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/sequence2-457734ed/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sequence2-457734ed/inputs/seq.fa: 1 curr_seq: _AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA 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 148 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: 745 n_atoms_counter: 745 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.....))).....(((...((((....))))..(((....))).(((....(((.......((((((....(((.(((((...)))))...)))))))))..........))).....)))....)))))))........._ chain: 1: _......................................((...................................................................................))......................._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 28, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 27, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 86, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 85, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 80, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 79, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 78, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 73, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 72, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 71, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 68, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 60, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 59, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 58, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 53, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 52, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 127 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: 3, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 2, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 1, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 0, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 39, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 38, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 124 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 148.000000 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/sequence2-457734ed/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sequence2-457734ed/inputs/seq.fa: 1 curr_seq: _AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA 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 148 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: 745 n_atoms_counter: 745 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.....))).....(((...((((....))))..(((....))).(((....(((.......((((((....(((.(((((...)))))...)))))))))..........))).....)))....)))))))........._ chain: 1: _......................................((...................................................................................))......................._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 28, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 27, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 86, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 85, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 80, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 79, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 78, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 73, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 72, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 71, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 68, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 60, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 59, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 58, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 53, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 52, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 127 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: 3, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 2, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 1, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 0, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 39, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 38, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 124 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 148.000000 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/sequence2-457734ed/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sequence2-457734ed/inputs/seq.fa: 1 curr_seq: _AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA 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 148 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: 745 n_atoms_counter: 745 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.....))).....(((...((((....))))..(((....))).(((....(((.......((((((....(((.(((((...)))))...)))))))))..........))).....)))....)))))))........._ chain: 1: _......................................((...................................................................................))......................._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 28, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 27, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 86, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 85, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 80, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 79, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 78, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 73, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 72, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 71, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 68, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 60, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 59, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 58, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 53, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 52, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 127 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: 3, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 2, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 1, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 0, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 39, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 38, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 124 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 148.000000 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/sequence2-457734ed/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sequence2-457734ed/inputs/seq.fa: 1 curr_seq: _AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA 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 148 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: 745 n_atoms_counter: 745 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.....))).....(((...((((....))))..(((....))).(((....(((.......((((((....(((.(((((...)))))...)))))))))..........))).....)))....)))))))........._ chain: 1: _......................................((...................................................................................))......................._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 28, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 27, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 86, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 85, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 80, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 79, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 78, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 73, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 72, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 71, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 68, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 60, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 59, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 58, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 53, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 52, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 127 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: 3, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 2, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 1, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 0, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 39, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 38, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 124 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 148.000000 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/sequence2-457734ed/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sequence2-457734ed/inputs/seq.fa: 1 curr_seq: _AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA 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 148 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: 745 n_atoms_counter: 745 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.....))).....(((...((((....))))..(((....))).(((....(((.......((((((....(((.(((((...)))))...)))))))))..........))).....)))....)))))))........._ chain: 1: _......................................((...................................................................................))......................._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 28, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 27, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 86, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 85, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 80, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 79, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 78, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 73, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 72, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 71, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 68, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 60, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 59, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 58, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 53, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 52, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 127 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: 3, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 2, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 1, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 0, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 39, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 38, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 124 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 148.000000 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/sequence2-457734ed/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sequence2-457734ed/inputs/seq.fa: 1 curr_seq: _AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA 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 148 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: 745 n_atoms_counter: 745 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.....))).....(((...((((....))))..(((....))).(((....(((.......((((((....(((.(((((...)))))...)))))))))..........))).....)))....)))))))........._ chain: 1: _......................................((...................................................................................))......................._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 28, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 27, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 86, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 85, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 80, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 79, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 78, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 73, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 72, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 71, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 68, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 60, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 59, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 58, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 53, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 52, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 127 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: 3, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 2, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 1, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 0, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 39, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 38, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 124 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 148.000000 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/sequence2-457734ed/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sequence2-457734ed/inputs/seq.fa: 1 curr_seq: _AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA 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 148 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: 745 n_atoms_counter: 745 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.....))).....(((...((((....))))..(((....))).(((....(((.......((((((....(((.(((((...)))))...)))))))))..........))).....)))....)))))))........._ chain: 1: _......................................((...................................................................................))......................._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 28, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 27, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 86, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 85, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 80, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 79, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 78, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 73, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 72, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 71, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 68, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 60, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 59, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 58, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 53, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 52, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 127 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: 3, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 2, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 1, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 0, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 39, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 38, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 124 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 148.000000 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/sequence2-457734ed/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sequence2-457734ed/inputs/seq.fa: 1 curr_seq: _AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA 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 148 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: 745 n_atoms_counter: 745 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.....))).....(((...((((....))))..(((....))).(((....(((.......((((((....(((.(((((...)))))...)))))))))..........))).....)))....)))))))........._ chain: 1: _......................................((...................................................................................))......................._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 28, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 27, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 86, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 85, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 80, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 79, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 78, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 73, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 72, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 71, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 68, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 60, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 59, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 58, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 53, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 52, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 127 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: 3, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 2, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 1, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 0, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 39, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 38, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 124 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 148.000000 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/sequence2-457734ed/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sequence2-457734ed/inputs/seq.fa: 1 curr_seq: _AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA 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 148 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: 745 n_atoms_counter: 745 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.....))).....(((...((((....))))..(((....))).(((....(((.......((((((....(((.(((((...)))))...)))))))))..........))).....)))....)))))))........._ chain: 1: _......................................((...................................................................................))......................._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 28, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 27, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 86, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 85, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 80, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 79, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 78, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 73, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 72, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 71, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 68, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 60, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 59, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 58, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 53, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 52, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 127 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: 3, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 2, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 1, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 0, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 39, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 38, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 124 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 148.000000 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/sequence2-457734ed/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sequence2-457734ed/inputs/seq.fa: 1 curr_seq: _AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGGUUCUUUGCAAGAUUAAUAGGGAAUGCCUAUUGGCAGCUGUCCCCGCAACUGUAAACAGCGAGUUAAUCGCCUGAAACCACUGGAUUUUCUGGGAAGGUGGCGAUAACGUUUGAGCUGGAAGCCAGUAGACCUACCUUAAUCAAUA 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 148 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: 745 n_atoms_counter: 745 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.....))).....(((...((((....))))..(((....))).(((....(((.......((((((....(((.(((((...)))))...)))))))))..........))).....)))....)))))))........._ chain: 1: _......................................((...................................................................................))......................._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 29, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 28, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 27, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 86, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 85, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 80, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 79, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 78, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 73, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 72, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 71, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 70, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 69, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 68, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 60, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 59, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 58, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 53, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 52, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 127 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: 3, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 2, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 1, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 0, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 39, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 38, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 124 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 148.000000 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: 2925.923442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2925.923442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.213373 (E_RNA) where: Base-Base interactions energy: -12.046 where: short stacking energy: -12.046 Base-Backbone interact. energy: -0.000 local terms energy: -576.167091 where: bonds (distance) C4'-P energy: -143.794 bonds (distance) P-C4' energy: -133.303 flat angles C4'-P-C4' energy: -108.665 flat angles P-C4'-P energy: -124.301 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 3514.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 2925.923442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2925.923442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.213373 (E_RNA) where: Base-Base interactions energy: -12.046 where: short stacking energy: -12.046 Base-Backbone interact. energy: -0.000 local terms energy: -576.167091 where: bonds (distance) C4'-P energy: -143.794 bonds (distance) P-C4' energy: -133.303 flat angles C4'-P-C4' energy: -108.665 flat angles P-C4'-P energy: -124.301 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 3514.137 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 2925.923442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2925.923442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.213373 (E_RNA) where: Base-Base interactions energy: -12.046 where: short stacking energy: -12.046 Base-Backbone interact. energy: -0.000 local terms energy: -576.167091 where: bonds (distance) C4'-P energy: -143.794 bonds (distance) P-C4' energy: -133.303 flat angles C4'-P-C4' energy: -108.665 flat angles P-C4'-P energy: -124.301 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 3514.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 2925.923442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2925.923442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.213373 (E_RNA) where: Base-Base interactions energy: -12.046 where: short stacking energy: -12.046 Base-Backbone interact. energy: -0.000 local terms energy: -576.167091 where: bonds (distance) C4'-P energy: -143.794 bonds (distance) P-C4' energy: -133.303 flat angles C4'-P-C4' energy: -108.665 flat angles P-C4'-P energy: -124.301 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 3514.137 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 2925.923442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2925.923442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.213373 (E_RNA) where: Base-Base interactions energy: -12.046 where: short stacking energy: -12.046 Base-Backbone interact. energy: -0.000 local terms energy: -576.167091 where: bonds (distance) C4'-P energy: -143.794 bonds (distance) P-C4' energy: -133.303 flat angles C4'-P-C4' energy: -108.665 flat angles P-C4'-P energy: -124.301 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 3514.137 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 2925.923442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2925.923442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.213373 (E_RNA) where: Base-Base interactions energy: -12.046 where: short stacking energy: -12.046 Base-Backbone interact. energy: -0.000 local terms energy: -576.167091 where: bonds (distance) C4'-P energy: -143.794 bonds (distance) P-C4' energy: -133.303 flat angles C4'-P-C4' energy: -108.665 flat angles P-C4'-P energy: -124.301 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 3514.137 (S_DIST_RNA) chem. 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: 2925.923442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2925.923442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.213373 (E_RNA) where: Base-Base interactions energy: -12.046 where: short stacking energy: -12.046 Base-Backbone interact. energy: -0.000 local terms energy: -576.167091 where: bonds (distance) C4'-P energy: -143.794 bonds (distance) P-C4' energy: -133.303 flat angles C4'-P-C4' energy: -108.665 flat angles P-C4'-P energy: -124.301 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 3514.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 2925.923442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2925.923442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.213373 (E_RNA) where: Base-Base interactions energy: -12.046 where: short stacking energy: -12.046 Base-Backbone interact. energy: -0.000 local terms energy: -576.167091 where: bonds (distance) C4'-P energy: -143.794 bonds (distance) P-C4' energy: -133.303 flat angles C4'-P-C4' energy: -108.665 flat angles P-C4'-P energy: -124.301 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 3514.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 2925.923442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2925.923442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.213373 (E_RNA) where: Base-Base interactions energy: -12.046 where: short stacking energy: -12.046 Base-Backbone interact. energy: -0.000 local terms energy: -576.167091 where: bonds (distance) C4'-P energy: -143.794 bonds (distance) P-C4' energy: -133.303 flat angles C4'-P-C4' energy: -108.665 flat angles P-C4'-P energy: -124.301 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 3514.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 2925.923442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2925.923442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.213373 (E_RNA) where: Base-Base interactions energy: -12.046 where: short stacking energy: -12.046 Base-Backbone interact. energy: -0.000 local terms energy: -576.167091 where: bonds (distance) C4'-P energy: -143.794 bonds (distance) P-C4' energy: -133.303 flat angles C4'-P-C4' energy: -108.665 flat angles P-C4'-P energy: -124.301 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 3514.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1017.404405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.404405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.085357 (E_RNA) where: Base-Base interactions energy: -652.711 where: short stacking energy: -298.825 Base-Backbone interact. energy: -1.997 local terms energy: -407.378169 where: bonds (distance) C4'-P energy: -99.397 bonds (distance) P-C4' energy: -97.967 flat angles C4'-P-C4' energy: -90.278 flat angles P-C4'-P energy: -51.522 tors. eta vs tors. theta energy: -68.215 Dist. restrs. and SS energy: 44.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -1005.356736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.356736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.534810 (E_RNA) where: Base-Base interactions energy: -621.211 where: short stacking energy: -282.370 Base-Backbone interact. energy: -1.942 local terms energy: -402.381079 where: bonds (distance) C4'-P energy: -92.017 bonds (distance) P-C4' energy: -98.054 flat angles C4'-P-C4' energy: -96.189 flat angles P-C4'-P energy: -51.454 tors. eta vs tors. theta energy: -64.667 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -931.449624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.449624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.022740 (E_RNA) where: Base-Base interactions energy: -604.704 where: short stacking energy: -286.597 Base-Backbone interact. energy: -0.188 local terms energy: -379.131012 where: bonds (distance) C4'-P energy: -96.634 bonds (distance) P-C4' energy: -86.076 flat angles C4'-P-C4' energy: -89.382 flat angles P-C4'-P energy: -45.591 tors. eta vs tors. theta energy: -61.449 Dist. restrs. and SS energy: 52.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1009.277270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.277270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.612463 (E_RNA) where: Base-Base interactions energy: -669.324 where: short stacking energy: -287.916 Base-Backbone interact. energy: -0.334 local terms energy: -369.954472 where: bonds (distance) C4'-P energy: -82.376 bonds (distance) P-C4' energy: -93.281 flat angles C4'-P-C4' energy: -81.285 flat angles P-C4'-P energy: -55.598 tors. eta vs tors. theta energy: -57.414 Dist. restrs. and SS energy: 30.335 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -766.194354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.194354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.642790 (E_RNA) where: Base-Base interactions energy: -495.363 where: short stacking energy: -214.267 Base-Backbone interact. energy: 2.107 local terms energy: -314.386646 where: bonds (distance) C4'-P energy: -73.436 bonds (distance) P-C4' energy: -87.078 flat angles C4'-P-C4' energy: -78.071 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 41.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -903.492151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.492151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.123499 (E_RNA) where: Base-Base interactions energy: -610.663 where: short stacking energy: -251.347 Base-Backbone interact. energy: -0.700 local terms energy: -321.760176 where: bonds (distance) C4'-P energy: -72.741 bonds (distance) P-C4' energy: -86.470 flat angles C4'-P-C4' energy: -66.910 flat angles P-C4'-P energy: -43.777 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 29.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -826.861221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.861221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.003609 (E_RNA) where: Base-Base interactions energy: -573.947 where: short stacking energy: -234.425 Base-Backbone interact. energy: -1.910 local terms energy: -283.146518 where: bonds (distance) C4'-P energy: -59.669 bonds (distance) P-C4' energy: -87.176 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 32.142 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -812.323527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.323527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.957599 (E_RNA) where: Base-Base interactions energy: -528.721 where: short stacking energy: -241.134 Base-Backbone interact. energy: -0.134 local terms energy: -321.102316 where: bonds (distance) C4'-P energy: -78.094 bonds (distance) P-C4' energy: -75.011 flat angles C4'-P-C4' energy: -72.833 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -62.594 Dist. restrs. and SS energy: 37.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -853.915872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.915872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.856184 (E_RNA) where: Base-Base interactions energy: -579.450 where: short stacking energy: -236.760 Base-Backbone interact. energy: 1.352 local terms energy: -305.757399 where: bonds (distance) C4'-P energy: -91.620 bonds (distance) P-C4' energy: -68.961 flat angles C4'-P-C4' energy: -61.300 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 29.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -534.111757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.111757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.243698 (E_RNA) where: Base-Base interactions energy: -363.098 where: short stacking energy: -140.113 Base-Backbone interact. energy: -0.439 local terms energy: -210.706936 where: bonds (distance) C4'-P energy: -80.588 bonds (distance) P-C4' energy: -64.737 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: 2.021 Dist. restrs. and SS energy: 40.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1084.032785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.032785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.842678 (E_RNA) where: Base-Base interactions energy: -701.164 where: short stacking energy: -309.530 Base-Backbone interact. energy: -1.835 local terms energy: -412.843949 where: bonds (distance) C4'-P energy: -99.765 bonds (distance) P-C4' energy: -102.621 flat angles C4'-P-C4' energy: -93.829 flat angles P-C4'-P energy: -53.388 tors. eta vs tors. theta energy: -63.241 Dist. restrs. and SS energy: 31.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1109.456480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.456480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.158049 (E_RNA) where: Base-Base interactions energy: -703.671 where: short stacking energy: -295.003 Base-Backbone interact. energy: -0.945 local terms energy: -416.541470 where: bonds (distance) C4'-P energy: -92.772 bonds (distance) P-C4' energy: -89.166 flat angles C4'-P-C4' energy: -94.599 flat angles P-C4'-P energy: -61.019 tors. eta vs tors. theta energy: -78.986 Dist. restrs. and SS energy: 11.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -989.791779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.791779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.402621 (E_RNA) where: Base-Base interactions energy: -635.307 where: short stacking energy: -287.896 Base-Backbone interact. energy: 0.324 local terms energy: -397.419463 where: bonds (distance) C4'-P energy: -80.784 bonds (distance) P-C4' energy: -100.924 flat angles C4'-P-C4' energy: -80.526 flat angles P-C4'-P energy: -62.474 tors. eta vs tors. theta energy: -72.711 Dist. restrs. and SS energy: 42.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1069.838803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.838803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.934123 (E_RNA) where: Base-Base interactions energy: -709.822 where: short stacking energy: -258.480 Base-Backbone interact. energy: -1.971 local terms energy: -381.141482 where: bonds (distance) C4'-P energy: -90.260 bonds (distance) P-C4' energy: -88.922 flat angles C4'-P-C4' energy: -93.771 flat angles P-C4'-P energy: -63.555 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 23.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -955.559907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.559907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.577466 (E_RNA) where: Base-Base interactions energy: -632.215 where: short stacking energy: -258.356 Base-Backbone interact. energy: 0.947 local terms energy: -361.309380 where: bonds (distance) C4'-P energy: -82.095 bonds (distance) P-C4' energy: -91.246 flat angles C4'-P-C4' energy: -90.329 flat angles P-C4'-P energy: -43.738 tors. eta vs tors. theta energy: -53.901 Dist. restrs. and SS energy: 37.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -992.013759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.013759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.415267 (E_RNA) where: Base-Base interactions energy: -663.778 where: short stacking energy: -286.022 Base-Backbone interact. energy: -0.791 local terms energy: -355.846877 where: bonds (distance) C4'-P energy: -85.359 bonds (distance) P-C4' energy: -79.181 flat angles C4'-P-C4' energy: -85.621 flat angles P-C4'-P energy: -51.582 tors. eta vs tors. theta energy: -54.105 Dist. restrs. and SS energy: 28.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -909.607229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.607229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.216846 (E_RNA) where: Base-Base interactions energy: -618.783 where: short stacking energy: -257.115 Base-Backbone interact. energy: -0.002 local terms energy: -306.431806 where: bonds (distance) C4'-P energy: -79.234 bonds (distance) P-C4' energy: -82.518 flat angles C4'-P-C4' energy: -65.586 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 15.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -858.890464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.890464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.986672 (E_RNA) where: Base-Base interactions energy: -560.476 where: short stacking energy: -225.911 Base-Backbone interact. energy: 2.603 local terms energy: -333.113147 where: bonds (distance) C4'-P energy: -74.069 bonds (distance) P-C4' energy: -95.095 flat angles C4'-P-C4' energy: -70.368 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 32.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -945.347632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.347632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.819600 (E_RNA) where: Base-Base interactions energy: -639.516 where: short stacking energy: -248.109 Base-Backbone interact. energy: 1.523 local terms energy: -327.827026 where: bonds (distance) C4'-P energy: -75.357 bonds (distance) P-C4' energy: -82.559 flat angles C4'-P-C4' energy: -71.772 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -54.907 Dist. restrs. and SS energy: 20.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -854.386555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.386555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.662702 (E_RNA) where: Base-Base interactions energy: -575.137 where: short stacking energy: -247.825 Base-Backbone interact. energy: -0.442 local terms energy: -310.083171 where: bonds (distance) C4'-P energy: -82.635 bonds (distance) P-C4' energy: -75.779 flat angles C4'-P-C4' energy: -59.284 flat angles P-C4'-P energy: -44.455 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 31.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1157.809174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.809174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.921027 (E_RNA) where: Base-Base interactions energy: -771.256 where: short stacking energy: -304.553 Base-Backbone interact. energy: -0.996 local terms energy: -418.668747 where: bonds (distance) C4'-P energy: -95.253 bonds (distance) P-C4' energy: -95.656 flat angles C4'-P-C4' energy: -96.006 flat angles P-C4'-P energy: -54.229 tors. eta vs tors. theta energy: -77.524 Dist. restrs. and SS energy: 33.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1065.609827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.609827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.447301 (E_RNA) where: Base-Base interactions energy: -716.134 where: short stacking energy: -298.839 Base-Backbone interact. energy: -2.339 local terms energy: -372.974572 where: bonds (distance) C4'-P energy: -80.842 bonds (distance) P-C4' energy: -93.999 flat angles C4'-P-C4' energy: -83.593 flat angles P-C4'-P energy: -55.614 tors. eta vs tors. theta energy: -58.926 Dist. restrs. and SS energy: 25.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1136.323275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.323275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.709996 (E_RNA) where: Base-Base interactions energy: -745.619 where: short stacking energy: -300.969 Base-Backbone interact. energy: -1.206 local terms energy: -420.885558 where: bonds (distance) C4'-P energy: -81.383 bonds (distance) P-C4' energy: -97.666 flat angles C4'-P-C4' energy: -86.942 flat angles P-C4'-P energy: -66.588 tors. eta vs tors. theta energy: -88.306 Dist. restrs. and SS energy: 31.387 (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: 4 Temperature: 1.050000 Total energy: -1083.567810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.567810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.448620 (E_RNA) where: Base-Base interactions energy: -721.632 where: short stacking energy: -305.711 Base-Backbone interact. energy: -0.135 local terms energy: -403.681532 where: bonds (distance) C4'-P energy: -93.348 bonds (distance) P-C4' energy: -98.247 flat angles C4'-P-C4' energy: -93.782 flat angles P-C4'-P energy: -54.714 tors. eta vs tors. theta energy: -63.590 Dist. restrs. and SS energy: 41.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1011.892653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.892653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.594397 (E_RNA) where: Base-Base interactions energy: -694.188 where: short stacking energy: -286.472 Base-Backbone interact. energy: -0.446 local terms energy: -334.961212 where: bonds (distance) C4'-P energy: -78.263 bonds (distance) P-C4' energy: -92.794 flat angles C4'-P-C4' energy: -71.778 flat angles P-C4'-P energy: -45.553 tors. eta vs tors. theta energy: -46.574 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -999.100891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.100891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.150235 (E_RNA) where: Base-Base interactions energy: -678.311 where: short stacking energy: -292.061 Base-Backbone interact. energy: -0.790 local terms energy: -336.049379 where: bonds (distance) C4'-P energy: -80.043 bonds (distance) P-C4' energy: -74.689 flat angles C4'-P-C4' energy: -74.446 flat angles P-C4'-P energy: -50.509 tors. eta vs tors. theta energy: -56.362 Dist. restrs. and SS energy: 16.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -997.425519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.425519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.073200 (E_RNA) where: Base-Base interactions energy: -661.350 where: short stacking energy: -277.567 Base-Backbone interact. energy: -0.891 local terms energy: -353.832204 where: bonds (distance) C4'-P energy: -82.254 bonds (distance) P-C4' energy: -74.419 flat angles C4'-P-C4' energy: -84.593 flat angles P-C4'-P energy: -49.399 tors. eta vs tors. theta energy: -63.168 Dist. restrs. and SS energy: 18.648 (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: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -936.391364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.391364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.262737 (E_RNA) where: Base-Base interactions energy: -648.942 where: short stacking energy: -265.493 Base-Backbone interact. energy: -1.686 local terms energy: -313.634462 where: bonds (distance) C4'-P energy: -60.320 bonds (distance) P-C4' energy: -66.416 flat angles C4'-P-C4' energy: -80.621 flat angles P-C4'-P energy: -48.440 tors. eta vs tors. theta energy: -57.837 Dist. restrs. and SS energy: 27.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -964.959558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.959558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.640305 (E_RNA) where: Base-Base interactions energy: -657.192 where: short stacking energy: -276.409 Base-Backbone interact. energy: 1.413 local terms energy: -325.861733 where: bonds (distance) C4'-P energy: -66.292 bonds (distance) P-C4' energy: -83.295 flat angles C4'-P-C4' energy: -84.673 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -55.528 Dist. restrs. and SS energy: 16.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -768.566218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.566218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.553329 (E_RNA) where: Base-Base interactions energy: -486.081 where: short stacking energy: -195.146 Base-Backbone interact. energy: -0.392 local terms energy: -311.080458 where: bonds (distance) C4'-P energy: -62.910 bonds (distance) P-C4' energy: -69.268 flat angles C4'-P-C4' energy: -86.835 flat angles P-C4'-P energy: -49.619 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 28.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1147.997604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.997604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.165223 (E_RNA) where: Base-Base interactions energy: -778.186 where: short stacking energy: -339.287 Base-Backbone interact. energy: -2.138 local terms energy: -404.841220 where: bonds (distance) C4'-P energy: -93.860 bonds (distance) P-C4' energy: -87.159 flat angles C4'-P-C4' energy: -97.621 flat angles P-C4'-P energy: -52.618 tors. eta vs tors. theta energy: -73.583 Dist. restrs. and SS energy: 37.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1217.030920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.030920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.735293 (E_RNA) where: Base-Base interactions energy: -806.465 where: short stacking energy: -322.898 Base-Backbone interact. energy: -1.352 local terms energy: -443.918692 where: bonds (distance) C4'-P energy: -86.876 bonds (distance) P-C4' energy: -96.128 flat angles C4'-P-C4' energy: -95.772 flat angles P-C4'-P energy: -69.706 tors. eta vs tors. theta energy: -95.437 Dist. restrs. and SS energy: 34.704 (S_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: 5 Temperature: 1.000000 Total energy: -1122.294665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.294665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.355023 (E_RNA) where: Base-Base interactions energy: -724.060 where: short stacking energy: -280.239 Base-Backbone interact. energy: -2.596 local terms energy: -408.698619 where: bonds (distance) C4'-P energy: -84.248 bonds (distance) P-C4' energy: -92.658 flat angles C4'-P-C4' energy: -102.254 flat angles P-C4'-P energy: -52.447 tors. eta vs tors. theta energy: -77.092 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: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1138.110562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.110562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.987336 (E_RNA) where: Base-Base interactions energy: -760.484 where: short stacking energy: -314.360 Base-Backbone interact. energy: -2.625 local terms energy: -388.877786 where: bonds (distance) C4'-P energy: -93.022 bonds (distance) P-C4' energy: -78.779 flat angles C4'-P-C4' energy: -80.811 flat angles P-C4'-P energy: -57.916 tors. eta vs tors. theta energy: -78.350 Dist. restrs. and SS energy: 13.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1049.852899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.852899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.329037 (E_RNA) where: Base-Base interactions energy: -709.383 where: short stacking energy: -302.396 Base-Backbone interact. energy: -2.602 local terms energy: -354.343517 where: bonds (distance) C4'-P energy: -89.843 bonds (distance) P-C4' energy: -69.246 flat angles C4'-P-C4' energy: -79.037 flat angles P-C4'-P energy: -54.675 tors. eta vs tors. theta energy: -61.542 Dist. restrs. and SS energy: 16.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1054.364021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.364021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.565681 (E_RNA) where: Base-Base interactions energy: -711.684 where: short stacking energy: -291.400 Base-Backbone interact. energy: -2.098 local terms energy: -365.783457 where: bonds (distance) C4'-P energy: -86.063 bonds (distance) P-C4' energy: -84.933 flat angles C4'-P-C4' energy: -85.856 flat angles P-C4'-P energy: -55.790 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: 25.202 (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: 5 Temperature: 1.200000 Total energy: -945.072714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.072714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.819100 (E_RNA) where: Base-Base interactions energy: -635.427 where: short stacking energy: -271.964 Base-Backbone interact. energy: -1.847 local terms energy: -339.544237 where: bonds (distance) C4'-P energy: -81.527 bonds (distance) P-C4' energy: -88.680 flat angles C4'-P-C4' energy: -73.252 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -57.540 Dist. restrs. and SS energy: 31.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -971.689725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.689725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.677478 (E_RNA) where: Base-Base interactions energy: -662.631 where: short stacking energy: -261.167 Base-Backbone interact. energy: 0.483 local terms energy: -330.530176 where: bonds (distance) C4'-P energy: -71.446 bonds (distance) P-C4' energy: -71.173 flat angles C4'-P-C4' energy: -88.812 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -55.281 Dist. restrs. and SS energy: 20.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1037.976233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.976233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.673562 (E_RNA) where: Base-Base interactions energy: -736.993 where: short stacking energy: -300.299 Base-Backbone interact. energy: 0.935 local terms energy: -316.615596 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -72.115 flat angles C4'-P-C4' energy: -87.677 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -61.607 Dist. restrs. and SS energy: 14.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -889.632458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.632458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.106390 (E_RNA) where: Base-Base interactions energy: -588.380 where: short stacking energy: -241.510 Base-Backbone interact. energy: 7.048 local terms energy: -329.774499 where: bonds (distance) C4'-P energy: -77.216 bonds (distance) P-C4' energy: -83.690 flat angles C4'-P-C4' energy: -66.595 flat angles P-C4'-P energy: -50.084 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 21.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1264.275712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.275712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.201352 (E_RNA) where: Base-Base interactions energy: -885.223 where: short stacking energy: -359.923 Base-Backbone interact. energy: -1.973 local terms energy: -411.004976 where: bonds (distance) C4'-P energy: -85.168 bonds (distance) P-C4' energy: -98.862 flat angles C4'-P-C4' energy: -80.628 flat angles P-C4'-P energy: -54.573 tors. eta vs tors. theta energy: -91.775 Dist. restrs. and SS energy: 33.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1145.321812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.321812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.238440 (E_RNA) where: Base-Base interactions energy: -764.321 where: short stacking energy: -315.637 Base-Backbone interact. energy: -1.628 local terms energy: -412.289954 where: bonds (distance) C4'-P energy: -83.956 bonds (distance) P-C4' energy: -92.615 flat angles C4'-P-C4' energy: -101.072 flat angles P-C4'-P energy: -61.341 tors. eta vs tors. theta energy: -73.307 Dist. restrs. and SS energy: 32.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1224.366024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.366024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.047428 (E_RNA) where: Base-Base interactions energy: -832.374 where: short stacking energy: -354.426 Base-Backbone interact. energy: -0.310 local terms energy: -405.364140 where: bonds (distance) C4'-P energy: -85.247 bonds (distance) P-C4' energy: -80.202 flat angles C4'-P-C4' energy: -99.021 flat angles P-C4'-P energy: -56.019 tors. eta vs tors. theta energy: -84.875 Dist. restrs. and SS energy: 13.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1081.021840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.021840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.373361 (E_RNA) where: Base-Base interactions energy: -700.909 where: short stacking energy: -313.484 Base-Backbone interact. energy: 0.063 local terms energy: -401.526997 where: bonds (distance) C4'-P energy: -97.045 bonds (distance) P-C4' energy: -84.788 flat angles C4'-P-C4' energy: -93.741 flat angles P-C4'-P energy: -53.163 tors. eta vs tors. theta energy: -72.790 Dist. restrs. and SS energy: 21.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1109.837804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.837804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.960414 (E_RNA) where: Base-Base interactions energy: -726.120 where: short stacking energy: -311.339 Base-Backbone interact. energy: -0.757 local terms energy: -398.083708 where: bonds (distance) C4'-P energy: -82.164 bonds (distance) P-C4' energy: -87.394 flat angles C4'-P-C4' energy: -86.149 flat angles P-C4'-P energy: -57.878 tors. eta vs tors. theta energy: -84.499 Dist. restrs. and SS energy: 15.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1071.955150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.955150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.186155 (E_RNA) where: Base-Base interactions energy: -731.473 where: short stacking energy: -307.694 Base-Backbone interact. energy: -0.901 local terms energy: -355.812180 where: bonds (distance) C4'-P energy: -76.771 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -72.016 flat angles P-C4'-P energy: -58.892 tors. eta vs tors. theta energy: -71.193 Dist. restrs. and SS energy: 16.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1077.536887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.536887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.194698 (E_RNA) where: Base-Base interactions energy: -731.823 where: short stacking energy: -301.501 Base-Backbone interact. energy: 0.747 local terms energy: -362.118155 where: bonds (distance) C4'-P energy: -73.396 bonds (distance) P-C4' energy: -90.444 flat angles C4'-P-C4' energy: -83.244 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -76.188 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: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -917.318656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.318656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.507375 (E_RNA) where: Base-Base interactions energy: -604.339 where: short stacking energy: -261.709 Base-Backbone interact. energy: 3.377 local terms energy: -337.545490 where: bonds (distance) C4'-P energy: -84.167 bonds (distance) P-C4' energy: -78.801 flat angles C4'-P-C4' energy: -72.602 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -58.809 Dist. restrs. and SS energy: 21.189 (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: 6 Temperature: 1.300000 Total energy: -1065.921898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.921898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.420760 (E_RNA) where: Base-Base interactions energy: -744.147 where: short stacking energy: -289.784 Base-Backbone interact. energy: -0.793 local terms energy: -330.480951 where: bonds (distance) C4'-P energy: -60.830 bonds (distance) P-C4' energy: -78.027 flat angles C4'-P-C4' energy: -76.284 flat angles P-C4'-P energy: -56.487 tors. eta vs tors. theta energy: -58.853 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -994.959217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.959217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.866094 (E_RNA) where: Base-Base interactions energy: -680.557 where: short stacking energy: -253.272 Base-Backbone interact. energy: -1.202 local terms energy: -317.106605 where: bonds (distance) C4'-P energy: -71.194 bonds (distance) P-C4' energy: -63.011 flat angles C4'-P-C4' energy: -77.529 flat angles P-C4'-P energy: -52.149 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1295.901101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.901101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.792211 (E_RNA) where: Base-Base interactions energy: -896.420 where: short stacking energy: -386.728 Base-Backbone interact. energy: -1.388 local terms energy: -434.984372 where: bonds (distance) C4'-P energy: -98.817 bonds (distance) P-C4' energy: -88.227 flat angles C4'-P-C4' energy: -100.572 flat angles P-C4'-P energy: -57.616 tors. eta vs tors. theta energy: -89.751 Dist. restrs. and SS energy: 36.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1351.652944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.652944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.230243 (E_RNA) where: Base-Base interactions energy: -942.344 where: short stacking energy: -372.721 Base-Backbone interact. energy: 3.137 local terms energy: -423.023340 where: bonds (distance) C4'-P energy: -96.744 bonds (distance) P-C4' energy: -74.629 flat angles C4'-P-C4' energy: -98.612 flat angles P-C4'-P energy: -63.983 tors. eta vs tors. theta energy: -89.056 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1107.309882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.309882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.633525 (E_RNA) where: Base-Base interactions energy: -716.126 where: short stacking energy: -298.367 Base-Backbone interact. energy: -1.988 local terms energy: -424.519641 where: bonds (distance) C4'-P energy: -109.202 bonds (distance) P-C4' energy: -96.593 flat angles C4'-P-C4' energy: -93.982 flat angles P-C4'-P energy: -52.531 tors. eta vs tors. theta energy: -72.211 Dist. restrs. and SS energy: 35.324 (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: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1112.140043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.140043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.954418 (E_RNA) where: Base-Base interactions energy: -748.343 where: short stacking energy: -315.606 Base-Backbone interact. energy: -0.843 local terms energy: -376.768094 where: bonds (distance) C4'-P energy: -85.897 bonds (distance) P-C4' energy: -82.598 flat angles C4'-P-C4' energy: -82.690 flat angles P-C4'-P energy: -46.208 tors. eta vs tors. theta energy: -79.377 Dist. restrs. and SS energy: 13.814 (S_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: -1170.551553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.551553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.511180 (E_RNA) where: Base-Base interactions energy: -797.206 where: short stacking energy: -335.691 Base-Backbone interact. energy: 0.633 local terms energy: -386.938182 where: bonds (distance) C4'-P energy: -87.077 bonds (distance) P-C4' energy: -89.754 flat angles C4'-P-C4' energy: -94.310 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -74.194 Dist. restrs. and SS energy: 12.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1170.547587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.547587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.134927 (E_RNA) where: Base-Base interactions energy: -807.109 where: short stacking energy: -326.719 Base-Backbone interact. energy: -1.746 local terms energy: -372.279603 where: bonds (distance) C4'-P energy: -74.880 bonds (distance) P-C4' energy: -82.869 flat angles C4'-P-C4' energy: -91.656 flat angles P-C4'-P energy: -48.760 tors. eta vs tors. theta energy: -74.115 Dist. restrs. and SS energy: 10.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -994.039218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.039218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.301909 (E_RNA) where: Base-Base interactions energy: -673.203 where: short stacking energy: -269.764 Base-Backbone interact. energy: -2.549 local terms energy: -341.550789 where: bonds (distance) C4'-P energy: -75.966 bonds (distance) P-C4' energy: -81.481 flat angles C4'-P-C4' energy: -71.671 flat angles P-C4'-P energy: -56.653 tors. eta vs tors. theta energy: -55.780 Dist. restrs. and SS energy: 23.263 (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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1064.047484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.047484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.320055 (E_RNA) where: Base-Base interactions energy: -721.871 where: short stacking energy: -288.698 Base-Backbone interact. energy: -4.762 local terms energy: -344.687180 where: bonds (distance) C4'-P energy: -82.591 bonds (distance) P-C4' energy: -72.888 flat angles C4'-P-C4' energy: -86.067 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -65.609 Dist. restrs. and SS energy: 7.273 (S_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: 7 Temperature: 1.300000 Total energy: -893.615210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.615210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.189417 (E_RNA) where: Base-Base interactions energy: -604.065 where: short stacking energy: -239.506 Base-Backbone interact. energy: 5.025 local terms energy: -309.149760 where: bonds (distance) C4'-P energy: -84.966 bonds (distance) P-C4' energy: -80.895 flat angles C4'-P-C4' energy: -67.795 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 14.574 (S_DIST_RNA) chem. 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: -983.617748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.617748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.815286 (E_RNA) where: Base-Base interactions energy: -681.298 where: short stacking energy: -272.121 Base-Backbone interact. energy: -0.448 local terms energy: -311.069989 where: bonds (distance) C4'-P energy: -73.784 bonds (distance) P-C4' energy: -64.066 flat angles C4'-P-C4' energy: -69.403 flat angles P-C4'-P energy: -54.866 tors. eta vs tors. theta energy: -48.951 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: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1380.496998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.496998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.557306 (E_RNA) where: Base-Base interactions energy: -947.838 where: short stacking energy: -387.583 Base-Backbone interact. energy: 2.308 local terms energy: -441.027171 where: bonds (distance) C4'-P energy: -98.308 bonds (distance) P-C4' energy: -101.037 flat angles C4'-P-C4' energy: -92.654 flat angles P-C4'-P energy: -60.005 tors. eta vs tors. theta energy: -89.024 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1274.248047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.248047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.396874 (E_RNA) where: Base-Base interactions energy: -861.627 where: short stacking energy: -358.330 Base-Backbone interact. energy: -3.152 local terms energy: -445.617763 where: bonds (distance) C4'-P energy: -86.875 bonds (distance) P-C4' energy: -94.064 flat angles C4'-P-C4' energy: -108.790 flat angles P-C4'-P energy: -55.650 tors. eta vs tors. theta energy: -100.239 Dist. restrs. and SS energy: 36.149 (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: 8 Temperature: 1.000000 Total energy: -1191.279720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.279720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.545682 (E_RNA) where: Base-Base interactions energy: -809.385 where: short stacking energy: -333.897 Base-Backbone interact. energy: -2.545 local terms energy: -394.615916 where: bonds (distance) C4'-P energy: -78.524 bonds (distance) P-C4' energy: -84.075 flat angles C4'-P-C4' energy: -91.406 flat angles P-C4'-P energy: -62.031 tors. eta vs tors. theta energy: -78.581 Dist. restrs. and SS energy: 15.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1065.854943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.854943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.599398 (E_RNA) where: Base-Base interactions energy: -715.138 where: short stacking energy: -263.033 Base-Backbone interact. energy: -1.726 local terms energy: -375.735672 where: bonds (distance) C4'-P energy: -93.331 bonds (distance) P-C4' energy: -78.912 flat angles C4'-P-C4' energy: -82.690 flat angles P-C4'-P energy: -52.955 tors. eta vs tors. theta energy: -67.847 Dist. restrs. and SS energy: 26.744 (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: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1105.745307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.745307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.407706 (E_RNA) where: Base-Base interactions energy: -746.976 where: short stacking energy: -314.280 Base-Backbone interact. energy: -0.139 local terms energy: -370.292454 where: bonds (distance) C4'-P energy: -95.967 bonds (distance) P-C4' energy: -81.694 flat angles C4'-P-C4' energy: -70.538 flat angles P-C4'-P energy: -55.990 tors. eta vs tors. theta energy: -66.104 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: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1179.754772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.754772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.625630 (E_RNA) where: Base-Base interactions energy: -806.725 where: short stacking energy: -340.616 Base-Backbone interact. energy: -0.609 local terms energy: -396.291689 where: bonds (distance) C4'-P energy: -78.451 bonds (distance) P-C4' energy: -84.092 flat angles C4'-P-C4' energy: -94.444 flat angles P-C4'-P energy: -57.995 tors. eta vs tors. theta energy: -81.310 Dist. restrs. and SS energy: 23.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1168.102805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.102805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.679917 (E_RNA) where: Base-Base interactions energy: -799.029 where: short stacking energy: -312.938 Base-Backbone interact. energy: 2.750 local terms energy: -377.400384 where: bonds (distance) C4'-P energy: -70.885 bonds (distance) P-C4' energy: -96.684 flat angles C4'-P-C4' energy: -87.436 flat angles P-C4'-P energy: -46.963 tors. eta vs tors. theta energy: -75.432 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1003.878060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.878060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.984981 (E_RNA) where: Base-Base interactions energy: -693.842 where: short stacking energy: -295.413 Base-Backbone interact. energy: 8.768 local terms energy: -335.910457 where: bonds (distance) C4'-P energy: -65.323 bonds (distance) P-C4' energy: -75.068 flat angles C4'-P-C4' energy: -82.824 flat angles P-C4'-P energy: -46.196 tors. eta vs tors. theta energy: -66.499 Dist. restrs. and SS energy: 17.107 (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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1029.713549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.713549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.205064 (E_RNA) where: Base-Base interactions energy: -710.220 where: short stacking energy: -268.206 Base-Backbone interact. energy: -0.238 local terms energy: -325.746784 where: bonds (distance) C4'-P energy: -72.769 bonds (distance) P-C4' energy: -64.526 flat angles C4'-P-C4' energy: -78.976 flat angles P-C4'-P energy: -49.789 tors. eta vs tors. theta energy: -59.687 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: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -864.020183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.020183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.538080 (E_RNA) where: Base-Base interactions energy: -592.034 where: short stacking energy: -243.029 Base-Backbone interact. energy: 1.786 local terms energy: -295.290603 where: bonds (distance) C4'-P energy: -81.057 bonds (distance) P-C4' energy: -65.291 flat angles C4'-P-C4' energy: -72.393 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -42.341 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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1405.771206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.771206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.398437 (E_RNA) where: Base-Base interactions energy: -979.899 where: short stacking energy: -387.951 Base-Backbone interact. energy: -1.666 local terms energy: -427.833943 where: bonds (distance) C4'-P energy: -86.532 bonds (distance) P-C4' energy: -95.659 flat angles C4'-P-C4' energy: -85.800 flat angles P-C4'-P energy: -62.273 tors. eta vs tors. theta energy: -97.570 Dist. restrs. and SS energy: 3.627 (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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1316.191664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.191664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.368728 (E_RNA) where: Base-Base interactions energy: -889.901 where: short stacking energy: -389.499 Base-Backbone interact. energy: 0.286 local terms energy: -457.753706 where: bonds (distance) C4'-P energy: -90.561 bonds (distance) P-C4' energy: -95.432 flat angles C4'-P-C4' energy: -95.898 flat angles P-C4'-P energy: -66.681 tors. eta vs tors. theta energy: -109.181 Dist. restrs. and SS energy: 31.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1247.243891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.243891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.080244 (E_RNA) where: Base-Base interactions energy: -848.662 where: short stacking energy: -367.431 Base-Backbone interact. energy: 3.543 local terms energy: -420.961057 where: bonds (distance) C4'-P energy: -86.955 bonds (distance) P-C4' energy: -88.228 flat angles C4'-P-C4' energy: -100.024 flat angles P-C4'-P energy: -57.155 tors. eta vs tors. theta energy: -88.599 Dist. restrs. and SS energy: 18.836 (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: 9 Temperature: 1.050000 Total energy: -1195.420474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.420474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.333659 (E_RNA) where: Base-Base interactions energy: -815.502 where: short stacking energy: -336.640 Base-Backbone interact. energy: -3.401 local terms energy: -391.430831 where: bonds (distance) C4'-P energy: -87.898 bonds (distance) P-C4' energy: -87.271 flat angles C4'-P-C4' energy: -86.908 flat angles P-C4'-P energy: -52.765 tors. eta vs tors. theta energy: -76.588 Dist. restrs. and SS energy: 14.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1030.064296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.064296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.210994 (E_RNA) where: Base-Base interactions energy: -682.210 where: short stacking energy: -292.014 Base-Backbone interact. energy: -3.090 local terms energy: -369.910894 where: bonds (distance) C4'-P energy: -79.569 bonds (distance) P-C4' energy: -77.580 flat angles C4'-P-C4' energy: -92.805 flat angles P-C4'-P energy: -52.041 tors. eta vs tors. theta energy: -67.916 Dist. restrs. and SS energy: 25.147 (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: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1207.585763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.585763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.135419 (E_RNA) where: Base-Base interactions energy: -828.981 where: short stacking energy: -343.905 Base-Backbone interact. energy: -1.605 local terms energy: -381.549295 where: bonds (distance) C4'-P energy: -75.546 bonds (distance) P-C4' energy: -84.343 flat angles C4'-P-C4' energy: -89.193 flat angles P-C4'-P energy: -55.488 tors. eta vs tors. theta energy: -76.980 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: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1140.817112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.817112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.115738 (E_RNA) where: Base-Base interactions energy: -778.523 where: short stacking energy: -318.608 Base-Backbone interact. energy: 3.734 local terms energy: -376.327101 where: bonds (distance) C4'-P energy: -69.328 bonds (distance) P-C4' energy: -85.204 flat angles C4'-P-C4' energy: -90.735 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -83.634 Dist. restrs. and SS energy: 10.299 (S_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: 9 Temperature: 1.250000 Total energy: -1142.009927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.009927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.599407 (E_RNA) where: Base-Base interactions energy: -806.664 where: short stacking energy: -320.193 Base-Backbone interact. energy: -2.991 local terms energy: -333.944468 where: bonds (distance) C4'-P energy: -64.047 bonds (distance) P-C4' energy: -71.016 flat angles C4'-P-C4' energy: -82.236 flat angles P-C4'-P energy: -47.218 tors. eta vs tors. theta energy: -69.428 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: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1007.147664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.147664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.223162 (E_RNA) where: Base-Base interactions energy: -681.255 where: short stacking energy: -263.816 Base-Backbone interact. energy: 0.745 local terms energy: -342.712943 where: bonds (distance) C4'-P energy: -78.646 bonds (distance) P-C4' energy: -85.249 flat angles C4'-P-C4' energy: -68.656 flat angles P-C4'-P energy: -52.407 tors. eta vs tors. theta energy: -57.755 Dist. restrs. and SS energy: 16.075 (S_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: 9 Temperature: 1.350000 Total energy: -913.642947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.642947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.079269 (E_RNA) where: Base-Base interactions energy: -649.997 where: short stacking energy: -284.634 Base-Backbone interact. energy: -3.519 local terms energy: -285.562937 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -66.020 flat angles C4'-P-C4' energy: -66.802 flat angles P-C4'-P energy: -54.262 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 25.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1417.240289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.240289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.052202 (E_RNA) where: Base-Base interactions energy: -981.109 where: short stacking energy: -385.581 Base-Backbone interact. energy: -0.306 local terms energy: -439.637572 where: bonds (distance) C4'-P energy: -88.942 bonds (distance) P-C4' energy: -87.581 flat angles C4'-P-C4' energy: -103.332 flat angles P-C4'-P energy: -59.083 tors. eta vs tors. theta energy: -100.699 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1333.348690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.348690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.763035 (E_RNA) where: Base-Base interactions energy: -929.092 where: short stacking energy: -387.609 Base-Backbone interact. energy: -1.055 local terms energy: -434.616242 where: bonds (distance) C4'-P energy: -84.525 bonds (distance) P-C4' energy: -91.485 flat angles C4'-P-C4' energy: -99.168 flat angles P-C4'-P energy: -52.434 tors. eta vs tors. theta energy: -107.004 Dist. restrs. and SS energy: 31.414 (S_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: 10 Temperature: 1.000000 Total energy: -1241.454877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.454877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.548587 (E_RNA) where: Base-Base interactions energy: -847.689 where: short stacking energy: -345.265 Base-Backbone interact. energy: -2.385 local terms energy: -410.474793 where: bonds (distance) C4'-P energy: -90.175 bonds (distance) P-C4' energy: -84.045 flat angles C4'-P-C4' energy: -94.636 flat angles P-C4'-P energy: -55.039 tors. eta vs tors. theta energy: -86.580 Dist. restrs. and SS energy: 19.094 (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: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1177.126588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.126588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.019358 (E_RNA) where: Base-Base interactions energy: -804.468 where: short stacking energy: -333.096 Base-Backbone interact. energy: -1.999 local terms energy: -388.552216 where: bonds (distance) C4'-P energy: -91.620 bonds (distance) P-C4' energy: -82.820 flat angles C4'-P-C4' energy: -89.967 flat angles P-C4'-P energy: -44.958 tors. eta vs tors. theta energy: -79.188 Dist. restrs. and SS energy: 17.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1226.388955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.388955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.823406 (E_RNA) where: Base-Base interactions energy: -843.295 where: short stacking energy: -341.050 Base-Backbone interact. energy: -3.885 local terms energy: -387.642754 where: bonds (distance) C4'-P energy: -79.493 bonds (distance) P-C4' energy: -63.112 flat angles C4'-P-C4' energy: -100.338 flat angles P-C4'-P energy: -66.668 tors. eta vs tors. theta energy: -78.031 Dist. restrs. and SS energy: 8.434 (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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -981.485341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.485341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.086111 (E_RNA) where: Base-Base interactions energy: -678.019 where: short stacking energy: -281.707 Base-Backbone interact. energy: -1.905 local terms energy: -324.162018 where: bonds (distance) C4'-P energy: -85.952 bonds (distance) P-C4' energy: -71.606 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -70.131 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: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1149.352783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.352783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.815619 (E_RNA) where: Base-Base interactions energy: -810.929 where: short stacking energy: -315.577 Base-Backbone interact. energy: 15.138 local terms energy: -354.025216 where: bonds (distance) C4'-P energy: -68.240 bonds (distance) P-C4' energy: -77.401 flat angles C4'-P-C4' energy: -76.740 flat angles P-C4'-P energy: -58.426 tors. eta vs tors. theta energy: -73.219 Dist. restrs. and SS energy: 0.463 (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: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1148.344410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.344410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.905140 (E_RNA) where: Base-Base interactions energy: -803.270 where: short stacking energy: -326.571 Base-Backbone interact. energy: -2.634 local terms energy: -353.001823 where: bonds (distance) C4'-P energy: -80.814 bonds (distance) P-C4' energy: -68.713 flat angles C4'-P-C4' energy: -90.624 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -70.782 Dist. restrs. and SS energy: 10.561 (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: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1028.396340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.396340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.524029 (E_RNA) where: Base-Base interactions energy: -691.981 where: short stacking energy: -251.345 Base-Backbone interact. energy: 1.899 local terms energy: -350.442559 where: bonds (distance) C4'-P energy: -67.185 bonds (distance) P-C4' energy: -85.654 flat angles C4'-P-C4' energy: -76.737 flat angles P-C4'-P energy: -50.861 tors. eta vs tors. theta energy: -70.004 Dist. restrs. and SS energy: 12.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1056.894970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.894970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.099013 (E_RNA) where: Base-Base interactions energy: -726.144 where: short stacking energy: -272.443 Base-Backbone interact. energy: 1.710 local terms energy: -338.664741 where: bonds (distance) C4'-P energy: -75.250 bonds (distance) P-C4' energy: -77.476 flat angles C4'-P-C4' energy: -76.443 flat angles P-C4'-P energy: -46.097 tors. eta vs tors. theta energy: -63.398 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1437.584712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.584712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.259160 (E_RNA) where: Base-Base interactions energy: -986.961 where: short stacking energy: -392.066 Base-Backbone interact. energy: -2.308 local terms energy: -455.990486 where: bonds (distance) C4'-P energy: -105.725 bonds (distance) P-C4' energy: -100.777 flat angles C4'-P-C4' energy: -101.556 flat angles P-C4'-P energy: -53.174 tors. eta vs tors. theta energy: -94.759 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: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1329.153186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.153186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.461016 (E_RNA) where: Base-Base interactions energy: -910.312 where: short stacking energy: -382.641 Base-Backbone interact. energy: -1.925 local terms energy: -452.223566 where: bonds (distance) C4'-P energy: -92.445 bonds (distance) P-C4' energy: -80.703 flat angles C4'-P-C4' energy: -104.617 flat angles P-C4'-P energy: -65.330 tors. eta vs tors. theta energy: -109.128 Dist. restrs. and SS energy: 35.308 (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: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1205.083002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.083002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.214846 (E_RNA) where: Base-Base interactions energy: -794.909 where: short stacking energy: -349.849 Base-Backbone interact. energy: -1.796 local terms energy: -426.510259 where: bonds (distance) C4'-P energy: -87.659 bonds (distance) P-C4' energy: -95.400 flat angles C4'-P-C4' energy: -93.728 flat angles P-C4'-P energy: -62.004 tors. eta vs tors. theta energy: -87.719 Dist. restrs. and SS energy: 18.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1297.866925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.866925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.357694 (E_RNA) where: Base-Base interactions energy: -888.776 where: short stacking energy: -363.106 Base-Backbone interact. energy: -1.553 local terms energy: -418.028278 where: bonds (distance) C4'-P energy: -87.815 bonds (distance) P-C4' energy: -95.134 flat angles C4'-P-C4' energy: -93.806 flat angles P-C4'-P energy: -56.058 tors. eta vs tors. theta energy: -85.216 Dist. restrs. and SS energy: 10.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1231.955936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.955936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.408547 (E_RNA) where: Base-Base interactions energy: -858.821 where: short stacking energy: -348.733 Base-Backbone interact. energy: -0.587 local terms energy: -383.001121 where: bonds (distance) C4'-P energy: -66.170 bonds (distance) P-C4' energy: -90.070 flat angles C4'-P-C4' energy: -73.040 flat angles P-C4'-P energy: -53.884 tors. eta vs tors. theta energy: -99.838 Dist. restrs. and SS energy: 10.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1229.892090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.892090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.260128 (E_RNA) where: Base-Base interactions energy: -863.995 where: short stacking energy: -330.333 Base-Backbone interact. energy: -3.637 local terms energy: -364.628130 where: bonds (distance) C4'-P energy: -61.597 bonds (distance) P-C4' energy: -93.047 flat angles C4'-P-C4' energy: -79.608 flat angles P-C4'-P energy: -61.269 tors. eta vs tors. theta energy: -69.107 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -941.416537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.416537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.365090 (E_RNA) where: Base-Base interactions energy: -620.904 where: short stacking energy: -263.097 Base-Backbone interact. energy: -0.834 local terms energy: -352.627086 where: bonds (distance) C4'-P energy: -81.553 bonds (distance) P-C4' energy: -89.536 flat angles C4'-P-C4' energy: -77.923 flat angles P-C4'-P energy: -56.711 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 32.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1113.965173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.965173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.178428 (E_RNA) where: Base-Base interactions energy: -779.189 where: short stacking energy: -305.315 Base-Backbone interact. energy: -2.430 local terms energy: -340.559315 where: bonds (distance) C4'-P energy: -79.916 bonds (distance) P-C4' energy: -65.335 flat angles C4'-P-C4' energy: -81.156 flat angles P-C4'-P energy: -48.246 tors. eta vs tors. theta energy: -65.905 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1019.937902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.937902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.459631 (E_RNA) where: Base-Base interactions energy: -704.197 where: short stacking energy: -268.027 Base-Backbone interact. energy: 1.669 local terms energy: -322.931562 where: bonds (distance) C4'-P energy: -83.364 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -82.133 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -53.877 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1033.356733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.356733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.674262 (E_RNA) where: Base-Base interactions energy: -725.828 where: short stacking energy: -292.018 Base-Backbone interact. energy: -2.020 local terms energy: -313.826298 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -65.974 flat angles C4'-P-C4' energy: -80.649 flat angles P-C4'-P energy: -52.685 tors. eta vs tors. theta energy: -60.333 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1460.183212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.183212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.565422 (E_RNA) where: Base-Base interactions energy: -1018.338 where: short stacking energy: -393.479 Base-Backbone interact. energy: -2.311 local terms energy: -441.916825 where: bonds (distance) C4'-P energy: -83.087 bonds (distance) P-C4' energy: -96.621 flat angles C4'-P-C4' energy: -100.201 flat angles P-C4'-P energy: -66.847 tors. eta vs tors. theta energy: -95.160 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1302.893985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.893985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.877245 (E_RNA) where: Base-Base interactions energy: -901.938 where: short stacking energy: -370.164 Base-Backbone interact. energy: 0.879 local terms energy: -433.817317 where: bonds (distance) C4'-P energy: -99.004 bonds (distance) P-C4' energy: -87.925 flat angles C4'-P-C4' energy: -93.348 flat angles P-C4'-P energy: -58.531 tors. eta vs tors. theta energy: -95.008 Dist. restrs. and SS energy: 31.983 (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: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1364.016524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.016524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.843680 (E_RNA) where: Base-Base interactions energy: -939.440 where: short stacking energy: -367.195 Base-Backbone interact. energy: -0.780 local terms energy: -429.622776 where: bonds (distance) C4'-P energy: -90.064 bonds (distance) P-C4' energy: -87.275 flat angles C4'-P-C4' energy: -95.144 flat angles P-C4'-P energy: -63.023 tors. eta vs tors. theta energy: -94.117 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1189.600648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.600648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.064951 (E_RNA) where: Base-Base interactions energy: -805.203 where: short stacking energy: -318.457 Base-Backbone interact. energy: -3.901 local terms energy: -399.961887 where: bonds (distance) C4'-P energy: -96.140 bonds (distance) P-C4' energy: -91.145 flat angles C4'-P-C4' energy: -81.546 flat angles P-C4'-P energy: -55.231 tors. eta vs tors. theta energy: -75.899 Dist. restrs. and SS energy: 19.464 (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: 12 Temperature: 1.100000 Total energy: -1239.682176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.682176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.609805 (E_RNA) where: Base-Base interactions energy: -847.087 where: short stacking energy: -333.605 Base-Backbone interact. energy: -1.592 local terms energy: -401.930967 where: bonds (distance) C4'-P energy: -90.933 bonds (distance) P-C4' energy: -89.064 flat angles C4'-P-C4' energy: -90.353 flat angles P-C4'-P energy: -54.918 tors. eta vs tors. theta energy: -76.663 Dist. restrs. and SS energy: 10.928 (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: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1256.786660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.786660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.282592 (E_RNA) where: Base-Base interactions energy: -875.920 where: short stacking energy: -338.092 Base-Backbone interact. energy: 1.343 local terms energy: -383.705923 where: bonds (distance) C4'-P energy: -75.180 bonds (distance) P-C4' energy: -90.323 flat angles C4'-P-C4' energy: -90.425 flat angles P-C4'-P energy: -52.616 tors. eta vs tors. theta energy: -75.163 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1178.277388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.277388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.592765 (E_RNA) where: Base-Base interactions energy: -813.136 where: short stacking energy: -337.048 Base-Backbone interact. energy: 1.082 local terms energy: -370.538264 where: bonds (distance) C4'-P energy: -64.710 bonds (distance) P-C4' energy: -83.286 flat angles C4'-P-C4' energy: -85.724 flat angles P-C4'-P energy: -53.926 tors. eta vs tors. theta energy: -82.893 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -874.923770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.923770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.698673 (E_RNA) where: Base-Base interactions energy: -585.035 where: short stacking energy: -228.299 Base-Backbone interact. energy: 3.552 local terms energy: -325.216138 where: bonds (distance) C4'-P energy: -78.776 bonds (distance) P-C4' energy: -78.951 flat angles C4'-P-C4' energy: -76.387 flat angles P-C4'-P energy: -55.352 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 31.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1059.074029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.074029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.784264 (E_RNA) where: Base-Base interactions energy: -724.098 where: short stacking energy: -284.104 Base-Backbone interact. energy: 1.031 local terms energy: -339.717735 where: bonds (distance) C4'-P energy: -72.945 bonds (distance) P-C4' energy: -78.997 flat angles C4'-P-C4' energy: -78.657 flat angles P-C4'-P energy: -51.715 tors. eta vs tors. theta energy: -57.403 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1015.158096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.158096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.238942 (E_RNA) where: Base-Base interactions energy: -670.041 where: short stacking energy: -271.985 Base-Backbone interact. energy: 0.700 local terms energy: -355.898140 where: bonds (distance) C4'-P energy: -78.146 bonds (distance) P-C4' energy: -80.512 flat angles C4'-P-C4' energy: -77.930 flat angles P-C4'-P energy: -55.208 tors. eta vs tors. theta energy: -64.101 Dist. restrs. and SS energy: 10.081 (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: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1440.117410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.117410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.067512 (E_RNA) where: Base-Base interactions energy: -1009.940 where: short stacking energy: -396.887 Base-Backbone interact. energy: -1.834 local terms energy: -432.293644 where: bonds (distance) C4'-P energy: -80.937 bonds (distance) P-C4' energy: -89.898 flat angles C4'-P-C4' energy: -96.806 flat angles P-C4'-P energy: -67.531 tors. eta vs tors. theta energy: -97.121 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1424.304728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.304728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.447280 (E_RNA) where: Base-Base interactions energy: -975.246 where: short stacking energy: -410.765 Base-Backbone interact. energy: -2.359 local terms energy: -452.842756 where: bonds (distance) C4'-P energy: -98.762 bonds (distance) P-C4' energy: -89.562 flat angles C4'-P-C4' energy: -92.029 flat angles P-C4'-P energy: -61.326 tors. eta vs tors. theta energy: -111.164 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1288.558999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.558999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.601221 (E_RNA) where: Base-Base interactions energy: -886.101 where: short stacking energy: -366.502 Base-Backbone interact. energy: -3.096 local terms energy: -434.403588 where: bonds (distance) C4'-P energy: -85.788 bonds (distance) P-C4' energy: -89.927 flat angles C4'-P-C4' energy: -97.357 flat angles P-C4'-P energy: -51.359 tors. eta vs tors. theta energy: -109.973 Dist. restrs. and SS energy: 35.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1237.931720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.931720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.999687 (E_RNA) where: Base-Base interactions energy: -845.699 where: short stacking energy: -345.518 Base-Backbone interact. energy: -2.158 local terms energy: -411.142341 where: bonds (distance) C4'-P energy: -84.889 bonds (distance) P-C4' energy: -78.808 flat angles C4'-P-C4' energy: -101.146 flat angles P-C4'-P energy: -62.834 tors. eta vs tors. theta energy: -83.465 Dist. restrs. and SS energy: 21.068 (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: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1216.750769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.750769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.159807 (E_RNA) where: Base-Base interactions energy: -850.331 where: short stacking energy: -340.898 Base-Backbone interact. energy: -3.373 local terms energy: -375.455370 where: bonds (distance) C4'-P energy: -78.129 bonds (distance) P-C4' energy: -65.391 flat angles C4'-P-C4' energy: -95.863 flat angles P-C4'-P energy: -57.603 tors. eta vs tors. theta energy: -78.470 Dist. restrs. and SS energy: 12.409 (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: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1209.060063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.060063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.120341 (E_RNA) where: Base-Base interactions energy: -806.939 where: short stacking energy: -337.805 Base-Backbone interact. energy: -1.200 local terms energy: -403.981690 where: bonds (distance) C4'-P energy: -83.930 bonds (distance) P-C4' energy: -95.020 flat angles C4'-P-C4' energy: -95.446 flat angles P-C4'-P energy: -47.571 tors. eta vs tors. theta energy: -82.015 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1197.455345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.455345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.191234 (E_RNA) where: Base-Base interactions energy: -807.009 where: short stacking energy: -315.440 Base-Backbone interact. energy: 0.430 local terms energy: -392.612132 where: bonds (distance) C4'-P energy: -83.357 bonds (distance) P-C4' energy: -93.681 flat angles C4'-P-C4' energy: -94.031 flat angles P-C4'-P energy: -46.879 tors. eta vs tors. theta energy: -74.665 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: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1162.328452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.328452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.836091 (E_RNA) where: Base-Base interactions energy: -797.621 where: short stacking energy: -305.533 Base-Backbone interact. energy: 8.248 local terms energy: -375.463173 where: bonds (distance) C4'-P energy: -72.169 bonds (distance) P-C4' energy: -82.956 flat angles C4'-P-C4' energy: -94.317 flat angles P-C4'-P energy: -58.523 tors. eta vs tors. theta energy: -67.498 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: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -827.031078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.031078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.128166 (E_RNA) where: Base-Base interactions energy: -541.071 where: short stacking energy: -235.942 Base-Backbone interact. energy: -3.048 local terms energy: -305.009340 where: bonds (distance) C4'-P energy: -60.651 bonds (distance) P-C4' energy: -76.215 flat angles C4'-P-C4' energy: -82.918 flat angles P-C4'-P energy: -43.948 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 22.097 (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: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -990.601902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.601902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.618591 (E_RNA) where: Base-Base interactions energy: -639.290 where: short stacking energy: -247.900 Base-Backbone interact. energy: -1.235 local terms energy: -360.093186 where: bonds (distance) C4'-P energy: -69.354 bonds (distance) P-C4' energy: -82.332 flat angles C4'-P-C4' energy: -85.235 flat angles P-C4'-P energy: -53.842 tors. eta vs tors. theta energy: -69.330 Dist. restrs. and SS energy: 10.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1470.750274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.750274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.191525 (E_RNA) where: Base-Base interactions energy: -1007.456 where: short stacking energy: -413.966 Base-Backbone interact. energy: -0.277 local terms energy: -469.459205 where: bonds (distance) C4'-P energy: -88.188 bonds (distance) P-C4' energy: -99.288 flat angles C4'-P-C4' energy: -100.261 flat angles P-C4'-P energy: -65.878 tors. eta vs tors. theta energy: -115.845 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1407.334045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.334045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.667025 (E_RNA) where: Base-Base interactions energy: -974.046 where: short stacking energy: -377.851 Base-Backbone interact. energy: -2.270 local terms energy: -435.351021 where: bonds (distance) C4'-P energy: -96.201 bonds (distance) P-C4' energy: -103.919 flat angles C4'-P-C4' energy: -84.324 flat angles P-C4'-P energy: -62.048 tors. eta vs tors. theta energy: -88.859 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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1305.874514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.874514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.189230 (E_RNA) where: Base-Base interactions energy: -911.804 where: short stacking energy: -379.854 Base-Backbone interact. energy: -1.186 local terms energy: -424.199302 where: bonds (distance) C4'-P energy: -88.452 bonds (distance) P-C4' energy: -81.768 flat angles C4'-P-C4' energy: -100.413 flat angles P-C4'-P energy: -51.848 tors. eta vs tors. theta energy: -101.718 Dist. restrs. and SS energy: 31.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1211.838150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.838150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.943279 (E_RNA) where: Base-Base interactions energy: -826.329 where: short stacking energy: -342.355 Base-Backbone interact. energy: 0.266 local terms energy: -405.879763 where: bonds (distance) C4'-P energy: -89.316 bonds (distance) P-C4' energy: -90.553 flat angles C4'-P-C4' energy: -92.005 flat angles P-C4'-P energy: -43.830 tors. eta vs tors. theta energy: -90.176 Dist. restrs. and SS energy: 20.105 (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: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1222.211190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.211190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.293778 (E_RNA) where: Base-Base interactions energy: -857.143 where: short stacking energy: -354.960 Base-Backbone interact. energy: -0.909 local terms energy: -379.241808 where: bonds (distance) C4'-P energy: -74.631 bonds (distance) P-C4' energy: -81.384 flat angles C4'-P-C4' energy: -88.802 flat angles P-C4'-P energy: -47.453 tors. eta vs tors. theta energy: -86.971 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: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1210.281742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.281742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.322320 (E_RNA) where: Base-Base interactions energy: -822.163 where: short stacking energy: -354.020 Base-Backbone interact. energy: -2.591 local terms energy: -390.568732 where: bonds (distance) C4'-P energy: -73.696 bonds (distance) P-C4' energy: -90.850 flat angles C4'-P-C4' energy: -102.135 flat angles P-C4'-P energy: -47.326 tors. eta vs tors. theta energy: -76.562 Dist. restrs. and SS energy: 5.041 (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: 14 Temperature: 1.200000 Total energy: -1198.818194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.818194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.489102 (E_RNA) where: Base-Base interactions energy: -818.979 where: short stacking energy: -336.524 Base-Backbone interact. energy: 3.146 local terms energy: -384.655858 where: bonds (distance) C4'-P energy: -77.721 bonds (distance) P-C4' energy: -76.113 flat angles C4'-P-C4' energy: -103.204 flat angles P-C4'-P energy: -48.549 tors. eta vs tors. theta energy: -79.069 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1160.966706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.966706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.365296 (E_RNA) where: Base-Base interactions energy: -805.358 where: short stacking energy: -328.450 Base-Backbone interact. energy: -0.607 local terms energy: -356.400472 where: bonds (distance) C4'-P energy: -87.467 bonds (distance) P-C4' energy: -79.547 flat angles C4'-P-C4' energy: -73.168 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -73.986 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1050.242140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.242140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.411778 (E_RNA) where: Base-Base interactions energy: -722.766 where: short stacking energy: -292.943 Base-Backbone interact. energy: -1.949 local terms energy: -337.696695 where: bonds (distance) C4'-P energy: -69.425 bonds (distance) P-C4' energy: -72.056 flat angles C4'-P-C4' energy: -80.144 flat angles P-C4'-P energy: -51.899 tors. eta vs tors. theta energy: -64.173 Dist. restrs. and SS energy: 12.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -874.982682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.982682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.399583 (E_RNA) where: Base-Base interactions energy: -613.343 where: short stacking energy: -241.521 Base-Backbone interact. energy: 1.004 local terms energy: -297.060973 where: bonds (distance) C4'-P energy: -67.281 bonds (distance) P-C4' energy: -76.517 flat angles C4'-P-C4' energy: -71.491 flat angles P-C4'-P energy: -42.192 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 34.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1496.091037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.091037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.971640 (E_RNA) where: Base-Base interactions energy: -1023.644 where: short stacking energy: -437.788 Base-Backbone interact. energy: -1.421 local terms energy: -477.906161 where: bonds (distance) C4'-P energy: -94.615 bonds (distance) P-C4' energy: -102.332 flat angles C4'-P-C4' energy: -107.930 flat angles P-C4'-P energy: -64.717 tors. eta vs tors. theta energy: -108.312 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1453.234394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.234394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.603083 (E_RNA) where: Base-Base interactions energy: -1016.762 where: short stacking energy: -398.240 Base-Backbone interact. energy: 0.159 local terms energy: -439.999966 where: bonds (distance) C4'-P energy: -82.994 bonds (distance) P-C4' energy: -98.246 flat angles C4'-P-C4' energy: -96.704 flat angles P-C4'-P energy: -64.471 tors. eta vs tors. theta energy: -97.585 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: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1329.274279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.274279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.736715 (E_RNA) where: Base-Base interactions energy: -908.831 where: short stacking energy: -380.785 Base-Backbone interact. energy: -0.671 local terms energy: -450.235150 where: bonds (distance) C4'-P energy: -93.585 bonds (distance) P-C4' energy: -95.305 flat angles C4'-P-C4' energy: -104.046 flat angles P-C4'-P energy: -52.286 tors. eta vs tors. theta energy: -105.014 Dist. restrs. and SS energy: 30.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1261.540808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.540808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.216239 (E_RNA) where: Base-Base interactions energy: -852.835 where: short stacking energy: -348.738 Base-Backbone interact. energy: -1.574 local terms energy: -415.807445 where: bonds (distance) C4'-P energy: -87.568 bonds (distance) P-C4' energy: -92.016 flat angles C4'-P-C4' energy: -91.822 flat angles P-C4'-P energy: -60.604 tors. eta vs tors. theta energy: -83.797 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: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1155.526509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.526509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.431151 (E_RNA) where: Base-Base interactions energy: -779.176 where: short stacking energy: -322.559 Base-Backbone interact. energy: -1.763 local terms energy: -401.492133 where: bonds (distance) C4'-P energy: -96.175 bonds (distance) P-C4' energy: -92.262 flat angles C4'-P-C4' energy: -88.808 flat angles P-C4'-P energy: -46.026 tors. eta vs tors. theta energy: -78.222 Dist. restrs. and SS energy: 26.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1224.738577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.738577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.655115 (E_RNA) where: Base-Base interactions energy: -859.655 where: short stacking energy: -347.950 Base-Backbone interact. energy: -0.119 local terms energy: -367.881169 where: bonds (distance) C4'-P energy: -66.094 bonds (distance) P-C4' energy: -81.952 flat angles C4'-P-C4' energy: -85.012 flat angles P-C4'-P energy: -62.297 tors. eta vs tors. theta energy: -72.526 Dist. restrs. and SS energy: 2.917 (S_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: 15 Temperature: 1.200000 Total energy: -1209.369038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.369038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.753008 (E_RNA) where: Base-Base interactions energy: -833.982 where: short stacking energy: -328.074 Base-Backbone interact. energy: 0.412 local terms energy: -378.182486 where: bonds (distance) C4'-P energy: -93.845 bonds (distance) P-C4' energy: -71.288 flat angles C4'-P-C4' energy: -83.474 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -84.235 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: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1175.793261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.793261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.573573 (E_RNA) where: Base-Base interactions energy: -826.686 where: short stacking energy: -333.718 Base-Backbone interact. energy: 4.219 local terms energy: -357.107345 where: bonds (distance) C4'-P energy: -60.395 bonds (distance) P-C4' energy: -73.942 flat angles C4'-P-C4' energy: -84.332 flat angles P-C4'-P energy: -51.853 tors. eta vs tors. theta energy: -86.586 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1063.999606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.999606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.766295 (E_RNA) where: Base-Base interactions energy: -735.623 where: short stacking energy: -290.252 Base-Backbone interact. energy: 1.069 local terms energy: -334.211911 where: bonds (distance) C4'-P energy: -76.212 bonds (distance) P-C4' energy: -63.439 flat angles C4'-P-C4' energy: -71.759 flat angles P-C4'-P energy: -52.197 tors. eta vs tors. theta energy: -70.604 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -872.417996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.417996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.923308 (E_RNA) where: Base-Base interactions energy: -611.888 where: short stacking energy: -225.899 Base-Backbone interact. energy: -1.589 local terms energy: -287.445867 where: bonds (distance) C4'-P energy: -66.655 bonds (distance) P-C4' energy: -68.207 flat angles C4'-P-C4' energy: -81.581 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 28.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1508.950458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.950458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.742680 (E_RNA) where: Base-Base interactions energy: -1037.915 where: short stacking energy: -415.572 Base-Backbone interact. energy: -0.723 local terms energy: -478.104801 where: bonds (distance) C4'-P energy: -95.478 bonds (distance) P-C4' energy: -102.598 flat angles C4'-P-C4' energy: -99.634 flat angles P-C4'-P energy: -60.737 tors. eta vs tors. theta energy: -119.658 Dist. restrs. and SS energy: 7.792 (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: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1439.722120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.722120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.652922 (E_RNA) where: Base-Base interactions energy: -1009.631 where: short stacking energy: -382.685 Base-Backbone interact. energy: -1.124 local terms energy: -429.897654 where: bonds (distance) C4'-P energy: -82.639 bonds (distance) P-C4' energy: -87.000 flat angles C4'-P-C4' energy: -98.577 flat angles P-C4'-P energy: -69.030 tors. eta vs tors. theta energy: -92.651 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1335.696618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.696618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.044382 (E_RNA) where: Base-Base interactions energy: -925.257 where: short stacking energy: -357.000 Base-Backbone interact. energy: -1.289 local terms energy: -437.498692 where: bonds (distance) C4'-P energy: -88.714 bonds (distance) P-C4' energy: -86.405 flat angles C4'-P-C4' energy: -97.602 flat angles P-C4'-P energy: -62.192 tors. eta vs tors. theta energy: -102.586 Dist. restrs. and SS energy: 28.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1279.958163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.958163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.799940 (E_RNA) where: Base-Base interactions energy: -881.561 where: short stacking energy: -371.547 Base-Backbone interact. energy: -0.049 local terms energy: -412.190506 where: bonds (distance) C4'-P energy: -64.565 bonds (distance) P-C4' energy: -88.927 flat angles C4'-P-C4' energy: -105.104 flat angles P-C4'-P energy: -61.631 tors. eta vs tors. theta energy: -91.963 Dist. restrs. and SS energy: 13.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1259.804263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.804263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.640939 (E_RNA) where: Base-Base interactions energy: -879.904 where: short stacking energy: -357.437 Base-Backbone interact. energy: -2.304 local terms energy: -382.433327 where: bonds (distance) C4'-P energy: -76.293 bonds (distance) P-C4' energy: -82.596 flat angles C4'-P-C4' energy: -89.081 flat angles P-C4'-P energy: -55.150 tors. eta vs tors. theta energy: -79.313 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1125.621097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.621097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.169832 (E_RNA) where: Base-Base interactions energy: -773.650 where: short stacking energy: -308.824 Base-Backbone interact. energy: -1.684 local terms energy: -371.836518 where: bonds (distance) C4'-P energy: -70.714 bonds (distance) P-C4' energy: -92.552 flat angles C4'-P-C4' energy: -74.689 flat angles P-C4'-P energy: -57.076 tors. eta vs tors. theta energy: -76.806 Dist. restrs. and SS energy: 21.549 (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: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1179.208789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.208789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.577144 (E_RNA) where: Base-Base interactions energy: -824.158 where: short stacking energy: -329.820 Base-Backbone interact. energy: -0.825 local terms energy: -355.594015 where: bonds (distance) C4'-P energy: -78.279 bonds (distance) P-C4' energy: -78.823 flat angles C4'-P-C4' energy: -93.197 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -71.384 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1138.316104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.316104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.839258 (E_RNA) where: Base-Base interactions energy: -792.300 where: short stacking energy: -297.730 Base-Backbone interact. energy: 2.347 local terms energy: -349.885588 where: bonds (distance) C4'-P energy: -77.061 bonds (distance) P-C4' energy: -78.725 flat angles C4'-P-C4' energy: -68.114 flat angles P-C4'-P energy: -50.641 tors. eta vs tors. theta energy: -75.345 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: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1055.407915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.407915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.955850 (E_RNA) where: Base-Base interactions energy: -751.336 where: short stacking energy: -296.946 Base-Backbone interact. energy: -2.775 local terms energy: -307.844239 where: bonds (distance) C4'-P energy: -54.407 bonds (distance) P-C4' energy: -77.716 flat angles C4'-P-C4' energy: -78.022 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -64.602 Dist. restrs. and SS energy: 6.548 (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: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -863.931253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.931253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.649244 (E_RNA) where: Base-Base interactions energy: -604.870 where: short stacking energy: -236.571 Base-Backbone interact. energy: 3.864 local terms energy: -288.643110 where: bonds (distance) C4'-P energy: -59.107 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -60.148 flat angles P-C4'-P energy: -51.594 tors. eta vs tors. theta energy: -60.073 Dist. restrs. and SS energy: 25.718 (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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1493.091772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.091772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.516115 (E_RNA) where: Base-Base interactions energy: -1036.034 where: short stacking energy: -415.696 Base-Backbone interact. energy: -1.634 local terms energy: -461.848587 where: bonds (distance) C4'-P energy: -90.972 bonds (distance) P-C4' energy: -91.308 flat angles C4'-P-C4' energy: -100.135 flat angles P-C4'-P energy: -70.847 tors. eta vs tors. theta energy: -108.585 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1461.542341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.542341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.830614 (E_RNA) where: Base-Base interactions energy: -1026.230 where: short stacking energy: -391.453 Base-Backbone interact. energy: -2.721 local terms energy: -433.879197 where: bonds (distance) C4'-P energy: -83.739 bonds (distance) P-C4' energy: -90.732 flat angles C4'-P-C4' energy: -103.159 flat angles P-C4'-P energy: -60.620 tors. eta vs tors. theta energy: -95.628 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1315.209298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.209298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.913580 (E_RNA) where: Base-Base interactions energy: -906.566 where: short stacking energy: -376.122 Base-Backbone interact. energy: 3.039 local terms energy: -439.386461 where: bonds (distance) C4'-P energy: -94.265 bonds (distance) P-C4' energy: -80.115 flat angles C4'-P-C4' energy: -95.811 flat angles P-C4'-P energy: -60.688 tors. eta vs tors. theta energy: -108.507 Dist. restrs. and SS energy: 27.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1336.576012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.576012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.721889 (E_RNA) where: Base-Base interactions energy: -926.182 where: short stacking energy: -378.529 Base-Backbone interact. energy: 0.537 local terms energy: -412.077264 where: bonds (distance) C4'-P energy: -82.857 bonds (distance) P-C4' energy: -71.101 flat angles C4'-P-C4' energy: -97.998 flat angles P-C4'-P energy: -65.794 tors. eta vs tors. theta energy: -94.327 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1229.431279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.431279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.419894 (E_RNA) where: Base-Base interactions energy: -855.606 where: short stacking energy: -329.316 Base-Backbone interact. energy: -0.169 local terms energy: -386.644845 where: bonds (distance) C4'-P energy: -88.115 bonds (distance) P-C4' energy: -75.556 flat angles C4'-P-C4' energy: -88.210 flat angles P-C4'-P energy: -46.828 tors. eta vs tors. theta energy: -87.936 Dist. restrs. and SS energy: 12.989 (S_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: 17 Temperature: 1.150000 Total energy: -1202.579356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.579356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.421078 (E_RNA) where: Base-Base interactions energy: -841.143 where: short stacking energy: -305.992 Base-Backbone interact. energy: 0.414 local terms energy: -366.692203 where: bonds (distance) C4'-P energy: -91.947 bonds (distance) P-C4' energy: -67.951 flat angles C4'-P-C4' energy: -86.856 flat angles P-C4'-P energy: -51.588 tors. eta vs tors. theta energy: -68.349 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1070.443462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.443462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.346242 (E_RNA) where: Base-Base interactions energy: -750.596 where: short stacking energy: -319.194 Base-Backbone interact. energy: 6.442 local terms energy: -353.192345 where: bonds (distance) C4'-P energy: -74.348 bonds (distance) P-C4' energy: -75.175 flat angles C4'-P-C4' energy: -79.276 flat angles P-C4'-P energy: -57.258 tors. eta vs tors. theta energy: -67.135 Dist. restrs. and SS energy: 26.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1177.216933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.216933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.181736 (E_RNA) where: Base-Base interactions energy: -823.003 where: short stacking energy: -329.241 Base-Backbone interact. energy: 2.632 local terms energy: -359.810663 where: bonds (distance) C4'-P energy: -64.399 bonds (distance) P-C4' energy: -82.941 flat angles C4'-P-C4' energy: -80.290 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -92.775 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1057.740864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.740864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.730463 (E_RNA) where: Base-Base interactions energy: -747.655 where: short stacking energy: -309.663 Base-Backbone interact. energy: -2.084 local terms energy: -313.992138 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -80.261 flat angles C4'-P-C4' energy: -72.571 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -74.754 Dist. restrs. and SS energy: 5.990 (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: 17 Temperature: 1.350000 Total energy: -894.698181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.698181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.934163 (E_RNA) where: Base-Base interactions energy: -588.410 where: short stacking energy: -233.056 Base-Backbone interact. energy: 9.133 local terms energy: -335.657453 where: bonds (distance) C4'-P energy: -94.355 bonds (distance) P-C4' energy: -87.659 flat angles C4'-P-C4' energy: -68.045 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 20.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1486.248820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.248820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.535417 (E_RNA) where: Base-Base interactions energy: -1031.474 where: short stacking energy: -413.321 Base-Backbone interact. energy: -1.475 local terms energy: -462.586456 where: bonds (distance) C4'-P energy: -99.184 bonds (distance) P-C4' energy: -93.519 flat angles C4'-P-C4' energy: -97.148 flat angles P-C4'-P energy: -63.500 tors. eta vs tors. theta energy: -109.235 Dist. restrs. and SS energy: 9.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1466.346128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.346128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.719864 (E_RNA) where: Base-Base interactions energy: -1018.505 where: short stacking energy: -395.270 Base-Backbone interact. energy: -2.992 local terms energy: -445.222846 where: bonds (distance) C4'-P energy: -100.646 bonds (distance) P-C4' energy: -85.687 flat angles C4'-P-C4' energy: -96.237 flat angles P-C4'-P energy: -67.361 tors. eta vs tors. theta energy: -95.291 Dist. restrs. and SS energy: 0.374 (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: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1310.604435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.604435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.112210 (E_RNA) where: Base-Base interactions energy: -912.404 where: short stacking energy: -384.289 Base-Backbone interact. energy: -1.471 local terms energy: -425.237564 where: bonds (distance) C4'-P energy: -92.680 bonds (distance) P-C4' energy: -91.189 flat angles C4'-P-C4' energy: -97.021 flat angles P-C4'-P energy: -53.264 tors. eta vs tors. theta energy: -91.083 Dist. restrs. and SS energy: 28.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1341.406553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.406553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.076116 (E_RNA) where: Base-Base interactions energy: -931.955 where: short stacking energy: -371.335 Base-Backbone interact. energy: -0.924 local terms energy: -409.197629 where: bonds (distance) C4'-P energy: -78.514 bonds (distance) P-C4' energy: -86.174 flat angles C4'-P-C4' energy: -88.761 flat angles P-C4'-P energy: -64.846 tors. eta vs tors. theta energy: -90.903 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1253.433390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.433390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.654581 (E_RNA) where: Base-Base interactions energy: -871.207 where: short stacking energy: -343.542 Base-Backbone interact. energy: -2.049 local terms energy: -393.399142 where: bonds (distance) C4'-P energy: -81.931 bonds (distance) P-C4' energy: -87.926 flat angles C4'-P-C4' energy: -93.489 flat angles P-C4'-P energy: -49.183 tors. eta vs tors. theta energy: -80.870 Dist. restrs. and SS energy: 13.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1210.253922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.253922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.209259 (E_RNA) where: Base-Base interactions energy: -838.947 where: short stacking energy: -317.736 Base-Backbone interact. energy: -2.031 local terms energy: -371.230952 where: bonds (distance) C4'-P energy: -82.168 bonds (distance) P-C4' energy: -74.359 flat angles C4'-P-C4' energy: -90.163 flat angles P-C4'-P energy: -51.566 tors. eta vs tors. theta energy: -72.975 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1182.628803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.628803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.158091 (E_RNA) where: Base-Base interactions energy: -817.987 where: short stacking energy: -312.089 Base-Backbone interact. energy: -0.370 local terms energy: -374.801126 where: bonds (distance) C4'-P energy: -76.415 bonds (distance) P-C4' energy: -76.736 flat angles C4'-P-C4' energy: -84.836 flat angles P-C4'-P energy: -59.566 tors. eta vs tors. theta energy: -77.248 Dist. restrs. and SS energy: 10.529 (S_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: 18 Temperature: 1.250000 Total energy: -1026.345247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.345247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.978275 (E_RNA) where: Base-Base interactions energy: -704.827 where: short stacking energy: -311.771 Base-Backbone interact. energy: 1.939 local terms energy: -344.090686 where: bonds (distance) C4'-P energy: -74.048 bonds (distance) P-C4' energy: -76.972 flat angles C4'-P-C4' energy: -75.777 flat angles P-C4'-P energy: -47.223 tors. eta vs tors. theta energy: -70.071 Dist. restrs. and SS energy: 20.633 (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: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1101.572698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.572698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.500490 (E_RNA) where: Base-Base interactions energy: -758.275 where: short stacking energy: -309.271 Base-Backbone interact. energy: -0.776 local terms energy: -349.449599 where: bonds (distance) C4'-P energy: -84.042 bonds (distance) P-C4' energy: -89.456 flat angles C4'-P-C4' energy: -61.355 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -73.820 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: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -912.321088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.321088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.136959 (E_RNA) where: Base-Base interactions energy: -643.878 where: short stacking energy: -235.184 Base-Backbone interact. energy: -1.619 local terms energy: -282.640019 where: bonds (distance) C4'-P energy: -58.990 bonds (distance) P-C4' energy: -68.757 flat angles C4'-P-C4' energy: -77.759 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 15.816 (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: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1498.241496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.241496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.777780 (E_RNA) where: Base-Base interactions energy: -1034.143 where: short stacking energy: -438.764 Base-Backbone interact. energy: -2.161 local terms energy: -466.473509 where: bonds (distance) C4'-P energy: -84.943 bonds (distance) P-C4' energy: -95.554 flat angles C4'-P-C4' energy: -115.725 flat angles P-C4'-P energy: -62.943 tors. eta vs tors. theta energy: -107.309 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1461.336821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.336821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.796179 (E_RNA) where: Base-Base interactions energy: -1014.724 where: short stacking energy: -397.026 Base-Backbone interact. energy: 2.081 local terms energy: -449.153314 where: bonds (distance) C4'-P energy: -94.620 bonds (distance) P-C4' energy: -83.324 flat angles C4'-P-C4' energy: -101.188 flat angles P-C4'-P energy: -68.345 tors. eta vs tors. theta energy: -101.677 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1308.857776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.857776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.746421 (E_RNA) where: Base-Base interactions energy: -890.475 where: short stacking energy: -365.138 Base-Backbone interact. energy: -1.408 local terms energy: -445.863361 where: bonds (distance) C4'-P energy: -88.008 bonds (distance) P-C4' energy: -93.783 flat angles C4'-P-C4' energy: -106.846 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -109.669 Dist. restrs. and SS energy: 28.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1366.688501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.688501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.266579 (E_RNA) where: Base-Base interactions energy: -940.654 where: short stacking energy: -357.121 Base-Backbone interact. energy: -1.631 local terms energy: -424.981026 where: bonds (distance) C4'-P energy: -86.693 bonds (distance) P-C4' energy: -101.178 flat angles C4'-P-C4' energy: -97.708 flat angles P-C4'-P energy: -51.932 tors. eta vs tors. theta energy: -87.470 Dist. restrs. and SS energy: 0.578 (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: 19 Temperature: 1.100000 Total energy: -1240.874194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.874194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.276575 (E_RNA) where: Base-Base interactions energy: -844.649 where: short stacking energy: -333.430 Base-Backbone interact. energy: -2.651 local terms energy: -406.976701 where: bonds (distance) C4'-P energy: -93.592 bonds (distance) P-C4' energy: -91.188 flat angles C4'-P-C4' energy: -94.304 flat angles P-C4'-P energy: -50.640 tors. eta vs tors. theta energy: -77.252 Dist. restrs. and SS energy: 13.402 (S_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: 19 Temperature: 1.150000 Total energy: -1256.145285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.145285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.359757 (E_RNA) where: Base-Base interactions energy: -865.602 where: short stacking energy: -343.361 Base-Backbone interact. energy: -3.529 local terms energy: -389.228522 where: bonds (distance) C4'-P energy: -77.643 bonds (distance) P-C4' energy: -79.169 flat angles C4'-P-C4' energy: -93.188 flat angles P-C4'-P energy: -55.672 tors. eta vs tors. theta energy: -83.555 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: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1219.028170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.028170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.957389 (E_RNA) where: Base-Base interactions energy: -832.085 where: short stacking energy: -327.364 Base-Backbone interact. energy: -3.835 local terms energy: -385.037157 where: bonds (distance) C4'-P energy: -79.201 bonds (distance) P-C4' energy: -75.265 flat angles C4'-P-C4' energy: -88.696 flat angles P-C4'-P energy: -49.054 tors. eta vs tors. theta energy: -92.821 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1079.206274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.206274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.385961 (E_RNA) where: Base-Base interactions energy: -733.091 where: short stacking energy: -285.711 Base-Backbone interact. energy: -1.667 local terms energy: -351.628633 where: bonds (distance) C4'-P energy: -86.293 bonds (distance) P-C4' energy: -71.895 flat angles C4'-P-C4' energy: -85.232 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -71.602 Dist. restrs. and SS energy: 7.180 (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: 19 Temperature: 1.300000 Total energy: -964.653625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.653625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.918871 (E_RNA) where: Base-Base interactions energy: -659.213 where: short stacking energy: -258.742 Base-Backbone interact. energy: -0.850 local terms energy: -328.856731 where: bonds (distance) C4'-P energy: -68.263 bonds (distance) P-C4' energy: -87.949 flat angles C4'-P-C4' energy: -74.293 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -56.711 Dist. restrs. and SS energy: 24.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -925.224133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.224133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.779250 (E_RNA) where: Base-Base interactions energy: -613.013 where: short stacking energy: -248.207 Base-Backbone interact. energy: -1.291 local terms energy: -330.474475 where: bonds (distance) C4'-P energy: -83.172 bonds (distance) P-C4' energy: -92.892 flat angles C4'-P-C4' energy: -67.155 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 19.555 (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: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1479.472607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.472607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.355672 (E_RNA) where: Base-Base interactions energy: -1025.341 where: short stacking energy: -408.593 Base-Backbone interact. energy: 1.171 local terms energy: -456.185620 where: bonds (distance) C4'-P energy: -94.125 bonds (distance) P-C4' energy: -99.180 flat angles C4'-P-C4' energy: -99.419 flat angles P-C4'-P energy: -71.909 tors. eta vs tors. theta energy: -91.553 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1460.320941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.320941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.878556 (E_RNA) where: Base-Base interactions energy: -1018.513 where: short stacking energy: -406.534 Base-Backbone interact. energy: -4.384 local terms energy: -443.980850 where: bonds (distance) C4'-P energy: -84.520 bonds (distance) P-C4' energy: -94.716 flat angles C4'-P-C4' energy: -100.006 flat angles P-C4'-P energy: -62.241 tors. eta vs tors. theta energy: -102.498 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: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1399.365335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.365335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.327692 (E_RNA) where: Base-Base interactions energy: -972.932 where: short stacking energy: -397.738 Base-Backbone interact. energy: 1.641 local terms energy: -429.036320 where: bonds (distance) C4'-P energy: -93.698 bonds (distance) P-C4' energy: -80.947 flat angles C4'-P-C4' energy: -99.066 flat angles P-C4'-P energy: -56.691 tors. eta vs tors. theta energy: -98.634 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1289.037358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.037358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.233757 (E_RNA) where: Base-Base interactions energy: -895.653 where: short stacking energy: -378.925 Base-Backbone interact. energy: -2.474 local terms energy: -420.106543 where: bonds (distance) C4'-P energy: -73.712 bonds (distance) P-C4' energy: -79.220 flat angles C4'-P-C4' energy: -91.739 flat angles P-C4'-P energy: -64.977 tors. eta vs tors. theta energy: -110.460 Dist. restrs. and SS energy: 29.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1313.342091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.342091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.073563 (E_RNA) where: Base-Base interactions energy: -895.128 where: short stacking energy: -354.928 Base-Backbone interact. energy: -0.226 local terms energy: -418.719080 where: bonds (distance) C4'-P energy: -82.619 bonds (distance) P-C4' energy: -87.343 flat angles C4'-P-C4' energy: -92.148 flat angles P-C4'-P energy: -63.284 tors. eta vs tors. theta energy: -93.326 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1182.557130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.557130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.310044 (E_RNA) where: Base-Base interactions energy: -818.485 where: short stacking energy: -328.537 Base-Backbone interact. energy: -0.440 local terms energy: -376.384899 where: bonds (distance) C4'-P energy: -90.599 bonds (distance) P-C4' energy: -77.986 flat angles C4'-P-C4' energy: -86.579 flat angles P-C4'-P energy: -49.182 tors. eta vs tors. theta energy: -72.039 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: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1227.042287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.042287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.789337 (E_RNA) where: Base-Base interactions energy: -887.935 where: short stacking energy: -352.113 Base-Backbone interact. energy: 1.812 local terms energy: -342.666242 where: bonds (distance) C4'-P energy: -64.499 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -83.208 flat angles P-C4'-P energy: -42.864 tors. eta vs tors. theta energy: -91.689 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1061.729151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.729151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.541576 (E_RNA) where: Base-Base interactions energy: -733.216 where: short stacking energy: -300.247 Base-Backbone interact. energy: 2.280 local terms energy: -348.606052 where: bonds (distance) C4'-P energy: -71.869 bonds (distance) P-C4' energy: -71.228 flat angles C4'-P-C4' energy: -90.978 flat angles P-C4'-P energy: -48.021 tors. eta vs tors. theta energy: -66.511 Dist. restrs. and SS energy: 17.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -966.084265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.084265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.213388 (E_RNA) where: Base-Base interactions energy: -662.330 where: short stacking energy: -262.416 Base-Backbone interact. energy: -2.473 local terms energy: -322.410201 where: bonds (distance) C4'-P energy: -68.281 bonds (distance) P-C4' energy: -65.261 flat angles C4'-P-C4' energy: -85.664 flat angles P-C4'-P energy: -50.090 tors. eta vs tors. theta energy: -53.114 Dist. restrs. and SS energy: 21.129 (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: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -903.336878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.336878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.466371 (E_RNA) where: Base-Base interactions energy: -632.807 where: short stacking energy: -274.024 Base-Backbone interact. energy: -0.543 local terms energy: -297.116773 where: bonds (distance) C4'-P energy: -68.467 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -73.505 flat angles P-C4'-P energy: -49.088 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 27.129 (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: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1505.669266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.669266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.827013 (E_RNA) where: Base-Base interactions energy: -1066.464 where: short stacking energy: -395.028 Base-Backbone interact. energy: -3.067 local terms energy: -437.295749 where: bonds (distance) C4'-P energy: -102.829 bonds (distance) P-C4' energy: -86.066 flat angles C4'-P-C4' energy: -91.512 flat angles P-C4'-P energy: -57.504 tors. eta vs tors. theta energy: -99.385 Dist. restrs. and SS energy: 1.158 (S_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: 21 Temperature: 0.950000 Total energy: -1466.157869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.157869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.378836 (E_RNA) where: Base-Base interactions energy: -1015.265 where: short stacking energy: -411.463 Base-Backbone interact. energy: -3.595 local terms energy: -452.518244 where: bonds (distance) C4'-P energy: -91.423 bonds (distance) P-C4' energy: -93.298 flat angles C4'-P-C4' energy: -97.211 flat angles P-C4'-P energy: -55.930 tors. eta vs tors. theta energy: -114.656 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: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1401.589809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.589809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.839959 (E_RNA) where: Base-Base interactions energy: -966.552 where: short stacking energy: -404.946 Base-Backbone interact. energy: -0.618 local terms energy: -435.670612 where: bonds (distance) C4'-P energy: -89.512 bonds (distance) P-C4' energy: -94.806 flat angles C4'-P-C4' energy: -90.018 flat angles P-C4'-P energy: -54.653 tors. eta vs tors. theta energy: -106.680 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1372.947725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.947725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.645563 (E_RNA) where: Base-Base interactions energy: -953.656 where: short stacking energy: -371.871 Base-Backbone interact. energy: -0.827 local terms energy: -419.162773 where: bonds (distance) C4'-P energy: -87.145 bonds (distance) P-C4' energy: -89.761 flat angles C4'-P-C4' energy: -92.036 flat angles P-C4'-P energy: -58.954 tors. eta vs tors. theta energy: -91.267 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1264.032431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.032431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.247639 (E_RNA) where: Base-Base interactions energy: -875.381 where: short stacking energy: -360.626 Base-Backbone interact. energy: 1.738 local terms energy: -416.604142 where: bonds (distance) C4'-P energy: -73.089 bonds (distance) P-C4' energy: -92.099 flat angles C4'-P-C4' energy: -94.311 flat angles P-C4'-P energy: -60.610 tors. eta vs tors. theta energy: -96.495 Dist. restrs. and SS energy: 26.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1261.706114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.706114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.078765 (E_RNA) where: Base-Base interactions energy: -884.073 where: short stacking energy: -356.539 Base-Backbone interact. energy: 1.507 local terms energy: -380.513298 where: bonds (distance) C4'-P energy: -75.787 bonds (distance) P-C4' energy: -85.588 flat angles C4'-P-C4' energy: -74.834 flat angles P-C4'-P energy: -57.589 tors. eta vs tors. theta energy: -86.715 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1139.255266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.255266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.330631 (E_RNA) where: Base-Base interactions energy: -776.409 where: short stacking energy: -328.761 Base-Backbone interact. energy: 0.338 local terms energy: -375.258913 where: bonds (distance) C4'-P energy: -80.881 bonds (distance) P-C4' energy: -83.668 flat angles C4'-P-C4' energy: -80.885 flat angles P-C4'-P energy: -57.472 tors. eta vs tors. theta energy: -72.354 Dist. restrs. and SS energy: 12.075 (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: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1060.689926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.689926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.259951 (E_RNA) where: Base-Base interactions energy: -762.165 where: short stacking energy: -322.717 Base-Backbone interact. energy: 3.665 local terms energy: -317.759894 where: bonds (distance) C4'-P energy: -68.835 bonds (distance) P-C4' energy: -80.657 flat angles C4'-P-C4' energy: -77.802 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -58.382 Dist. restrs. and SS energy: 15.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1002.653685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.653685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.569439 (E_RNA) where: Base-Base interactions energy: -684.492 where: short stacking energy: -269.688 Base-Backbone interact. energy: 2.880 local terms energy: -329.958076 where: bonds (distance) C4'-P energy: -63.227 bonds (distance) P-C4' energy: -76.338 flat angles C4'-P-C4' energy: -87.831 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -58.332 Dist. restrs. and SS energy: 8.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -895.211824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.211824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.329518 (E_RNA) where: Base-Base interactions energy: -638.693 where: short stacking energy: -277.818 Base-Backbone interact. energy: -0.308 local terms energy: -272.329055 where: bonds (distance) C4'-P energy: -64.412 bonds (distance) P-C4' energy: -74.123 flat angles C4'-P-C4' energy: -66.905 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 16.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1500.466888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.466888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.391538 (E_RNA) where: Base-Base interactions energy: -1044.712 where: short stacking energy: -411.885 Base-Backbone interact. energy: -4.242 local terms energy: -456.437075 where: bonds (distance) C4'-P energy: -96.365 bonds (distance) P-C4' energy: -94.574 flat angles C4'-P-C4' energy: -91.596 flat angles P-C4'-P energy: -65.183 tors. eta vs tors. theta energy: -108.720 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1485.188502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.188502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.173901 (E_RNA) where: Base-Base interactions energy: -1039.292 where: short stacking energy: -394.729 Base-Backbone interact. energy: -1.426 local terms energy: -445.455485 where: bonds (distance) C4'-P energy: -77.596 bonds (distance) P-C4' energy: -91.839 flat angles C4'-P-C4' energy: -100.687 flat angles P-C4'-P energy: -68.987 tors. eta vs tors. theta energy: -106.347 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1390.299893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.299893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.624126 (E_RNA) where: Base-Base interactions energy: -957.845 where: short stacking energy: -379.492 Base-Backbone interact. energy: -0.751 local terms energy: -433.028209 where: bonds (distance) C4'-P energy: -91.984 bonds (distance) P-C4' energy: -85.163 flat angles C4'-P-C4' energy: -94.164 flat angles P-C4'-P energy: -57.035 tors. eta vs tors. theta energy: -104.683 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1348.542235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.542235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.012920 (E_RNA) where: Base-Base interactions energy: -938.321 where: short stacking energy: -377.952 Base-Backbone interact. energy: -0.174 local terms energy: -411.518008 where: bonds (distance) C4'-P energy: -84.376 bonds (distance) P-C4' energy: -89.930 flat angles C4'-P-C4' energy: -95.675 flat angles P-C4'-P energy: -60.886 tors. eta vs tors. theta energy: -80.651 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1304.112870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.112870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.369496 (E_RNA) where: Base-Base interactions energy: -890.788 where: short stacking energy: -366.854 Base-Backbone interact. energy: -5.910 local terms energy: -408.671828 where: bonds (distance) C4'-P energy: -65.867 bonds (distance) P-C4' energy: -97.947 flat angles C4'-P-C4' energy: -94.095 flat angles P-C4'-P energy: -67.337 tors. eta vs tors. theta energy: -83.425 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1208.885403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.885403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.695121 (E_RNA) where: Base-Base interactions energy: -823.363 where: short stacking energy: -343.597 Base-Backbone interact. energy: -3.393 local terms energy: -411.939914 where: bonds (distance) C4'-P energy: -83.386 bonds (distance) P-C4' energy: -79.471 flat angles C4'-P-C4' energy: -101.002 flat angles P-C4'-P energy: -59.136 tors. eta vs tors. theta energy: -88.944 Dist. restrs. and SS energy: 29.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1105.216369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.216369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.934094 (E_RNA) where: Base-Base interactions energy: -749.949 where: short stacking energy: -311.604 Base-Backbone interact. energy: -3.067 local terms energy: -368.918561 where: bonds (distance) C4'-P energy: -74.038 bonds (distance) P-C4' energy: -88.132 flat angles C4'-P-C4' energy: -84.580 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -77.201 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: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1062.571093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.571093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.782408 (E_RNA) where: Base-Base interactions energy: -703.027 where: short stacking energy: -267.791 Base-Backbone interact. energy: 0.275 local terms energy: -366.030340 where: bonds (distance) C4'-P energy: -84.017 bonds (distance) P-C4' energy: -86.865 flat angles C4'-P-C4' energy: -78.164 flat angles P-C4'-P energy: -51.353 tors. eta vs tors. theta energy: -65.631 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -994.729960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.729960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.708737 (E_RNA) where: Base-Base interactions energy: -659.320 where: short stacking energy: -258.266 Base-Backbone interact. energy: -0.241 local terms energy: -345.148109 where: bonds (distance) C4'-P energy: -69.026 bonds (distance) P-C4' energy: -82.773 flat angles C4'-P-C4' energy: -82.449 flat angles P-C4'-P energy: -43.876 tors. eta vs tors. theta energy: -67.023 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: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -944.085563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.085563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.867037 (E_RNA) where: Base-Base interactions energy: -655.021 where: short stacking energy: -257.226 Base-Backbone interact. energy: 0.395 local terms energy: -316.240307 where: bonds (distance) C4'-P energy: -63.335 bonds (distance) P-C4' energy: -63.999 flat angles C4'-P-C4' energy: -87.523 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -68.717 Dist. restrs. and SS energy: 26.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1538.571349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.571349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.209089 (E_RNA) where: Base-Base interactions energy: -1094.177 where: short stacking energy: -445.536 Base-Backbone interact. energy: 1.061 local terms energy: -450.094068 where: bonds (distance) C4'-P energy: -91.011 bonds (distance) P-C4' energy: -92.240 flat angles C4'-P-C4' energy: -91.609 flat angles P-C4'-P energy: -63.714 tors. eta vs tors. theta energy: -111.520 Dist. restrs. and SS energy: 4.638 (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: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1483.001211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.001211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.209482 (E_RNA) where: Base-Base interactions energy: -1048.959 where: short stacking energy: -401.842 Base-Backbone interact. energy: -1.124 local terms energy: -434.127151 where: bonds (distance) C4'-P energy: -94.739 bonds (distance) P-C4' energy: -84.393 flat angles C4'-P-C4' energy: -95.588 flat angles P-C4'-P energy: -58.316 tors. eta vs tors. theta energy: -101.091 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1417.251176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.251176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.257760 (E_RNA) where: Base-Base interactions energy: -983.379 where: short stacking energy: -384.040 Base-Backbone interact. energy: 3.103 local terms energy: -437.981249 where: bonds (distance) C4'-P energy: -93.563 bonds (distance) P-C4' energy: -86.586 flat angles C4'-P-C4' energy: -92.511 flat angles P-C4'-P energy: -71.332 tors. eta vs tors. theta energy: -93.989 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1399.726218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.726218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.812840 (E_RNA) where: Base-Base interactions energy: -954.449 where: short stacking energy: -383.092 Base-Backbone interact. energy: -2.364 local terms energy: -444.000147 where: bonds (distance) C4'-P energy: -90.023 bonds (distance) P-C4' energy: -90.204 flat angles C4'-P-C4' energy: -104.078 flat angles P-C4'-P energy: -48.400 tors. eta vs tors. theta energy: -111.295 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: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1308.367858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.367858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.368346 (E_RNA) where: Base-Base interactions energy: -910.877 where: short stacking energy: -337.935 Base-Backbone interact. energy: -2.156 local terms energy: -396.335027 where: bonds (distance) C4'-P energy: -88.570 bonds (distance) P-C4' energy: -85.969 flat angles C4'-P-C4' energy: -85.753 flat angles P-C4'-P energy: -60.684 tors. eta vs tors. theta energy: -75.359 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1238.084270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.084270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.399531 (E_RNA) where: Base-Base interactions energy: -864.120 where: short stacking energy: -345.057 Base-Backbone interact. energy: -1.886 local terms energy: -400.394255 where: bonds (distance) C4'-P energy: -80.232 bonds (distance) P-C4' energy: -85.794 flat angles C4'-P-C4' energy: -83.296 flat angles P-C4'-P energy: -47.891 tors. eta vs tors. theta energy: -103.181 Dist. restrs. and SS energy: 28.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1161.986652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.986652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.175889 (E_RNA) where: Base-Base interactions energy: -815.295 where: short stacking energy: -320.830 Base-Backbone interact. energy: 0.953 local terms energy: -357.833435 where: bonds (distance) C4'-P energy: -67.755 bonds (distance) P-C4' energy: -73.773 flat angles C4'-P-C4' energy: -95.648 flat angles P-C4'-P energy: -47.340 tors. eta vs tors. theta energy: -73.317 Dist. restrs. and SS energy: 10.189 (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: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1078.344154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.344154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.231826 (E_RNA) where: Base-Base interactions energy: -749.175 where: short stacking energy: -296.552 Base-Backbone interact. energy: -0.376 local terms energy: -342.681117 where: bonds (distance) C4'-P energy: -67.938 bonds (distance) P-C4' energy: -72.325 flat angles C4'-P-C4' energy: -90.092 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -67.214 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: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -973.849763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.849763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.875489 (E_RNA) where: Base-Base interactions energy: -674.700 where: short stacking energy: -260.247 Base-Backbone interact. energy: -2.925 local terms energy: -315.251323 where: bonds (distance) C4'-P energy: -78.904 bonds (distance) P-C4' energy: -67.185 flat angles C4'-P-C4' energy: -84.631 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 19.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -989.547641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.547641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.514825 (E_RNA) where: Base-Base interactions energy: -666.788 where: short stacking energy: -267.952 Base-Backbone interact. energy: 0.082 local terms energy: -336.807956 where: bonds (distance) C4'-P energy: -85.045 bonds (distance) P-C4' energy: -87.288 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -43.569 tors. eta vs tors. theta energy: -64.461 Dist. restrs. and SS energy: 13.967 (S_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: 24 Temperature: 0.900000 Total energy: -1523.751026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.751026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.954767 (E_RNA) where: Base-Base interactions energy: -1061.908 where: short stacking energy: -400.425 Base-Backbone interact. energy: -2.560 local terms energy: -462.486701 where: bonds (distance) C4'-P energy: -92.931 bonds (distance) P-C4' energy: -109.948 flat angles C4'-P-C4' energy: -91.309 flat angles P-C4'-P energy: -70.134 tors. eta vs tors. theta energy: -98.165 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1490.169256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.169256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.130619 (E_RNA) where: Base-Base interactions energy: -1005.510 where: short stacking energy: -422.830 Base-Backbone interact. energy: -3.354 local terms energy: -482.266796 where: bonds (distance) C4'-P energy: -100.424 bonds (distance) P-C4' energy: -98.534 flat angles C4'-P-C4' energy: -100.891 flat angles P-C4'-P energy: -66.330 tors. eta vs tors. theta energy: -116.087 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: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1430.227097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.227097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.440813 (E_RNA) where: Base-Base interactions energy: -1010.817 where: short stacking energy: -393.589 Base-Backbone interact. energy: -3.269 local terms energy: -417.354833 where: bonds (distance) C4'-P energy: -84.618 bonds (distance) P-C4' energy: -86.135 flat angles C4'-P-C4' energy: -87.972 flat angles P-C4'-P energy: -56.778 tors. eta vs tors. theta energy: -101.852 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1389.821334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.821334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.875855 (E_RNA) where: Base-Base interactions energy: -958.574 where: short stacking energy: -381.008 Base-Backbone interact. energy: -0.949 local terms energy: -431.353416 where: bonds (distance) C4'-P energy: -77.775 bonds (distance) P-C4' energy: -88.664 flat angles C4'-P-C4' energy: -93.788 flat angles P-C4'-P energy: -66.073 tors. eta vs tors. theta energy: -105.053 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1324.254207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.254207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.549950 (E_RNA) where: Base-Base interactions energy: -916.361 where: short stacking energy: -338.200 Base-Backbone interact. energy: -3.167 local terms energy: -406.022513 where: bonds (distance) C4'-P energy: -74.777 bonds (distance) P-C4' energy: -83.352 flat angles C4'-P-C4' energy: -92.240 flat angles P-C4'-P energy: -63.582 tors. eta vs tors. theta energy: -92.070 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1252.486965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.486965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.850642 (E_RNA) where: Base-Base interactions energy: -887.352 where: short stacking energy: -374.306 Base-Backbone interact. energy: -0.801 local terms energy: -393.697364 where: bonds (distance) C4'-P energy: -77.958 bonds (distance) P-C4' energy: -76.353 flat angles C4'-P-C4' energy: -84.827 flat angles P-C4'-P energy: -51.747 tors. eta vs tors. theta energy: -102.812 Dist. restrs. and SS energy: 29.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1164.836917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.836917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.060625 (E_RNA) where: Base-Base interactions energy: -811.971 where: short stacking energy: -329.915 Base-Backbone interact. energy: -1.474 local terms energy: -367.616288 where: bonds (distance) C4'-P energy: -75.450 bonds (distance) P-C4' energy: -81.823 flat angles C4'-P-C4' energy: -76.328 flat angles P-C4'-P energy: -48.979 tors. eta vs tors. theta energy: -85.037 Dist. restrs. and SS energy: 16.224 (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: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1099.278488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.278488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.694896 (E_RNA) where: Base-Base interactions energy: -744.683 where: short stacking energy: -292.726 Base-Backbone interact. energy: -0.743 local terms energy: -363.269309 where: bonds (distance) C4'-P energy: -83.316 bonds (distance) P-C4' energy: -91.077 flat angles C4'-P-C4' energy: -71.852 flat angles P-C4'-P energy: -46.783 tors. eta vs tors. theta energy: -70.241 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: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1031.884951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.884951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.242011 (E_RNA) where: Base-Base interactions energy: -706.750 where: short stacking energy: -300.381 Base-Backbone interact. energy: 8.799 local terms energy: -350.291571 where: bonds (distance) C4'-P energy: -80.583 bonds (distance) P-C4' energy: -68.901 flat angles C4'-P-C4' energy: -78.481 flat angles P-C4'-P energy: -51.700 tors. eta vs tors. theta energy: -70.627 Dist. restrs. and SS energy: 16.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -984.797909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.797909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.235236 (E_RNA) where: Base-Base interactions energy: -681.464 where: short stacking energy: -274.950 Base-Backbone interact. energy: -2.661 local terms energy: -321.110413 where: bonds (distance) C4'-P energy: -78.115 bonds (distance) P-C4' energy: -63.997 flat angles C4'-P-C4' energy: -70.200 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -68.387 Dist. restrs. and SS energy: 20.437 (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: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1500.610759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.610759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.287691 (E_RNA) where: Base-Base interactions energy: -1045.606 where: short stacking energy: -410.045 Base-Backbone interact. energy: -3.158 local terms energy: -454.524372 where: bonds (distance) C4'-P energy: -85.438 bonds (distance) P-C4' energy: -97.701 flat angles C4'-P-C4' energy: -99.454 flat angles P-C4'-P energy: -68.509 tors. eta vs tors. theta energy: -103.422 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1460.272745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.272745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.549533 (E_RNA) where: Base-Base interactions energy: -1044.376 where: short stacking energy: -412.074 Base-Backbone interact. energy: -1.115 local terms energy: -416.057730 where: bonds (distance) C4'-P energy: -82.089 bonds (distance) P-C4' energy: -83.520 flat angles C4'-P-C4' energy: -93.259 flat angles P-C4'-P energy: -55.342 tors. eta vs tors. theta energy: -101.848 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1463.550287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.550287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.277724 (E_RNA) where: Base-Base interactions energy: -1014.529 where: short stacking energy: -393.616 Base-Backbone interact. energy: -3.541 local terms energy: -447.207658 where: bonds (distance) C4'-P energy: -89.555 bonds (distance) P-C4' energy: -97.616 flat angles C4'-P-C4' energy: -88.128 flat angles P-C4'-P energy: -64.479 tors. eta vs tors. theta energy: -107.430 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: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1380.200036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.200036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.959391 (E_RNA) where: Base-Base interactions energy: -949.000 where: short stacking energy: -361.501 Base-Backbone interact. energy: -2.024 local terms energy: -429.935277 where: bonds (distance) C4'-P energy: -91.313 bonds (distance) P-C4' energy: -97.294 flat angles C4'-P-C4' energy: -87.825 flat angles P-C4'-P energy: -56.038 tors. eta vs tors. theta energy: -97.465 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: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1383.144311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.144311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.036226 (E_RNA) where: Base-Base interactions energy: -972.146 where: short stacking energy: -384.160 Base-Backbone interact. energy: -0.943 local terms energy: -411.946979 where: bonds (distance) C4'-P energy: -81.356 bonds (distance) P-C4' energy: -88.399 flat angles C4'-P-C4' energy: -84.545 flat angles P-C4'-P energy: -64.627 tors. eta vs tors. theta energy: -93.020 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1253.447805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.447805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.843096 (E_RNA) where: Base-Base interactions energy: -874.861 where: short stacking energy: -342.728 Base-Backbone interact. energy: -2.633 local terms energy: -396.348916 where: bonds (distance) C4'-P energy: -76.534 bonds (distance) P-C4' energy: -85.922 flat angles C4'-P-C4' energy: -80.194 flat angles P-C4'-P energy: -58.798 tors. eta vs tors. theta energy: -94.900 Dist. restrs. and SS energy: 20.395 (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: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1140.648667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.648667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.666815 (E_RNA) where: Base-Base interactions energy: -802.770 where: short stacking energy: -318.743 Base-Backbone interact. energy: 1.983 local terms energy: -358.880089 where: bonds (distance) C4'-P energy: -74.192 bonds (distance) P-C4' energy: -73.391 flat angles C4'-P-C4' energy: -88.548 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -82.951 Dist. restrs. and SS energy: 19.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1105.453997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.453997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.243131 (E_RNA) where: Base-Base interactions energy: -776.287 where: short stacking energy: -308.093 Base-Backbone interact. energy: 3.219 local terms energy: -339.175764 where: bonds (distance) C4'-P energy: -63.068 bonds (distance) P-C4' energy: -85.288 flat angles C4'-P-C4' energy: -85.273 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -69.061 Dist. restrs. and SS energy: 6.789 (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: 25 Temperature: 1.300000 Total energy: -1021.277125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.277125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.927607 (E_RNA) where: Base-Base interactions energy: -670.600 where: short stacking energy: -272.528 Base-Backbone interact. energy: -2.357 local terms energy: -360.970675 where: bonds (distance) C4'-P energy: -65.823 bonds (distance) P-C4' energy: -77.871 flat angles C4'-P-C4' energy: -85.989 flat angles P-C4'-P energy: -59.762 tors. eta vs tors. theta energy: -71.526 Dist. restrs. and SS energy: 12.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -962.362662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.362662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.397782 (E_RNA) where: Base-Base interactions energy: -645.480 where: short stacking energy: -268.187 Base-Backbone interact. energy: -4.757 local terms energy: -329.161523 where: bonds (distance) C4'-P energy: -87.564 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -63.372 flat angles P-C4'-P energy: -59.893 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: 17.035 (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: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1512.435593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.435593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.873226 (E_RNA) where: Base-Base interactions energy: -1022.365 where: short stacking energy: -418.318 Base-Backbone interact. energy: 0.053 local terms energy: -491.560430 where: bonds (distance) C4'-P energy: -98.849 bonds (distance) P-C4' energy: -92.117 flat angles C4'-P-C4' energy: -100.656 flat angles P-C4'-P energy: -84.232 tors. eta vs tors. theta energy: -115.706 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: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1465.473926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.473926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.649055 (E_RNA) where: Base-Base interactions energy: -1011.555 where: short stacking energy: -395.568 Base-Backbone interact. energy: -2.307 local terms energy: -454.786866 where: bonds (distance) C4'-P energy: -89.292 bonds (distance) P-C4' energy: -100.246 flat angles C4'-P-C4' energy: -94.724 flat angles P-C4'-P energy: -59.409 tors. eta vs tors. theta energy: -111.115 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1442.339951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.339951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.100733 (E_RNA) where: Base-Base interactions energy: -1000.122 where: short stacking energy: -365.465 Base-Backbone interact. energy: -3.405 local terms energy: -440.573166 where: bonds (distance) C4'-P energy: -90.406 bonds (distance) P-C4' energy: -97.194 flat angles C4'-P-C4' energy: -90.855 flat angles P-C4'-P energy: -66.595 tors. eta vs tors. theta energy: -95.523 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1371.215061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.215061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.834110 (E_RNA) where: Base-Base interactions energy: -951.051 where: short stacking energy: -382.243 Base-Backbone interact. energy: -0.903 local terms energy: -420.879837 where: bonds (distance) C4'-P energy: -86.990 bonds (distance) P-C4' energy: -89.721 flat angles C4'-P-C4' energy: -88.474 flat angles P-C4'-P energy: -48.429 tors. eta vs tors. theta energy: -107.266 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: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1359.066174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.066174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.635575 (E_RNA) where: Base-Base interactions energy: -940.243 where: short stacking energy: -368.892 Base-Backbone interact. energy: 0.740 local terms energy: -421.132508 where: bonds (distance) C4'-P energy: -93.478 bonds (distance) P-C4' energy: -75.628 flat angles C4'-P-C4' energy: -94.966 flat angles P-C4'-P energy: -54.376 tors. eta vs tors. theta energy: -102.685 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1248.663092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.663092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.935703 (E_RNA) where: Base-Base interactions energy: -836.580 where: short stacking energy: -337.883 Base-Backbone interact. energy: -0.228 local terms energy: -434.127781 where: bonds (distance) C4'-P energy: -79.513 bonds (distance) P-C4' energy: -93.132 flat angles C4'-P-C4' energy: -103.961 flat angles P-C4'-P energy: -65.262 tors. eta vs tors. theta energy: -92.259 Dist. restrs. and SS energy: 22.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1118.581694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.581694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.265671 (E_RNA) where: Base-Base interactions energy: -787.492 where: short stacking energy: -318.524 Base-Backbone interact. energy: -0.590 local terms energy: -339.183322 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -61.333 flat angles C4'-P-C4' energy: -85.523 flat angles P-C4'-P energy: -59.506 tors. eta vs tors. theta energy: -78.484 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: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1093.345489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.345489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.973910 (E_RNA) where: Base-Base interactions energy: -759.715 where: short stacking energy: -321.644 Base-Backbone interact. energy: -0.189 local terms energy: -348.069272 where: bonds (distance) C4'-P energy: -76.624 bonds (distance) P-C4' energy: -80.155 flat angles C4'-P-C4' energy: -78.659 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -75.814 Dist. restrs. and SS energy: 14.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -980.124567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.124567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.236872 (E_RNA) where: Base-Base interactions energy: -700.184 where: short stacking energy: -277.116 Base-Backbone interact. energy: 0.285 local terms energy: -294.337905 where: bonds (distance) C4'-P energy: -66.506 bonds (distance) P-C4' energy: -60.414 flat angles C4'-P-C4' energy: -71.449 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -60.321 Dist. restrs. and SS energy: 14.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -969.456979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.456979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.469817 (E_RNA) where: Base-Base interactions energy: -685.932 where: short stacking energy: -274.706 Base-Backbone interact. energy: -0.847 local terms energy: -298.690817 where: bonds (distance) C4'-P energy: -84.158 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -61.442 flat angles P-C4'-P energy: -42.828 tors. eta vs tors. theta energy: -54.535 Dist. restrs. and SS energy: 16.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1504.737110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.737110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.345391 (E_RNA) where: Base-Base interactions energy: -1048.839 where: short stacking energy: -413.702 Base-Backbone interact. energy: -2.483 local terms energy: -454.022622 where: bonds (distance) C4'-P energy: -92.015 bonds (distance) P-C4' energy: -91.027 flat angles C4'-P-C4' energy: -91.637 flat angles P-C4'-P energy: -68.708 tors. eta vs tors. theta energy: -110.636 Dist. restrs. and SS energy: 0.608 (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: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1491.126970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.126970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.552139 (E_RNA) where: Base-Base interactions energy: -1044.308 where: short stacking energy: -416.901 Base-Backbone interact. energy: -3.515 local terms energy: -444.729852 where: bonds (distance) C4'-P energy: -86.843 bonds (distance) P-C4' energy: -77.796 flat angles C4'-P-C4' energy: -104.652 flat angles P-C4'-P energy: -67.231 tors. eta vs tors. theta energy: -108.209 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: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1424.202189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.202189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.362662 (E_RNA) where: Base-Base interactions energy: -991.112 where: short stacking energy: -396.861 Base-Backbone interact. energy: -3.398 local terms energy: -436.852289 where: bonds (distance) C4'-P energy: -83.149 bonds (distance) P-C4' energy: -103.491 flat angles C4'-P-C4' energy: -94.306 flat angles P-C4'-P energy: -54.437 tors. eta vs tors. theta energy: -101.468 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: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1399.551194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.551194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.534983 (E_RNA) where: Base-Base interactions energy: -972.781 where: short stacking energy: -383.654 Base-Backbone interact. energy: -1.636 local terms energy: -426.118175 where: bonds (distance) C4'-P energy: -81.510 bonds (distance) P-C4' energy: -75.944 flat angles C4'-P-C4' energy: -97.867 flat angles P-C4'-P energy: -72.291 tors. eta vs tors. theta energy: -98.507 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: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1349.393294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.393294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.960499 (E_RNA) where: Base-Base interactions energy: -939.016 where: short stacking energy: -366.070 Base-Backbone interact. energy: -2.123 local terms energy: -408.821731 where: bonds (distance) C4'-P energy: -86.015 bonds (distance) P-C4' energy: -80.019 flat angles C4'-P-C4' energy: -91.560 flat angles P-C4'-P energy: -50.569 tors. eta vs tors. theta energy: -100.658 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1183.947886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.947886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.602912 (E_RNA) where: Base-Base interactions energy: -794.537 where: short stacking energy: -323.710 Base-Backbone interact. energy: 4.704 local terms energy: -401.769297 where: bonds (distance) C4'-P energy: -72.734 bonds (distance) P-C4' energy: -90.688 flat angles C4'-P-C4' energy: -95.498 flat angles P-C4'-P energy: -60.786 tors. eta vs tors. theta energy: -82.063 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1203.959480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.959480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.931271 (E_RNA) where: Base-Base interactions energy: -830.608 where: short stacking energy: -322.522 Base-Backbone interact. energy: -2.616 local terms energy: -391.707810 where: bonds (distance) C4'-P energy: -82.623 bonds (distance) P-C4' energy: -93.364 flat angles C4'-P-C4' energy: -78.728 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -92.200 Dist. restrs. and SS energy: 20.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1120.282990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.282990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.709431 (E_RNA) where: Base-Base interactions energy: -781.216 where: short stacking energy: -328.869 Base-Backbone interact. energy: -4.218 local terms energy: -344.275187 where: bonds (distance) C4'-P energy: -70.605 bonds (distance) P-C4' energy: -74.659 flat angles C4'-P-C4' energy: -77.763 flat angles P-C4'-P energy: -45.985 tors. eta vs tors. theta energy: -75.263 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: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1005.867034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.867034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.439412 (E_RNA) where: Base-Base interactions energy: -685.775 where: short stacking energy: -279.654 Base-Backbone interact. energy: 0.228 local terms energy: -341.892925 where: bonds (distance) C4'-P energy: -67.573 bonds (distance) P-C4' energy: -81.110 flat angles C4'-P-C4' energy: -75.281 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -78.182 Dist. restrs. and SS energy: 21.572 (S_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: 27 Temperature: 1.350000 Total energy: -1063.530590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.530590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.383616 (E_RNA) where: Base-Base interactions energy: -740.924 where: short stacking energy: -293.385 Base-Backbone interact. energy: -1.005 local terms energy: -329.454649 where: bonds (distance) C4'-P energy: -67.148 bonds (distance) P-C4' energy: -67.553 flat angles C4'-P-C4' energy: -75.035 flat angles P-C4'-P energy: -53.184 tors. eta vs tors. theta energy: -66.535 Dist. restrs. and SS energy: 7.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1510.379187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.379187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.702956 (E_RNA) where: Base-Base interactions energy: -1050.919 where: short stacking energy: -427.287 Base-Backbone interact. energy: -0.907 local terms energy: -459.877240 where: bonds (distance) C4'-P energy: -96.106 bonds (distance) P-C4' energy: -90.804 flat angles C4'-P-C4' energy: -97.888 flat angles P-C4'-P energy: -58.954 tors. eta vs tors. theta energy: -116.126 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1538.351416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.351416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.456637 (E_RNA) where: Base-Base interactions energy: -1069.313 where: short stacking energy: -405.917 Base-Backbone interact. energy: -2.976 local terms energy: -468.167484 where: bonds (distance) C4'-P energy: -97.433 bonds (distance) P-C4' energy: -89.399 flat angles C4'-P-C4' energy: -107.783 flat angles P-C4'-P energy: -67.125 tors. eta vs tors. theta energy: -106.427 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: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1420.540681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.540681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.989212 (E_RNA) where: Base-Base interactions energy: -980.531 where: short stacking energy: -388.467 Base-Backbone interact. energy: -2.826 local terms energy: -443.631555 where: bonds (distance) C4'-P energy: -94.951 bonds (distance) P-C4' energy: -91.962 flat angles C4'-P-C4' energy: -96.315 flat angles P-C4'-P energy: -65.884 tors. eta vs tors. theta energy: -94.520 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1353.388351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.388351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.230387 (E_RNA) where: Base-Base interactions energy: -943.768 where: short stacking energy: -377.094 Base-Backbone interact. energy: -0.433 local terms energy: -411.029726 where: bonds (distance) C4'-P energy: -71.658 bonds (distance) P-C4' energy: -91.438 flat angles C4'-P-C4' energy: -90.441 flat angles P-C4'-P energy: -60.216 tors. eta vs tors. theta energy: -97.277 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1351.926472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.926472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.395910 (E_RNA) where: Base-Base interactions energy: -939.363 where: short stacking energy: -375.998 Base-Backbone interact. energy: -0.315 local terms energy: -412.718255 where: bonds (distance) C4'-P energy: -90.321 bonds (distance) P-C4' energy: -79.689 flat angles C4'-P-C4' energy: -94.663 flat angles P-C4'-P energy: -57.798 tors. eta vs tors. theta energy: -90.248 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1228.552449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.552449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.109662 (E_RNA) where: Base-Base interactions energy: -874.429 where: short stacking energy: -352.510 Base-Backbone interact. energy: 1.897 local terms energy: -365.577698 where: bonds (distance) C4'-P energy: -70.076 bonds (distance) P-C4' energy: -88.774 flat angles C4'-P-C4' energy: -80.646 flat angles P-C4'-P energy: -42.717 tors. eta vs tors. theta energy: -83.365 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: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1176.359397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.359397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.363784 (E_RNA) where: Base-Base interactions energy: -835.170 where: short stacking energy: -323.927 Base-Backbone interact. energy: 3.691 local terms energy: -363.884477 where: bonds (distance) C4'-P energy: -78.447 bonds (distance) P-C4' energy: -79.557 flat angles C4'-P-C4' energy: -83.156 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -80.692 Dist. restrs. and SS energy: 19.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1120.686269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.686269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.535814 (E_RNA) where: Base-Base interactions energy: -756.082 where: short stacking energy: -317.698 Base-Backbone interact. energy: -1.618 local terms energy: -378.835553 where: bonds (distance) C4'-P energy: -64.961 bonds (distance) P-C4' energy: -93.339 flat angles C4'-P-C4' energy: -87.592 flat angles P-C4'-P energy: -58.667 tors. eta vs tors. theta energy: -74.277 Dist. restrs. and SS energy: 15.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1109.811884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.811884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.867979 (E_RNA) where: Base-Base interactions energy: -798.283 where: short stacking energy: -324.913 Base-Backbone interact. energy: -2.756 local terms energy: -317.829494 where: bonds (distance) C4'-P energy: -63.630 bonds (distance) P-C4' energy: -71.693 flat angles C4'-P-C4' energy: -62.145 flat angles P-C4'-P energy: -53.208 tors. eta vs tors. theta energy: -67.155 Dist. restrs. and SS energy: 9.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -981.867161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.867161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.016196 (E_RNA) where: Base-Base interactions energy: -697.284 where: short stacking energy: -273.378 Base-Backbone interact. energy: 1.350 local terms energy: -299.082067 where: bonds (distance) C4'-P energy: -65.755 bonds (distance) P-C4' energy: -83.603 flat angles C4'-P-C4' energy: -67.040 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -60.652 Dist. restrs. and SS energy: 13.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1517.560281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.560281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.282514 (E_RNA) where: Base-Base interactions energy: -1059.614 where: short stacking energy: -429.946 Base-Backbone interact. energy: -1.097 local terms energy: -457.571139 where: bonds (distance) C4'-P energy: -87.919 bonds (distance) P-C4' energy: -97.617 flat angles C4'-P-C4' energy: -101.870 flat angles P-C4'-P energy: -54.514 tors. eta vs tors. theta energy: -115.652 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1506.527514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.527514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.372918 (E_RNA) where: Base-Base interactions energy: -1051.860 where: short stacking energy: -410.273 Base-Backbone interact. energy: -2.945 local terms energy: -456.568351 where: bonds (distance) C4'-P energy: -96.576 bonds (distance) P-C4' energy: -87.992 flat angles C4'-P-C4' energy: -107.960 flat angles P-C4'-P energy: -61.316 tors. eta vs tors. theta energy: -102.724 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: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1395.991357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.991357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.310375 (E_RNA) where: Base-Base interactions energy: -959.771 where: short stacking energy: -371.442 Base-Backbone interact. energy: 0.774 local terms energy: -440.313783 where: bonds (distance) C4'-P energy: -97.614 bonds (distance) P-C4' energy: -91.718 flat angles C4'-P-C4' energy: -89.168 flat angles P-C4'-P energy: -57.674 tors. eta vs tors. theta energy: -104.140 Dist. restrs. and SS energy: 3.319 (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: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1390.423486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.423486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.645067 (E_RNA) where: Base-Base interactions energy: -951.721 where: short stacking energy: -372.520 Base-Backbone interact. energy: -0.721 local terms energy: -439.202867 where: bonds (distance) C4'-P energy: -91.000 bonds (distance) P-C4' energy: -96.012 flat angles C4'-P-C4' energy: -96.232 flat angles P-C4'-P energy: -60.795 tors. eta vs tors. theta energy: -95.163 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1355.511625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.511625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.649427 (E_RNA) where: Base-Base interactions energy: -959.601 where: short stacking energy: -375.066 Base-Backbone interact. energy: -1.803 local terms energy: -395.246200 where: bonds (distance) C4'-P energy: -77.271 bonds (distance) P-C4' energy: -80.915 flat angles C4'-P-C4' energy: -88.964 flat angles P-C4'-P energy: -49.658 tors. eta vs tors. theta energy: -98.438 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1222.834218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.834218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.092926 (E_RNA) where: Base-Base interactions energy: -844.087 where: short stacking energy: -339.730 Base-Backbone interact. energy: -1.361 local terms energy: -382.644915 where: bonds (distance) C4'-P energy: -66.184 bonds (distance) P-C4' energy: -90.950 flat angles C4'-P-C4' energy: -91.610 flat angles P-C4'-P energy: -53.569 tors. eta vs tors. theta energy: -80.332 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1184.298912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.298912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.743732 (E_RNA) where: Base-Base interactions energy: -842.835 where: short stacking energy: -347.790 Base-Backbone interact. energy: -0.723 local terms energy: -354.184992 where: bonds (distance) C4'-P energy: -78.475 bonds (distance) P-C4' energy: -71.625 flat angles C4'-P-C4' energy: -73.117 flat angles P-C4'-P energy: -53.725 tors. eta vs tors. theta energy: -77.243 Dist. restrs. and SS energy: 13.445 (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: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1103.594688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.594688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.631612 (E_RNA) where: Base-Base interactions energy: -769.497 where: short stacking energy: -329.427 Base-Backbone interact. energy: -0.663 local terms energy: -337.471645 where: bonds (distance) C4'-P energy: -60.528 bonds (distance) P-C4' energy: -76.597 flat angles C4'-P-C4' energy: -78.944 flat angles P-C4'-P energy: -46.878 tors. eta vs tors. theta energy: -74.524 Dist. restrs. and SS energy: 4.037 (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: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1076.903786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.903786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.200257 (E_RNA) where: Base-Base interactions energy: -744.388 where: short stacking energy: -311.377 Base-Backbone interact. energy: 1.727 local terms energy: -352.539417 where: bonds (distance) C4'-P energy: -80.874 bonds (distance) P-C4' energy: -63.906 flat angles C4'-P-C4' energy: -82.769 flat angles P-C4'-P energy: -52.710 tors. eta vs tors. theta energy: -72.280 Dist. restrs. and SS energy: 18.296 (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: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1034.790207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.790207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.976140 (E_RNA) where: Base-Base interactions energy: -719.787 where: short stacking energy: -289.509 Base-Backbone interact. energy: -3.036 local terms energy: -320.153106 where: bonds (distance) C4'-P energy: -64.558 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -77.469 flat angles P-C4'-P energy: -47.413 tors. eta vs tors. theta energy: -71.951 Dist. restrs. and SS energy: 8.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1546.637837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.637837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.258772 (E_RNA) where: Base-Base interactions energy: -1089.529 where: short stacking energy: -414.558 Base-Backbone interact. energy: 0.961 local terms energy: -458.690889 where: bonds (distance) C4'-P energy: -83.110 bonds (distance) P-C4' energy: -94.759 flat angles C4'-P-C4' energy: -102.216 flat angles P-C4'-P energy: -67.933 tors. eta vs tors. theta energy: -110.674 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1501.163454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.163454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.985398 (E_RNA) where: Base-Base interactions energy: -1051.257 where: short stacking energy: -408.569 Base-Backbone interact. energy: -0.493 local terms energy: -450.235671 where: bonds (distance) C4'-P energy: -93.040 bonds (distance) P-C4' energy: -88.441 flat angles C4'-P-C4' energy: -101.539 flat angles P-C4'-P energy: -62.185 tors. eta vs tors. theta energy: -105.030 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1430.455701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.455701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.574988 (E_RNA) where: Base-Base interactions energy: -984.471 where: short stacking energy: -389.145 Base-Backbone interact. energy: -5.618 local terms energy: -441.486178 where: bonds (distance) C4'-P energy: -85.146 bonds (distance) P-C4' energy: -97.630 flat angles C4'-P-C4' energy: -98.664 flat angles P-C4'-P energy: -64.874 tors. eta vs tors. theta energy: -95.172 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: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1343.341983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.341983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.999861 (E_RNA) where: Base-Base interactions energy: -943.455 where: short stacking energy: -381.935 Base-Backbone interact. energy: -0.928 local terms energy: -405.616881 where: bonds (distance) C4'-P energy: -90.220 bonds (distance) P-C4' energy: -81.547 flat angles C4'-P-C4' energy: -93.566 flat angles P-C4'-P energy: -47.934 tors. eta vs tors. theta energy: -92.350 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1354.257580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.257580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.646468 (E_RNA) where: Base-Base interactions energy: -937.452 where: short stacking energy: -377.641 Base-Backbone interact. energy: -1.730 local terms energy: -416.464607 where: bonds (distance) C4'-P energy: -89.117 bonds (distance) P-C4' energy: -76.152 flat angles C4'-P-C4' energy: -87.936 flat angles P-C4'-P energy: -59.860 tors. eta vs tors. theta energy: -103.400 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1219.703374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.703374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.882910 (E_RNA) where: Base-Base interactions energy: -823.831 where: short stacking energy: -342.875 Base-Backbone interact. energy: 3.008 local terms energy: -410.059891 where: bonds (distance) C4'-P energy: -92.819 bonds (distance) P-C4' energy: -75.126 flat angles C4'-P-C4' energy: -91.941 flat angles P-C4'-P energy: -59.525 tors. eta vs tors. theta energy: -90.649 Dist. restrs. and SS energy: 11.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1187.555911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.555911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.769641 (E_RNA) where: Base-Base interactions energy: -806.649 where: short stacking energy: -327.436 Base-Backbone interact. energy: -1.846 local terms energy: -397.274114 where: bonds (distance) C4'-P energy: -74.821 bonds (distance) P-C4' energy: -89.208 flat angles C4'-P-C4' energy: -75.939 flat angles P-C4'-P energy: -55.789 tors. eta vs tors. theta energy: -101.516 Dist. restrs. and SS energy: 18.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1124.746588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.746588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.186795 (E_RNA) where: Base-Base interactions energy: -754.339 where: short stacking energy: -301.177 Base-Backbone interact. energy: -2.177 local terms energy: -376.669951 where: bonds (distance) C4'-P energy: -88.192 bonds (distance) P-C4' energy: -79.932 flat angles C4'-P-C4' energy: -83.734 flat angles P-C4'-P energy: -55.318 tors. eta vs tors. theta energy: -69.494 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: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1010.134624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.134624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.796764 (E_RNA) where: Base-Base interactions energy: -688.459 where: short stacking energy: -277.758 Base-Backbone interact. energy: -0.412 local terms energy: -332.925327 where: bonds (distance) C4'-P energy: -71.807 bonds (distance) P-C4' energy: -91.002 flat angles C4'-P-C4' energy: -68.929 flat angles P-C4'-P energy: -46.143 tors. eta vs tors. theta energy: -55.044 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: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1028.974461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.974461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.635174 (E_RNA) where: Base-Base interactions energy: -702.802 where: short stacking energy: -280.124 Base-Backbone interact. energy: 2.126 local terms energy: -337.959324 where: bonds (distance) C4'-P energy: -72.970 bonds (distance) P-C4' energy: -64.003 flat angles C4'-P-C4' energy: -97.416 flat angles P-C4'-P energy: -48.368 tors. eta vs tors. theta energy: -55.202 Dist. restrs. and SS energy: 9.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1569.407388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.407388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.962083 (E_RNA) where: Base-Base interactions energy: -1100.442 where: short stacking energy: -412.020 Base-Backbone interact. energy: -1.122 local terms energy: -468.397901 where: bonds (distance) C4'-P energy: -95.545 bonds (distance) P-C4' energy: -85.623 flat angles C4'-P-C4' energy: -102.464 flat angles P-C4'-P energy: -73.756 tors. eta vs tors. theta energy: -111.009 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1490.954461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.954461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.816604 (E_RNA) where: Base-Base interactions energy: -1023.332 where: short stacking energy: -426.022 Base-Backbone interact. energy: -2.219 local terms energy: -466.265817 where: bonds (distance) C4'-P energy: -89.846 bonds (distance) P-C4' energy: -86.411 flat angles C4'-P-C4' energy: -105.942 flat angles P-C4'-P energy: -71.946 tors. eta vs tors. theta energy: -112.120 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1436.136071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.136071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.872762 (E_RNA) where: Base-Base interactions energy: -1016.662 where: short stacking energy: -385.367 Base-Backbone interact. energy: -2.223 local terms energy: -417.987634 where: bonds (distance) C4'-P energy: -83.479 bonds (distance) P-C4' energy: -89.405 flat angles C4'-P-C4' energy: -100.070 flat angles P-C4'-P energy: -62.672 tors. eta vs tors. theta energy: -82.361 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1404.063508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.063508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.512812 (E_RNA) where: Base-Base interactions energy: -983.681 where: short stacking energy: -386.118 Base-Backbone interact. energy: -2.004 local terms energy: -419.827533 where: bonds (distance) C4'-P energy: -87.193 bonds (distance) P-C4' energy: -80.903 flat angles C4'-P-C4' energy: -95.847 flat angles P-C4'-P energy: -55.682 tors. eta vs tors. theta energy: -100.202 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: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1336.132580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.132580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.509828 (E_RNA) where: Base-Base interactions energy: -936.435 where: short stacking energy: -384.409 Base-Backbone interact. energy: 0.642 local terms energy: -409.716437 where: bonds (distance) C4'-P energy: -74.484 bonds (distance) P-C4' energy: -73.554 flat angles C4'-P-C4' energy: -98.455 flat angles P-C4'-P energy: -64.690 tors. eta vs tors. theta energy: -98.533 Dist. restrs. and SS energy: 9.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1190.611691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.611691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.344635 (E_RNA) where: Base-Base interactions energy: -807.982 where: short stacking energy: -341.120 Base-Backbone interact. energy: -1.033 local terms energy: -392.329989 where: bonds (distance) C4'-P energy: -80.239 bonds (distance) P-C4' energy: -72.072 flat angles C4'-P-C4' energy: -92.159 flat angles P-C4'-P energy: -52.138 tors. eta vs tors. theta energy: -95.722 Dist. restrs. and SS energy: 10.733 (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: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1162.450425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.450425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.039650 (E_RNA) where: Base-Base interactions energy: -808.928 where: short stacking energy: -326.171 Base-Backbone interact. energy: -0.103 local terms energy: -370.008876 where: bonds (distance) C4'-P energy: -80.866 bonds (distance) P-C4' energy: -81.014 flat angles C4'-P-C4' energy: -84.749 flat angles P-C4'-P energy: -51.153 tors. eta vs tors. theta energy: -72.226 Dist. restrs. and SS energy: 16.589 (S_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: 31 Temperature: 1.250000 Total energy: -1136.383676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.383676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.670601 (E_RNA) where: Base-Base interactions energy: -796.212 where: short stacking energy: -315.536 Base-Backbone interact. energy: -0.345 local terms energy: -347.113645 where: bonds (distance) C4'-P energy: -72.348 bonds (distance) P-C4' energy: -72.485 flat angles C4'-P-C4' energy: -89.454 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -71.552 Dist. restrs. and SS energy: 7.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1009.050906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.050906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.377890 (E_RNA) where: Base-Base interactions energy: -698.248 where: short stacking energy: -281.421 Base-Backbone interact. energy: -1.969 local terms energy: -319.160690 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -85.711 flat angles C4'-P-C4' energy: -80.897 flat angles P-C4'-P energy: -43.154 tors. eta vs tors. theta energy: -55.827 Dist. restrs. and SS energy: 10.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -925.215832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.215832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.527471 (E_RNA) where: Base-Base interactions energy: -644.341 where: short stacking energy: -258.708 Base-Backbone interact. energy: 4.220 local terms energy: -296.406211 where: bonds (distance) C4'-P energy: -71.663 bonds (distance) P-C4' energy: -73.239 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -45.265 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 11.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1558.217168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.217168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.681695 (E_RNA) where: Base-Base interactions energy: -1086.701 where: short stacking energy: -418.214 Base-Backbone interact. energy: -5.022 local terms energy: -466.959588 where: bonds (distance) C4'-P energy: -79.744 bonds (distance) P-C4' energy: -96.230 flat angles C4'-P-C4' energy: -112.319 flat angles P-C4'-P energy: -65.586 tors. eta vs tors. theta energy: -113.081 Dist. restrs. and SS energy: 0.465 (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: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1476.430525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.430525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.349993 (E_RNA) where: Base-Base interactions energy: -1029.260 where: short stacking energy: -388.748 Base-Backbone interact. energy: 1.322 local terms energy: -449.412465 where: bonds (distance) C4'-P energy: -86.287 bonds (distance) P-C4' energy: -94.427 flat angles C4'-P-C4' energy: -100.608 flat angles P-C4'-P energy: -63.955 tors. eta vs tors. theta energy: -104.135 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1395.987372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.987372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.157351 (E_RNA) where: Base-Base interactions energy: -962.902 where: short stacking energy: -372.358 Base-Backbone interact. energy: -3.748 local terms energy: -430.506919 where: bonds (distance) C4'-P energy: -88.970 bonds (distance) P-C4' energy: -87.505 flat angles C4'-P-C4' energy: -106.257 flat angles P-C4'-P energy: -61.106 tors. eta vs tors. theta energy: -86.669 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1414.879900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.879900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.375588 (E_RNA) where: Base-Base interactions energy: -970.085 where: short stacking energy: -383.325 Base-Backbone interact. energy: -1.405 local terms energy: -445.885359 where: bonds (distance) C4'-P energy: -94.100 bonds (distance) P-C4' energy: -81.463 flat angles C4'-P-C4' energy: -97.879 flat angles P-C4'-P energy: -72.102 tors. eta vs tors. theta energy: -100.342 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: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1320.721010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.721010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.961247 (E_RNA) where: Base-Base interactions energy: -922.534 where: short stacking energy: -371.458 Base-Backbone interact. energy: -2.237 local terms energy: -399.190332 where: bonds (distance) C4'-P energy: -86.885 bonds (distance) P-C4' energy: -68.500 flat angles C4'-P-C4' energy: -92.050 flat angles P-C4'-P energy: -58.868 tors. eta vs tors. theta energy: -92.888 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1197.677597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.677597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.264790 (E_RNA) where: Base-Base interactions energy: -803.821 where: short stacking energy: -332.964 Base-Backbone interact. energy: 0.119 local terms energy: -401.562560 where: bonds (distance) C4'-P energy: -86.272 bonds (distance) P-C4' energy: -82.148 flat angles C4'-P-C4' energy: -93.959 flat angles P-C4'-P energy: -51.931 tors. eta vs tors. theta energy: -87.253 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1174.981353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.981353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.498312 (E_RNA) where: Base-Base interactions energy: -806.225 where: short stacking energy: -326.249 Base-Backbone interact. energy: 0.955 local terms energy: -379.227929 where: bonds (distance) C4'-P energy: -72.976 bonds (distance) P-C4' energy: -87.972 flat angles C4'-P-C4' energy: -93.595 flat angles P-C4'-P energy: -44.061 tors. eta vs tors. theta energy: -80.623 Dist. restrs. and SS energy: 9.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1110.077854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.077854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.714980 (E_RNA) where: Base-Base interactions energy: -763.016 where: short stacking energy: -311.988 Base-Backbone interact. energy: -2.328 local terms energy: -355.370632 where: bonds (distance) C4'-P energy: -77.669 bonds (distance) P-C4' energy: -66.507 flat angles C4'-P-C4' energy: -84.738 flat angles P-C4'-P energy: -54.560 tors. eta vs tors. theta energy: -71.897 Dist. restrs. and SS energy: 10.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -940.348560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.348560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.527155 (E_RNA) where: Base-Base interactions energy: -629.428 where: short stacking energy: -260.401 Base-Backbone interact. energy: -2.146 local terms energy: -323.952983 where: bonds (distance) C4'-P energy: -69.430 bonds (distance) P-C4' energy: -83.464 flat angles C4'-P-C4' energy: -75.557 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -66.728 Dist. restrs. and SS energy: 15.179 (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: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1011.184818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.184818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.038924 (E_RNA) where: Base-Base interactions energy: -686.317 where: short stacking energy: -260.370 Base-Backbone interact. energy: -3.686 local terms energy: -334.036448 where: bonds (distance) C4'-P energy: -73.318 bonds (distance) P-C4' energy: -72.668 flat angles C4'-P-C4' energy: -73.476 flat angles P-C4'-P energy: -56.887 tors. eta vs tors. theta energy: -57.688 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: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1548.358279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.358279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.378228 (E_RNA) where: Base-Base interactions energy: -1076.200 where: short stacking energy: -423.796 Base-Backbone interact. energy: -3.299 local terms energy: -469.879038 where: bonds (distance) C4'-P energy: -93.835 bonds (distance) P-C4' energy: -107.719 flat angles C4'-P-C4' energy: -99.858 flat angles P-C4'-P energy: -62.242 tors. eta vs tors. theta energy: -106.225 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1481.533438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.533438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.079179 (E_RNA) where: Base-Base interactions energy: -1023.042 where: short stacking energy: -408.379 Base-Backbone interact. energy: -4.282 local terms energy: -454.755224 where: bonds (distance) C4'-P energy: -85.966 bonds (distance) P-C4' energy: -90.370 flat angles C4'-P-C4' energy: -99.513 flat angles P-C4'-P energy: -69.178 tors. eta vs tors. theta energy: -109.729 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1415.749667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.749667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.887220 (E_RNA) where: Base-Base interactions energy: -1015.125 where: short stacking energy: -401.670 Base-Backbone interact. energy: -5.156 local terms energy: -396.605965 where: bonds (distance) C4'-P energy: -87.022 bonds (distance) P-C4' energy: -70.681 flat angles C4'-P-C4' energy: -81.088 flat angles P-C4'-P energy: -66.875 tors. eta vs tors. theta energy: -90.941 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1408.501055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.501055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.217078 (E_RNA) where: Base-Base interactions energy: -978.650 where: short stacking energy: -366.967 Base-Backbone interact. energy: -2.544 local terms energy: -428.023489 where: bonds (distance) C4'-P energy: -84.202 bonds (distance) P-C4' energy: -87.361 flat angles C4'-P-C4' energy: -91.491 flat angles P-C4'-P energy: -60.231 tors. eta vs tors. theta energy: -104.739 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1350.800972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.800972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.923806 (E_RNA) where: Base-Base interactions energy: -935.924 where: short stacking energy: -369.222 Base-Backbone interact. energy: 0.404 local terms energy: -418.403295 where: bonds (distance) C4'-P energy: -79.394 bonds (distance) P-C4' energy: -80.719 flat angles C4'-P-C4' energy: -87.319 flat angles P-C4'-P energy: -64.288 tors. eta vs tors. theta energy: -106.682 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1183.287149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.287149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.327060 (E_RNA) where: Base-Base interactions energy: -800.432 where: short stacking energy: -343.314 Base-Backbone interact. energy: 2.342 local terms energy: -393.237391 where: bonds (distance) C4'-P energy: -68.121 bonds (distance) P-C4' energy: -79.225 flat angles C4'-P-C4' energy: -104.028 flat angles P-C4'-P energy: -54.313 tors. eta vs tors. theta energy: -87.551 Dist. restrs. and SS energy: 8.040 (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: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1193.727055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.727055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.554097 (E_RNA) where: Base-Base interactions energy: -844.256 where: short stacking energy: -325.223 Base-Backbone interact. energy: 7.102 local terms energy: -376.399805 where: bonds (distance) C4'-P energy: -74.222 bonds (distance) P-C4' energy: -75.881 flat angles C4'-P-C4' energy: -91.387 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -94.533 Dist. restrs. and SS energy: 19.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1134.909210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.909210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.303286 (E_RNA) where: Base-Base interactions energy: -786.957 where: short stacking energy: -327.522 Base-Backbone interact. energy: -0.070 local terms energy: -355.276422 where: bonds (distance) C4'-P energy: -59.684 bonds (distance) P-C4' energy: -73.139 flat angles C4'-P-C4' energy: -85.111 flat angles P-C4'-P energy: -57.311 tors. eta vs tors. theta energy: -80.032 Dist. restrs. and SS energy: 7.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1025.834566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.834566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.583570 (E_RNA) where: Base-Base interactions energy: -701.187 where: short stacking energy: -284.767 Base-Backbone interact. energy: 0.105 local terms energy: -332.501459 where: bonds (distance) C4'-P energy: -72.807 bonds (distance) P-C4' energy: -69.496 flat angles C4'-P-C4' energy: -76.398 flat angles P-C4'-P energy: -51.049 tors. eta vs tors. theta energy: -62.752 Dist. restrs. and SS energy: 7.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1053.173278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.173278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.200445 (E_RNA) where: Base-Base interactions energy: -733.890 where: short stacking energy: -297.822 Base-Backbone interact. energy: 7.101 local terms energy: -336.411646 where: bonds (distance) C4'-P energy: -82.292 bonds (distance) P-C4' energy: -76.905 flat angles C4'-P-C4' energy: -77.118 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -58.316 Dist. restrs. and SS energy: 10.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1546.361367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.361367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.853512 (E_RNA) where: Base-Base interactions energy: -1071.640 where: short stacking energy: -413.671 Base-Backbone interact. energy: -4.718 local terms energy: -470.494722 where: bonds (distance) C4'-P energy: -93.203 bonds (distance) P-C4' energy: -93.652 flat angles C4'-P-C4' energy: -101.642 flat angles P-C4'-P energy: -72.712 tors. eta vs tors. theta energy: -109.285 Dist. restrs. and SS energy: 0.492 (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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1496.791354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.791354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.476395 (E_RNA) where: Base-Base interactions energy: -1044.294 where: short stacking energy: -429.355 Base-Backbone interact. energy: -1.641 local terms energy: -452.541378 where: bonds (distance) C4'-P energy: -94.514 bonds (distance) P-C4' energy: -88.588 flat angles C4'-P-C4' energy: -100.357 flat angles P-C4'-P energy: -65.878 tors. eta vs tors. theta energy: -103.205 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: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1470.478358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.478358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.185684 (E_RNA) where: Base-Base interactions energy: -1022.557 where: short stacking energy: -419.360 Base-Backbone interact. energy: -0.224 local terms energy: -450.404552 where: bonds (distance) C4'-P energy: -87.370 bonds (distance) P-C4' energy: -90.840 flat angles C4'-P-C4' energy: -97.652 flat angles P-C4'-P energy: -52.783 tors. eta vs tors. theta energy: -121.760 Dist. restrs. and SS energy: 2.707 (S_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: 34 Temperature: 1.050000 Total energy: -1385.830481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.830481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.045763 (E_RNA) where: Base-Base interactions energy: -974.013 where: short stacking energy: -406.363 Base-Backbone interact. energy: -2.762 local terms energy: -410.271527 where: bonds (distance) C4'-P energy: -73.989 bonds (distance) P-C4' energy: -70.112 flat angles C4'-P-C4' energy: -95.542 flat angles P-C4'-P energy: -64.829 tors. eta vs tors. theta energy: -105.799 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: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1367.580495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.580495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.544585 (E_RNA) where: Base-Base interactions energy: -955.893 where: short stacking energy: -395.289 Base-Backbone interact. energy: -1.507 local terms energy: -415.144637 where: bonds (distance) C4'-P energy: -78.844 bonds (distance) P-C4' energy: -85.964 flat angles C4'-P-C4' energy: -97.703 flat angles P-C4'-P energy: -55.077 tors. eta vs tors. theta energy: -97.557 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1261.667716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.667716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.280578 (E_RNA) where: Base-Base interactions energy: -867.411 where: short stacking energy: -365.937 Base-Backbone interact. energy: -0.856 local terms energy: -400.012966 where: bonds (distance) C4'-P energy: -67.954 bonds (distance) P-C4' energy: -76.627 flat angles C4'-P-C4' energy: -98.855 flat angles P-C4'-P energy: -59.140 tors. eta vs tors. theta energy: -97.437 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1189.342279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.342279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.636992 (E_RNA) where: Base-Base interactions energy: -845.528 where: short stacking energy: -330.116 Base-Backbone interact. energy: 2.114 local terms energy: -366.222706 where: bonds (distance) C4'-P energy: -74.684 bonds (distance) P-C4' energy: -77.691 flat angles C4'-P-C4' energy: -93.616 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -80.645 Dist. restrs. and SS energy: 20.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1110.829614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.829614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.495435 (E_RNA) where: Base-Base interactions energy: -776.643 where: short stacking energy: -323.179 Base-Backbone interact. energy: 0.940 local terms energy: -342.792215 where: bonds (distance) C4'-P energy: -75.268 bonds (distance) P-C4' energy: -56.959 flat angles C4'-P-C4' energy: -88.990 flat angles P-C4'-P energy: -52.994 tors. eta vs tors. theta energy: -68.580 Dist. restrs. and SS energy: 7.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -990.597029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.597029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.162888 (E_RNA) where: Base-Base interactions energy: -663.477 where: short stacking energy: -260.498 Base-Backbone interact. energy: 5.175 local terms energy: -339.860652 where: bonds (distance) C4'-P energy: -71.582 bonds (distance) P-C4' energy: -84.283 flat angles C4'-P-C4' energy: -68.250 flat angles P-C4'-P energy: -57.057 tors. eta vs tors. theta energy: -58.688 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -978.008603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.008603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.870406 (E_RNA) where: Base-Base interactions energy: -683.477 where: short stacking energy: -274.615 Base-Backbone interact. energy: -2.666 local terms energy: -299.727470 where: bonds (distance) C4'-P energy: -69.244 bonds (distance) P-C4' energy: -71.403 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1540.541743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.541743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.019782 (E_RNA) where: Base-Base interactions energy: -1077.725 where: short stacking energy: -424.733 Base-Backbone interact. energy: -2.018 local terms energy: -461.277079 where: bonds (distance) C4'-P energy: -96.539 bonds (distance) P-C4' energy: -91.521 flat angles C4'-P-C4' energy: -102.287 flat angles P-C4'-P energy: -57.095 tors. eta vs tors. theta energy: -113.836 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1506.493272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.493272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.350742 (E_RNA) where: Base-Base interactions energy: -1054.003 where: short stacking energy: -429.055 Base-Backbone interact. energy: -1.892 local terms energy: -451.455911 where: bonds (distance) C4'-P energy: -92.139 bonds (distance) P-C4' energy: -99.136 flat angles C4'-P-C4' energy: -93.191 flat angles P-C4'-P energy: -62.128 tors. eta vs tors. theta energy: -104.862 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1451.754936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.754936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.998313 (E_RNA) where: Base-Base interactions energy: -1005.106 where: short stacking energy: -398.664 Base-Backbone interact. energy: -0.486 local terms energy: -447.406065 where: bonds (distance) C4'-P energy: -89.040 bonds (distance) P-C4' energy: -99.472 flat angles C4'-P-C4' energy: -101.172 flat angles P-C4'-P energy: -66.784 tors. eta vs tors. theta energy: -90.939 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: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1397.926897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.926897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.757005 (E_RNA) where: Base-Base interactions energy: -974.477 where: short stacking energy: -378.198 Base-Backbone interact. energy: -2.942 local terms energy: -421.337674 where: bonds (distance) C4'-P energy: -84.615 bonds (distance) P-C4' energy: -77.922 flat angles C4'-P-C4' energy: -97.562 flat angles P-C4'-P energy: -66.726 tors. eta vs tors. theta energy: -94.512 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1344.886951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.886951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.445937 (E_RNA) where: Base-Base interactions energy: -962.801 where: short stacking energy: -386.817 Base-Backbone interact. energy: -0.664 local terms energy: -384.981212 where: bonds (distance) C4'-P energy: -66.756 bonds (distance) P-C4' energy: -73.901 flat angles C4'-P-C4' energy: -89.673 flat angles P-C4'-P energy: -54.998 tors. eta vs tors. theta energy: -99.653 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: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1276.179732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.179732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.133450 (E_RNA) where: Base-Base interactions energy: -866.627 where: short stacking energy: -347.696 Base-Backbone interact. energy: -1.200 local terms energy: -411.306569 where: bonds (distance) C4'-P energy: -90.202 bonds (distance) P-C4' energy: -77.865 flat angles C4'-P-C4' energy: -103.350 flat angles P-C4'-P energy: -55.976 tors. eta vs tors. theta energy: -83.912 Dist. restrs. and SS energy: 2.954 (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: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1182.459360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.459360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.768605 (E_RNA) where: Base-Base interactions energy: -827.478 where: short stacking energy: -328.193 Base-Backbone interact. energy: -0.172 local terms energy: -373.118517 where: bonds (distance) C4'-P energy: -63.971 bonds (distance) P-C4' energy: -93.800 flat angles C4'-P-C4' energy: -84.368 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -86.458 Dist. restrs. and SS energy: 18.309 (S_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: 35 Temperature: 1.250000 Total energy: -1110.175920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.175920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.936502 (E_RNA) where: Base-Base interactions energy: -782.608 where: short stacking energy: -305.856 Base-Backbone interact. energy: -2.695 local terms energy: -333.633563 where: bonds (distance) C4'-P energy: -62.836 bonds (distance) P-C4' energy: -67.626 flat angles C4'-P-C4' energy: -84.143 flat angles P-C4'-P energy: -49.997 tors. eta vs tors. theta energy: -69.032 Dist. restrs. and SS energy: 8.761 (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: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1053.511604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.511604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.738008 (E_RNA) where: Base-Base interactions energy: -724.879 where: short stacking energy: -282.139 Base-Backbone interact. energy: -2.786 local terms energy: -338.073371 where: bonds (distance) C4'-P energy: -63.677 bonds (distance) P-C4' energy: -85.741 flat angles C4'-P-C4' energy: -79.483 flat angles P-C4'-P energy: -45.851 tors. eta vs tors. theta energy: -63.321 Dist. restrs. and SS energy: 12.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -932.685369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.685369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.176574 (E_RNA) where: Base-Base interactions energy: -654.118 where: short stacking energy: -248.642 Base-Backbone interact. energy: -1.998 local terms energy: -293.060550 where: bonds (distance) C4'-P energy: -58.634 bonds (distance) P-C4' energy: -75.429 flat angles C4'-P-C4' energy: -61.944 flat angles P-C4'-P energy: -49.777 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 16.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1542.267174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.267174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.544018 (E_RNA) where: Base-Base interactions energy: -1060.118 where: short stacking energy: -412.039 Base-Backbone interact. energy: -0.145 local terms energy: -483.280392 where: bonds (distance) C4'-P energy: -91.908 bonds (distance) P-C4' energy: -97.777 flat angles C4'-P-C4' energy: -105.039 flat angles P-C4'-P energy: -77.210 tors. eta vs tors. theta energy: -111.347 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1478.854435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.854435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.546435 (E_RNA) where: Base-Base interactions energy: -1041.156 where: short stacking energy: -403.050 Base-Backbone interact. energy: -1.099 local terms energy: -437.291630 where: bonds (distance) C4'-P energy: -84.901 bonds (distance) P-C4' energy: -91.760 flat angles C4'-P-C4' energy: -101.924 flat angles P-C4'-P energy: -54.787 tors. eta vs tors. theta energy: -103.919 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1427.274842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.274842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.672067 (E_RNA) where: Base-Base interactions energy: -980.475 where: short stacking energy: -387.207 Base-Backbone interact. energy: -4.026 local terms energy: -444.170653 where: bonds (distance) C4'-P energy: -92.356 bonds (distance) P-C4' energy: -95.358 flat angles C4'-P-C4' energy: -102.645 flat angles P-C4'-P energy: -60.079 tors. eta vs tors. theta energy: -93.734 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: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1380.459457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.459457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.011903 (E_RNA) where: Base-Base interactions energy: -982.960 where: short stacking energy: -381.180 Base-Backbone interact. energy: 0.421 local terms energy: -398.473186 where: bonds (distance) C4'-P energy: -79.761 bonds (distance) P-C4' energy: -82.798 flat angles C4'-P-C4' energy: -87.586 flat angles P-C4'-P energy: -57.784 tors. eta vs tors. theta energy: -90.545 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1308.755324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.755324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.899724 (E_RNA) where: Base-Base interactions energy: -892.788 where: short stacking energy: -390.742 Base-Backbone interact. energy: -2.044 local terms energy: -417.067515 where: bonds (distance) C4'-P energy: -86.331 bonds (distance) P-C4' energy: -79.717 flat angles C4'-P-C4' energy: -96.459 flat angles P-C4'-P energy: -59.778 tors. eta vs tors. theta energy: -94.783 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1291.769117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.769117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.651164 (E_RNA) where: Base-Base interactions energy: -884.267 where: short stacking energy: -356.256 Base-Backbone interact. energy: -3.131 local terms energy: -413.252594 where: bonds (distance) C4'-P energy: -84.658 bonds (distance) P-C4' energy: -91.444 flat angles C4'-P-C4' energy: -83.905 flat angles P-C4'-P energy: -64.504 tors. eta vs tors. theta energy: -88.741 Dist. restrs. and SS energy: 8.882 (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: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1153.230017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.230017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.755216 (E_RNA) where: Base-Base interactions energy: -805.120 where: short stacking energy: -349.709 Base-Backbone interact. energy: -3.539 local terms energy: -366.096911 where: bonds (distance) C4'-P energy: -82.935 bonds (distance) P-C4' energy: -68.622 flat angles C4'-P-C4' energy: -83.938 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -89.210 Dist. restrs. and SS energy: 21.525 (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: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1077.176543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.176543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.035376 (E_RNA) where: Base-Base interactions energy: -731.295 where: short stacking energy: -293.909 Base-Backbone interact. energy: -0.981 local terms energy: -357.760202 where: bonds (distance) C4'-P energy: -79.148 bonds (distance) P-C4' energy: -73.784 flat angles C4'-P-C4' energy: -81.515 flat angles P-C4'-P energy: -54.767 tors. eta vs tors. theta energy: -68.546 Dist. restrs. and SS energy: 12.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1072.268885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.268885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.110302 (E_RNA) where: Base-Base interactions energy: -747.595 where: short stacking energy: -293.329 Base-Backbone interact. energy: 1.648 local terms energy: -338.163218 where: bonds (distance) C4'-P energy: -76.553 bonds (distance) P-C4' energy: -75.126 flat angles C4'-P-C4' energy: -84.894 flat angles P-C4'-P energy: -42.869 tors. eta vs tors. theta energy: -58.721 Dist. restrs. and SS energy: 11.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -941.561817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.561817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.312690 (E_RNA) where: Base-Base interactions energy: -641.286 where: short stacking energy: -249.200 Base-Backbone interact. energy: 0.427 local terms energy: -317.454008 where: bonds (distance) C4'-P energy: -54.914 bonds (distance) P-C4' energy: -78.039 flat angles C4'-P-C4' energy: -91.613 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -49.072 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: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1547.508422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.508422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.114318 (E_RNA) where: Base-Base interactions energy: -1073.626 where: short stacking energy: -434.764 Base-Backbone interact. energy: -0.075 local terms energy: -474.412817 where: bonds (distance) C4'-P energy: -84.271 bonds (distance) P-C4' energy: -97.280 flat angles C4'-P-C4' energy: -99.000 flat angles P-C4'-P energy: -77.617 tors. eta vs tors. theta energy: -116.245 Dist. restrs. and SS energy: 0.606 (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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1485.209174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.209174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.817207 (E_RNA) where: Base-Base interactions energy: -1042.255 where: short stacking energy: -411.673 Base-Backbone interact. energy: -1.161 local terms energy: -442.400778 where: bonds (distance) C4'-P energy: -88.304 bonds (distance) P-C4' energy: -89.188 flat angles C4'-P-C4' energy: -89.372 flat angles P-C4'-P energy: -68.951 tors. eta vs tors. theta energy: -106.585 Dist. restrs. and SS energy: 0.608 (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: 37 Temperature: 1.000000 Total energy: -1436.589631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.589631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.556862 (E_RNA) where: Base-Base interactions energy: -985.188 where: short stacking energy: -382.931 Base-Backbone interact. energy: -1.939 local terms energy: -450.429792 where: bonds (distance) C4'-P energy: -81.607 bonds (distance) P-C4' energy: -95.115 flat angles C4'-P-C4' energy: -101.728 flat angles P-C4'-P energy: -67.359 tors. eta vs tors. theta energy: -104.621 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1420.852493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.852493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.637410 (E_RNA) where: Base-Base interactions energy: -997.472 where: short stacking energy: -382.078 Base-Backbone interact. energy: 4.217 local terms energy: -428.382810 where: bonds (distance) C4'-P energy: -88.263 bonds (distance) P-C4' energy: -83.226 flat angles C4'-P-C4' energy: -95.784 flat angles P-C4'-P energy: -58.809 tors. eta vs tors. theta energy: -102.300 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1311.091883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.091883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.465778 (E_RNA) where: Base-Base interactions energy: -900.943 where: short stacking energy: -349.315 Base-Backbone interact. energy: 0.465 local terms energy: -413.987334 where: bonds (distance) C4'-P energy: -78.212 bonds (distance) P-C4' energy: -78.892 flat angles C4'-P-C4' energy: -98.194 flat angles P-C4'-P energy: -63.130 tors. eta vs tors. theta energy: -95.559 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: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1306.500415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.500415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.051745 (E_RNA) where: Base-Base interactions energy: -922.533 where: short stacking energy: -365.245 Base-Backbone interact. energy: -1.632 local terms energy: -387.886824 where: bonds (distance) C4'-P energy: -85.060 bonds (distance) P-C4' energy: -70.818 flat angles C4'-P-C4' energy: -88.465 flat angles P-C4'-P energy: -53.595 tors. eta vs tors. theta energy: -89.949 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1163.664315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.664315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.058266 (E_RNA) where: Base-Base interactions energy: -827.385 where: short stacking energy: -313.242 Base-Backbone interact. energy: -2.979 local terms energy: -355.694707 where: bonds (distance) C4'-P energy: -72.580 bonds (distance) P-C4' energy: -67.322 flat angles C4'-P-C4' energy: -87.447 flat angles P-C4'-P energy: -53.759 tors. eta vs tors. theta energy: -74.587 Dist. restrs. and SS energy: 22.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1083.864577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.864577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.574462 (E_RNA) where: Base-Base interactions energy: -730.920 where: short stacking energy: -283.447 Base-Backbone interact. energy: -1.314 local terms energy: -360.340724 where: bonds (distance) C4'-P energy: -88.703 bonds (distance) P-C4' energy: -67.805 flat angles C4'-P-C4' energy: -87.908 flat angles P-C4'-P energy: -55.523 tors. eta vs tors. theta energy: -60.402 Dist. restrs. and SS energy: 8.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1063.248471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.248471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.705390 (E_RNA) where: Base-Base interactions energy: -734.252 where: short stacking energy: -292.706 Base-Backbone interact. energy: 1.387 local terms energy: -335.840072 where: bonds (distance) C4'-P energy: -68.872 bonds (distance) P-C4' energy: -80.965 flat angles C4'-P-C4' energy: -79.596 flat angles P-C4'-P energy: -43.890 tors. eta vs tors. theta energy: -62.518 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: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -973.533890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.533890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.056044 (E_RNA) where: Base-Base interactions energy: -666.453 where: short stacking energy: -252.705 Base-Backbone interact. energy: -0.962 local terms energy: -326.641214 where: bonds (distance) C4'-P energy: -84.451 bonds (distance) P-C4' energy: -74.452 flat angles C4'-P-C4' energy: -69.574 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -59.844 Dist. restrs. and SS energy: 20.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1567.818617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.818617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.429897 (E_RNA) where: Base-Base interactions energy: -1092.592 where: short stacking energy: -433.107 Base-Backbone interact. energy: -5.542 local terms energy: -470.295650 where: bonds (distance) C4'-P energy: -87.469 bonds (distance) P-C4' energy: -92.810 flat angles C4'-P-C4' energy: -102.628 flat angles P-C4'-P energy: -63.037 tors. eta vs tors. theta energy: -124.351 Dist. restrs. and SS energy: 0.611 (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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1485.581141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.581141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.250244 (E_RNA) where: Base-Base interactions energy: -1036.070 where: short stacking energy: -409.994 Base-Backbone interact. energy: -0.045 local terms energy: -450.135011 where: bonds (distance) C4'-P energy: -94.268 bonds (distance) P-C4' energy: -90.219 flat angles C4'-P-C4' energy: -103.769 flat angles P-C4'-P energy: -63.715 tors. eta vs tors. theta energy: -98.165 Dist. restrs. and SS energy: 0.669 (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: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1447.909245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.909245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.381049 (E_RNA) where: Base-Base interactions energy: -1018.388 where: short stacking energy: -386.139 Base-Backbone interact. energy: -1.509 local terms energy: -428.483981 where: bonds (distance) C4'-P energy: -87.873 bonds (distance) P-C4' energy: -81.657 flat angles C4'-P-C4' energy: -96.689 flat angles P-C4'-P energy: -61.963 tors. eta vs tors. theta energy: -100.302 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. 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: -1400.920654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.920654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.190967 (E_RNA) where: Base-Base interactions energy: -954.059 where: short stacking energy: -388.047 Base-Backbone interact. energy: -2.035 local terms energy: -446.097319 where: bonds (distance) C4'-P energy: -87.691 bonds (distance) P-C4' energy: -87.142 flat angles C4'-P-C4' energy: -100.240 flat angles P-C4'-P energy: -69.410 tors. eta vs tors. theta energy: -101.614 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1299.746446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.746446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.267622 (E_RNA) where: Base-Base interactions energy: -904.000 where: short stacking energy: -368.766 Base-Backbone interact. energy: -0.020 local terms energy: -402.247119 where: bonds (distance) C4'-P energy: -66.780 bonds (distance) P-C4' energy: -76.601 flat angles C4'-P-C4' energy: -94.930 flat angles P-C4'-P energy: -73.428 tors. eta vs tors. theta energy: -90.509 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1254.193513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.193513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.595532 (E_RNA) where: Base-Base interactions energy: -873.069 where: short stacking energy: -362.288 Base-Backbone interact. energy: -1.698 local terms energy: -387.828491 where: bonds (distance) C4'-P energy: -79.410 bonds (distance) P-C4' energy: -90.358 flat angles C4'-P-C4' energy: -70.001 flat angles P-C4'-P energy: -59.285 tors. eta vs tors. theta energy: -88.775 Dist. restrs. and SS energy: 8.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1168.123705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.123705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.936210 (E_RNA) where: Base-Base interactions energy: -807.177 where: short stacking energy: -316.298 Base-Backbone interact. energy: -1.836 local terms energy: -362.923376 where: bonds (distance) C4'-P energy: -70.290 bonds (distance) P-C4' energy: -81.886 flat angles C4'-P-C4' energy: -91.246 flat angles P-C4'-P energy: -48.389 tors. eta vs tors. theta energy: -71.113 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: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1136.287520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.287520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.943103 (E_RNA) where: Base-Base interactions energy: -805.536 where: short stacking energy: -333.369 Base-Backbone interact. energy: -0.005 local terms energy: -352.402621 where: bonds (distance) C4'-P energy: -64.563 bonds (distance) P-C4' energy: -79.260 flat angles C4'-P-C4' energy: -86.531 flat angles P-C4'-P energy: -52.563 tors. eta vs tors. theta energy: -69.486 Dist. restrs. and SS energy: 21.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1096.372259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.372259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.623079 (E_RNA) where: Base-Base interactions energy: -767.511 where: short stacking energy: -293.742 Base-Backbone interact. energy: -4.080 local terms energy: -334.031996 where: bonds (distance) C4'-P energy: -53.046 bonds (distance) P-C4' energy: -71.434 flat angles C4'-P-C4' energy: -86.084 flat angles P-C4'-P energy: -47.741 tors. eta vs tors. theta energy: -75.727 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: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1026.343779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.343779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.828825 (E_RNA) where: Base-Base interactions energy: -711.166 where: short stacking energy: -275.481 Base-Backbone interact. energy: 3.658 local terms energy: -335.321040 where: bonds (distance) C4'-P energy: -80.932 bonds (distance) P-C4' energy: -67.388 flat angles C4'-P-C4' energy: -66.272 flat angles P-C4'-P energy: -53.703 tors. eta vs tors. theta energy: -67.026 Dist. restrs. and SS energy: 16.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1565.478442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.478442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.267184 (E_RNA) where: Base-Base interactions energy: -1095.440 where: short stacking energy: -419.357 Base-Backbone interact. energy: 0.512 local terms energy: -471.338531 where: bonds (distance) C4'-P energy: -94.950 bonds (distance) P-C4' energy: -101.723 flat angles C4'-P-C4' energy: -101.668 flat angles P-C4'-P energy: -65.765 tors. eta vs tors. theta energy: -107.233 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1499.774701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.774701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.274827 (E_RNA) where: Base-Base interactions energy: -1054.274 where: short stacking energy: -421.583 Base-Backbone interact. energy: 0.495 local terms energy: -447.495975 where: bonds (distance) C4'-P energy: -84.979 bonds (distance) P-C4' energy: -95.416 flat angles C4'-P-C4' energy: -102.206 flat angles P-C4'-P energy: -60.690 tors. eta vs tors. theta energy: -104.204 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1428.355545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.355545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.666347 (E_RNA) where: Base-Base interactions energy: -1023.313 where: short stacking energy: -371.170 Base-Backbone interact. energy: -4.002 local terms energy: -402.350581 where: bonds (distance) C4'-P energy: -77.893 bonds (distance) P-C4' energy: -75.093 flat angles C4'-P-C4' energy: -100.934 flat angles P-C4'-P energy: -54.252 tors. eta vs tors. theta energy: -94.178 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: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1378.283004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.283004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.193747 (E_RNA) where: Base-Base interactions energy: -942.628 where: short stacking energy: -382.205 Base-Backbone interact. energy: 0.132 local terms energy: -436.698124 where: bonds (distance) C4'-P energy: -93.186 bonds (distance) P-C4' energy: -80.511 flat angles C4'-P-C4' energy: -93.632 flat angles P-C4'-P energy: -67.545 tors. eta vs tors. theta energy: -101.823 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1320.178056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.178056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.542724 (E_RNA) where: Base-Base interactions energy: -895.670 where: short stacking energy: -356.189 Base-Backbone interact. energy: 3.463 local terms energy: -431.334892 where: bonds (distance) C4'-P energy: -71.450 bonds (distance) P-C4' energy: -91.916 flat angles C4'-P-C4' energy: -98.018 flat angles P-C4'-P energy: -70.339 tors. eta vs tors. theta energy: -99.612 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: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1270.245387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.245387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.155282 (E_RNA) where: Base-Base interactions energy: -866.376 where: short stacking energy: -338.443 Base-Backbone interact. energy: -0.094 local terms energy: -409.685147 where: bonds (distance) C4'-P energy: -86.769 bonds (distance) P-C4' energy: -88.807 flat angles C4'-P-C4' energy: -86.165 flat angles P-C4'-P energy: -54.678 tors. eta vs tors. theta energy: -93.265 Dist. restrs. and SS energy: 5.910 (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: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1230.169885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.169885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.709036 (E_RNA) where: Base-Base interactions energy: -846.378 where: short stacking energy: -361.438 Base-Backbone interact. energy: 1.046 local terms energy: -392.377175 where: bonds (distance) C4'-P energy: -81.349 bonds (distance) P-C4' energy: -81.273 flat angles C4'-P-C4' energy: -93.121 flat angles P-C4'-P energy: -48.540 tors. eta vs tors. theta energy: -88.094 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1079.339119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.339119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.892200 (E_RNA) where: Base-Base interactions energy: -767.915 where: short stacking energy: -297.999 Base-Backbone interact. energy: -2.107 local terms energy: -327.870025 where: bonds (distance) C4'-P energy: -70.032 bonds (distance) P-C4' energy: -69.808 flat angles C4'-P-C4' energy: -79.793 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -62.961 Dist. restrs. and SS energy: 18.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1067.431475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.431475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.484550 (E_RNA) where: Base-Base interactions energy: -744.893 where: short stacking energy: -291.312 Base-Backbone interact. energy: 0.876 local terms energy: -330.467087 where: bonds (distance) C4'-P energy: -65.567 bonds (distance) P-C4' energy: -83.036 flat angles C4'-P-C4' energy: -77.188 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -69.921 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: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -907.526782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.526782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.863843 (E_RNA) where: Base-Base interactions energy: -610.829 where: short stacking energy: -240.251 Base-Backbone interact. energy: -1.955 local terms energy: -316.079660 where: bonds (distance) C4'-P energy: -77.686 bonds (distance) P-C4' energy: -67.480 flat angles C4'-P-C4' energy: -75.356 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -52.939 Dist. restrs. and SS energy: 21.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1558.791489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.791489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.651297 (E_RNA) where: Base-Base interactions energy: -1092.794 where: short stacking energy: -412.191 Base-Backbone interact. energy: -3.480 local terms energy: -463.377668 where: bonds (distance) C4'-P energy: -96.943 bonds (distance) P-C4' energy: -90.519 flat angles C4'-P-C4' energy: -110.970 flat angles P-C4'-P energy: -49.633 tors. eta vs tors. theta energy: -115.312 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1489.535308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.535308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.298855 (E_RNA) where: Base-Base interactions energy: -1026.174 where: short stacking energy: -422.944 Base-Backbone interact. energy: -0.394 local terms energy: -463.731469 where: bonds (distance) C4'-P energy: -93.393 bonds (distance) P-C4' energy: -94.369 flat angles C4'-P-C4' energy: -97.566 flat angles P-C4'-P energy: -70.918 tors. eta vs tors. theta energy: -107.485 Dist. restrs. and SS energy: 0.764 (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: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1447.473194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.473194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.558574 (E_RNA) where: Base-Base interactions energy: -1016.176 where: short stacking energy: -396.015 Base-Backbone interact. energy: -0.012 local terms energy: -432.370158 where: bonds (distance) C4'-P energy: -78.332 bonds (distance) P-C4' energy: -82.615 flat angles C4'-P-C4' energy: -101.936 flat angles P-C4'-P energy: -61.915 tors. eta vs tors. theta energy: -107.571 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1394.220950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.220950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.012599 (E_RNA) where: Base-Base interactions energy: -969.072 where: short stacking energy: -386.117 Base-Backbone interact. energy: -1.956 local terms energy: -423.984565 where: bonds (distance) C4'-P energy: -80.789 bonds (distance) P-C4' energy: -90.553 flat angles C4'-P-C4' energy: -93.143 flat angles P-C4'-P energy: -54.215 tors. eta vs tors. theta energy: -105.285 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1318.790830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.790830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.149938 (E_RNA) where: Base-Base interactions energy: -913.192 where: short stacking energy: -377.696 Base-Backbone interact. energy: -1.446 local terms energy: -407.511433 where: bonds (distance) C4'-P energy: -86.891 bonds (distance) P-C4' energy: -77.544 flat angles C4'-P-C4' energy: -89.047 flat angles P-C4'-P energy: -53.516 tors. eta vs tors. theta energy: -100.513 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1282.462788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.462788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.569074 (E_RNA) where: Base-Base interactions energy: -883.025 where: short stacking energy: -358.084 Base-Backbone interact. energy: -3.679 local terms energy: -401.864754 where: bonds (distance) C4'-P energy: -73.981 bonds (distance) P-C4' energy: -73.684 flat angles C4'-P-C4' energy: -101.813 flat angles P-C4'-P energy: -54.463 tors. eta vs tors. theta energy: -97.924 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: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1126.142402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.142402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.505710 (E_RNA) where: Base-Base interactions energy: -771.214 where: short stacking energy: -289.695 Base-Backbone interact. energy: -1.309 local terms energy: -369.982147 where: bonds (distance) C4'-P energy: -78.826 bonds (distance) P-C4' energy: -77.932 flat angles C4'-P-C4' energy: -78.918 flat angles P-C4'-P energy: -68.083 tors. eta vs tors. theta energy: -66.222 Dist. restrs. and SS energy: 16.363 (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: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1174.742587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.742587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.187956 (E_RNA) where: Base-Base interactions energy: -833.370 where: short stacking energy: -353.563 Base-Backbone interact. energy: 1.386 local terms energy: -349.204769 where: bonds (distance) C4'-P energy: -70.410 bonds (distance) P-C4' energy: -70.201 flat angles C4'-P-C4' energy: -82.181 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -81.444 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1066.986012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.986012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.445888 (E_RNA) where: Base-Base interactions energy: -757.903 where: short stacking energy: -311.757 Base-Backbone interact. energy: 2.711 local terms energy: -321.254378 where: bonds (distance) C4'-P energy: -74.943 bonds (distance) P-C4' energy: -76.086 flat angles C4'-P-C4' energy: -58.425 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -69.332 Dist. restrs. and SS energy: 9.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -964.954265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.954265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.278526 (E_RNA) where: Base-Base interactions energy: -642.948 where: short stacking energy: -245.984 Base-Backbone interact. energy: -0.958 local terms energy: -341.372618 where: bonds (distance) C4'-P energy: -74.087 bonds (distance) P-C4' energy: -70.254 flat angles C4'-P-C4' energy: -83.882 flat angles P-C4'-P energy: -46.323 tors. eta vs tors. theta energy: -66.826 Dist. restrs. and SS energy: 20.324 (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: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1556.467322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.467322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.131157 (E_RNA) where: Base-Base interactions energy: -1073.832 where: short stacking energy: -413.868 Base-Backbone interact. energy: -1.735 local terms energy: -481.563849 where: bonds (distance) C4'-P energy: -91.962 bonds (distance) P-C4' energy: -91.456 flat angles C4'-P-C4' energy: -111.008 flat angles P-C4'-P energy: -69.248 tors. eta vs tors. theta energy: -117.891 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1477.516664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.516664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.116462 (E_RNA) where: Base-Base interactions energy: -1006.967 where: short stacking energy: -407.767 Base-Backbone interact. energy: -1.554 local terms energy: -469.594908 where: bonds (distance) C4'-P energy: -96.629 bonds (distance) P-C4' energy: -89.732 flat angles C4'-P-C4' energy: -100.876 flat angles P-C4'-P energy: -67.861 tors. eta vs tors. theta energy: -114.497 Dist. restrs. and SS energy: 0.600 (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: 41 Temperature: 1.000000 Total energy: -1441.995461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.995461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.964470 (E_RNA) where: Base-Base interactions energy: -1003.511 where: short stacking energy: -389.594 Base-Backbone interact. energy: -1.678 local terms energy: -438.775867 where: bonds (distance) C4'-P energy: -78.847 bonds (distance) P-C4' energy: -86.619 flat angles C4'-P-C4' energy: -96.938 flat angles P-C4'-P energy: -61.292 tors. eta vs tors. theta energy: -115.080 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: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1403.389748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.389748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.511422 (E_RNA) where: Base-Base interactions energy: -981.908 where: short stacking energy: -404.738 Base-Backbone interact. energy: 0.090 local terms energy: -423.693815 where: bonds (distance) C4'-P energy: -68.103 bonds (distance) P-C4' energy: -86.540 flat angles C4'-P-C4' energy: -96.187 flat angles P-C4'-P energy: -58.730 tors. eta vs tors. theta energy: -114.134 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1336.874633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.874633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.612086 (E_RNA) where: Base-Base interactions energy: -890.186 where: short stacking energy: -350.631 Base-Backbone interact. energy: 1.054 local terms energy: -449.479176 where: bonds (distance) C4'-P energy: -80.983 bonds (distance) P-C4' energy: -92.637 flat angles C4'-P-C4' energy: -100.200 flat angles P-C4'-P energy: -69.366 tors. eta vs tors. theta energy: -106.293 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: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1284.192421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.192421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.782901 (E_RNA) where: Base-Base interactions energy: -904.436 where: short stacking energy: -347.525 Base-Backbone interact. energy: -0.311 local terms energy: -381.036471 where: bonds (distance) C4'-P energy: -83.151 bonds (distance) P-C4' energy: -75.719 flat angles C4'-P-C4' energy: -88.523 flat angles P-C4'-P energy: -48.181 tors. eta vs tors. theta energy: -85.463 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: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1147.236351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.236351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.890177 (E_RNA) where: Base-Base interactions energy: -796.892 where: short stacking energy: -311.006 Base-Backbone interact. energy: -1.602 local terms energy: -362.396514 where: bonds (distance) C4'-P energy: -68.663 bonds (distance) P-C4' energy: -82.019 flat angles C4'-P-C4' energy: -81.301 flat angles P-C4'-P energy: -60.419 tors. eta vs tors. theta energy: -69.995 Dist. restrs. and SS energy: 13.654 (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: 41 Temperature: 1.250000 Total energy: -1160.113896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.113896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.397388 (E_RNA) where: Base-Base interactions energy: -797.514 where: short stacking energy: -322.835 Base-Backbone interact. energy: 2.538 local terms energy: -375.421595 where: bonds (distance) C4'-P energy: -81.808 bonds (distance) P-C4' energy: -90.708 flat angles C4'-P-C4' energy: -85.274 flat angles P-C4'-P energy: -50.161 tors. eta vs tors. theta energy: -67.471 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: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1094.554966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.554966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.362985 (E_RNA) where: Base-Base interactions energy: -777.810 where: short stacking energy: -298.094 Base-Backbone interact. energy: 0.372 local terms energy: -324.925492 where: bonds (distance) C4'-P energy: -58.928 bonds (distance) P-C4' energy: -78.295 flat angles C4'-P-C4' energy: -74.724 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -78.707 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -958.303272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.303272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.372229 (E_RNA) where: Base-Base interactions energy: -658.859 where: short stacking energy: -274.227 Base-Backbone interact. energy: 5.202 local terms energy: -328.715626 where: bonds (distance) C4'-P energy: -69.045 bonds (distance) P-C4' energy: -75.073 flat angles C4'-P-C4' energy: -87.040 flat angles P-C4'-P energy: -44.320 tors. eta vs tors. theta energy: -53.238 Dist. restrs. and SS energy: 24.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1553.662294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.662294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.138552 (E_RNA) where: Base-Base interactions energy: -1081.288 where: short stacking energy: -411.123 Base-Backbone interact. energy: -3.162 local terms energy: -469.688726 where: bonds (distance) C4'-P energy: -90.412 bonds (distance) P-C4' energy: -89.262 flat angles C4'-P-C4' energy: -111.324 flat angles P-C4'-P energy: -66.282 tors. eta vs tors. theta energy: -112.409 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1471.297734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.297734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.401002 (E_RNA) where: Base-Base interactions energy: -1016.126 where: short stacking energy: -418.103 Base-Backbone interact. energy: -1.886 local terms energy: -454.388647 where: bonds (distance) C4'-P energy: -91.968 bonds (distance) P-C4' energy: -93.551 flat angles C4'-P-C4' energy: -106.500 flat angles P-C4'-P energy: -55.984 tors. eta vs tors. theta energy: -106.386 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1414.673458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.673458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.659188 (E_RNA) where: Base-Base interactions energy: -987.461 where: short stacking energy: -380.244 Base-Backbone interact. energy: 1.637 local terms energy: -429.835790 where: bonds (distance) C4'-P energy: -90.468 bonds (distance) P-C4' energy: -78.758 flat angles C4'-P-C4' energy: -99.073 flat angles P-C4'-P energy: -66.421 tors. eta vs tors. theta energy: -95.115 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1410.022846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.022846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.802428 (E_RNA) where: Base-Base interactions energy: -980.849 where: short stacking energy: -392.183 Base-Backbone interact. energy: -2.349 local terms energy: -431.604051 where: bonds (distance) C4'-P energy: -77.439 bonds (distance) P-C4' energy: -93.826 flat angles C4'-P-C4' energy: -90.051 flat angles P-C4'-P energy: -61.138 tors. eta vs tors. theta energy: -109.150 Dist. restrs. and SS energy: 4.780 (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: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1324.816436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.816436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.820692 (E_RNA) where: Base-Base interactions energy: -905.354 where: short stacking energy: -348.041 Base-Backbone interact. energy: -0.791 local terms energy: -421.675916 where: bonds (distance) C4'-P energy: -89.945 bonds (distance) P-C4' energy: -94.224 flat angles C4'-P-C4' energy: -87.822 flat angles P-C4'-P energy: -56.625 tors. eta vs tors. theta energy: -93.061 Dist. restrs. and SS energy: 3.004 (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: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1314.132498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.132498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.284111 (E_RNA) where: Base-Base interactions energy: -919.906 where: short stacking energy: -371.827 Base-Backbone interact. energy: -1.103 local terms energy: -395.275191 where: bonds (distance) C4'-P energy: -78.136 bonds (distance) P-C4' energy: -74.888 flat angles C4'-P-C4' energy: -98.771 flat angles P-C4'-P energy: -51.856 tors. eta vs tors. theta energy: -91.625 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: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1184.915118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.915118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.918764 (E_RNA) where: Base-Base interactions energy: -839.756 where: short stacking energy: -327.560 Base-Backbone interact. energy: -2.220 local terms energy: -355.942873 where: bonds (distance) C4'-P energy: -78.738 bonds (distance) P-C4' energy: -73.332 flat angles C4'-P-C4' energy: -94.464 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -74.103 Dist. restrs. and SS energy: 13.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1141.561387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.561387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.507422 (E_RNA) where: Base-Base interactions energy: -794.325 where: short stacking energy: -324.166 Base-Backbone interact. energy: -2.384 local terms energy: -352.798368 where: bonds (distance) C4'-P energy: -74.306 bonds (distance) P-C4' energy: -90.184 flat angles C4'-P-C4' energy: -90.471 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -64.314 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1119.661680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.661680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.808347 (E_RNA) where: Base-Base interactions energy: -789.903 where: short stacking energy: -318.291 Base-Backbone interact. energy: -2.585 local terms energy: -343.320403 where: bonds (distance) C4'-P energy: -63.238 bonds (distance) P-C4' energy: -79.835 flat angles C4'-P-C4' energy: -80.852 flat angles P-C4'-P energy: -50.655 tors. eta vs tors. theta energy: -68.740 Dist. restrs. and SS energy: 16.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -982.770190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.770190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.780277 (E_RNA) where: Base-Base interactions energy: -694.038 where: short stacking energy: -275.027 Base-Backbone interact. energy: -1.966 local terms energy: -302.775938 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -77.873 flat angles C4'-P-C4' energy: -82.385 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -64.484 Dist. restrs. and SS energy: 16.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1556.099198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.099198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.001556 (E_RNA) where: Base-Base interactions energy: -1087.139 where: short stacking energy: -416.239 Base-Backbone interact. energy: -3.948 local terms energy: -465.915128 where: bonds (distance) C4'-P energy: -87.834 bonds (distance) P-C4' energy: -91.787 flat angles C4'-P-C4' energy: -106.085 flat angles P-C4'-P energy: -68.912 tors. eta vs tors. theta energy: -111.297 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1474.233988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.233988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.191317 (E_RNA) where: Base-Base interactions energy: -1024.595 where: short stacking energy: -424.271 Base-Backbone interact. energy: -0.673 local terms energy: -449.923868 where: bonds (distance) C4'-P energy: -88.320 bonds (distance) P-C4' energy: -99.635 flat angles C4'-P-C4' energy: -102.237 flat angles P-C4'-P energy: -55.863 tors. eta vs tors. theta energy: -103.869 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1434.876721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.876721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.476143 (E_RNA) where: Base-Base interactions energy: -992.970 where: short stacking energy: -403.160 Base-Backbone interact. energy: -1.958 local terms energy: -440.548252 where: bonds (distance) C4'-P energy: -89.452 bonds (distance) P-C4' energy: -86.190 flat angles C4'-P-C4' energy: -97.964 flat angles P-C4'-P energy: -67.583 tors. eta vs tors. theta energy: -99.359 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1416.344517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.344517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.258243 (E_RNA) where: Base-Base interactions energy: -953.662 where: short stacking energy: -386.610 Base-Backbone interact. energy: -1.480 local terms energy: -465.115939 where: bonds (distance) C4'-P energy: -91.971 bonds (distance) P-C4' energy: -95.224 flat angles C4'-P-C4' energy: -98.636 flat angles P-C4'-P energy: -64.905 tors. eta vs tors. theta energy: -114.380 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1326.405431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.405431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.968905 (E_RNA) where: Base-Base interactions energy: -944.229 where: short stacking energy: -371.438 Base-Backbone interact. energy: -3.645 local terms energy: -385.095126 where: bonds (distance) C4'-P energy: -85.263 bonds (distance) P-C4' energy: -69.250 flat angles C4'-P-C4' energy: -76.139 flat angles P-C4'-P energy: -60.070 tors. eta vs tors. theta energy: -94.373 Dist. restrs. and SS energy: 6.563 (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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1254.207790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.207790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.908843 (E_RNA) where: Base-Base interactions energy: -857.582 where: short stacking energy: -340.438 Base-Backbone interact. energy: -4.214 local terms energy: -404.112278 where: bonds (distance) C4'-P energy: -86.715 bonds (distance) P-C4' energy: -85.023 flat angles C4'-P-C4' energy: -85.264 flat angles P-C4'-P energy: -65.109 tors. eta vs tors. theta energy: -82.002 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: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1226.201413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.201413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.599036 (E_RNA) where: Base-Base interactions energy: -865.676 where: short stacking energy: -352.084 Base-Backbone interact. energy: -0.965 local terms energy: -367.957962 where: bonds (distance) C4'-P energy: -79.735 bonds (distance) P-C4' energy: -70.116 flat angles C4'-P-C4' energy: -83.553 flat angles P-C4'-P energy: -49.408 tors. eta vs tors. theta energy: -85.146 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: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1145.991233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.991233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.980242 (E_RNA) where: Base-Base interactions energy: -815.529 where: short stacking energy: -316.345 Base-Backbone interact. energy: 3.967 local terms energy: -337.418346 where: bonds (distance) C4'-P energy: -63.960 bonds (distance) P-C4' energy: -77.621 flat angles C4'-P-C4' energy: -77.448 flat angles P-C4'-P energy: -47.584 tors. eta vs tors. theta energy: -70.804 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: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1074.667416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.667416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.579821 (E_RNA) where: Base-Base interactions energy: -751.902 where: short stacking energy: -278.977 Base-Backbone interact. energy: -0.965 local terms energy: -327.713004 where: bonds (distance) C4'-P energy: -76.494 bonds (distance) P-C4' energy: -64.513 flat angles C4'-P-C4' energy: -79.791 flat angles P-C4'-P energy: -45.142 tors. eta vs tors. theta energy: -61.773 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -923.885924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.885924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.978298 (E_RNA) where: Base-Base interactions energy: -604.687 where: short stacking energy: -234.618 Base-Backbone interact. energy: -0.425 local terms energy: -344.865749 where: bonds (distance) C4'-P energy: -80.857 bonds (distance) P-C4' energy: -84.618 flat angles C4'-P-C4' energy: -80.313 flat angles P-C4'-P energy: -47.634 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 26.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1544.643921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.643921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.509754 (E_RNA) where: Base-Base interactions energy: -1098.094 where: short stacking energy: -413.771 Base-Backbone interact. energy: -1.908 local terms energy: -445.507860 where: bonds (distance) C4'-P energy: -80.240 bonds (distance) P-C4' energy: -88.938 flat angles C4'-P-C4' energy: -95.284 flat angles P-C4'-P energy: -67.902 tors. eta vs tors. theta energy: -113.143 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1468.011241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.011241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.957059 (E_RNA) where: Base-Base interactions energy: -1037.848 where: short stacking energy: -416.444 Base-Backbone interact. energy: 5.746 local terms energy: -436.855381 where: bonds (distance) C4'-P energy: -87.992 bonds (distance) P-C4' energy: -92.154 flat angles C4'-P-C4' energy: -96.799 flat angles P-C4'-P energy: -57.723 tors. eta vs tors. theta energy: -102.187 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1451.719787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.719787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.216949 (E_RNA) where: Base-Base interactions energy: -1016.306 where: short stacking energy: -385.963 Base-Backbone interact. energy: 1.417 local terms energy: -437.328161 where: bonds (distance) C4'-P energy: -84.566 bonds (distance) P-C4' energy: -87.021 flat angles C4'-P-C4' energy: -98.384 flat angles P-C4'-P energy: -62.935 tors. eta vs tors. theta energy: -104.422 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1403.329696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.329696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.905520 (E_RNA) where: Base-Base interactions energy: -953.936 where: short stacking energy: -390.124 Base-Backbone interact. energy: -4.466 local terms energy: -447.503141 where: bonds (distance) C4'-P energy: -84.944 bonds (distance) P-C4' energy: -97.337 flat angles C4'-P-C4' energy: -95.512 flat angles P-C4'-P energy: -59.078 tors. eta vs tors. theta energy: -110.633 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1332.612580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.612580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.085398 (E_RNA) where: Base-Base interactions energy: -921.249 where: short stacking energy: -383.798 Base-Backbone interact. energy: 2.567 local terms energy: -427.403954 where: bonds (distance) C4'-P energy: -83.936 bonds (distance) P-C4' energy: -94.941 flat angles C4'-P-C4' energy: -93.623 flat angles P-C4'-P energy: -57.532 tors. eta vs tors. theta energy: -97.373 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: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1215.532906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.532906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.761704 (E_RNA) where: Base-Base interactions energy: -851.248 where: short stacking energy: -345.571 Base-Backbone interact. energy: -0.009 local terms energy: -384.504560 where: bonds (distance) C4'-P energy: -85.281 bonds (distance) P-C4' energy: -75.290 flat angles C4'-P-C4' energy: -87.560 flat angles P-C4'-P energy: -51.754 tors. eta vs tors. theta energy: -84.619 Dist. restrs. and SS energy: 20.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1247.524786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.524786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.817218 (E_RNA) where: Base-Base interactions energy: -875.632 where: short stacking energy: -348.269 Base-Backbone interact. energy: -1.285 local terms energy: -378.900163 where: bonds (distance) C4'-P energy: -81.829 bonds (distance) P-C4' energy: -78.091 flat angles C4'-P-C4' energy: -88.650 flat angles P-C4'-P energy: -44.244 tors. eta vs tors. theta energy: -86.086 Dist. restrs. and SS energy: 8.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1124.799111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.799111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.425748 (E_RNA) where: Base-Base interactions energy: -790.418 where: short stacking energy: -321.554 Base-Backbone interact. energy: -1.834 local terms energy: -343.173230 where: bonds (distance) C4'-P energy: -74.080 bonds (distance) P-C4' energy: -60.627 flat angles C4'-P-C4' energy: -77.454 flat angles P-C4'-P energy: -51.889 tors. eta vs tors. theta energy: -79.123 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: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1077.756313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.756313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.781598 (E_RNA) where: Base-Base interactions energy: -730.315 where: short stacking energy: -301.218 Base-Backbone interact. energy: -2.393 local terms energy: -353.073237 where: bonds (distance) C4'-P energy: -65.560 bonds (distance) P-C4' energy: -84.217 flat angles C4'-P-C4' energy: -79.095 flat angles P-C4'-P energy: -53.552 tors. eta vs tors. theta energy: -70.649 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: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -934.664088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.664088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.792191 (E_RNA) where: Base-Base interactions energy: -661.974 where: short stacking energy: -285.710 Base-Backbone interact. energy: -0.380 local terms energy: -294.438328 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -64.734 flat angles C4'-P-C4' energy: -71.556 flat angles P-C4'-P energy: -48.426 tors. eta vs tors. theta energy: -55.550 Dist. restrs. and SS energy: 22.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1549.142530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.142530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.551135 (E_RNA) where: Base-Base interactions energy: -1089.423 where: short stacking energy: -432.632 Base-Backbone interact. energy: -3.774 local terms energy: -456.354270 where: bonds (distance) C4'-P energy: -96.193 bonds (distance) P-C4' energy: -84.590 flat angles C4'-P-C4' energy: -92.670 flat angles P-C4'-P energy: -72.557 tors. eta vs tors. theta energy: -110.344 Dist. restrs. and SS energy: 0.409 (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: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1490.806281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.806281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.183954 (E_RNA) where: Base-Base interactions energy: -1034.827 where: short stacking energy: -412.416 Base-Backbone interact. energy: -1.057 local terms energy: -456.300140 where: bonds (distance) C4'-P energy: -94.027 bonds (distance) P-C4' energy: -88.458 flat angles C4'-P-C4' energy: -104.847 flat angles P-C4'-P energy: -65.489 tors. eta vs tors. theta energy: -103.479 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1440.158742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.158742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.281016 (E_RNA) where: Base-Base interactions energy: -1001.144 where: short stacking energy: -378.835 Base-Backbone interact. energy: 1.297 local terms energy: -441.434198 where: bonds (distance) C4'-P energy: -91.399 bonds (distance) P-C4' energy: -93.380 flat angles C4'-P-C4' energy: -98.159 flat angles P-C4'-P energy: -60.567 tors. eta vs tors. theta energy: -97.929 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1375.251966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.251966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.091092 (E_RNA) where: Base-Base interactions energy: -961.996 where: short stacking energy: -394.704 Base-Backbone interact. energy: -0.997 local terms energy: -416.098705 where: bonds (distance) C4'-P energy: -88.074 bonds (distance) P-C4' energy: -73.939 flat angles C4'-P-C4' energy: -83.287 flat angles P-C4'-P energy: -66.942 tors. eta vs tors. theta energy: -103.856 Dist. restrs. and SS energy: 3.839 (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: 45 Temperature: 1.100000 Total energy: -1385.432339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.432339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.097807 (E_RNA) where: Base-Base interactions energy: -975.270 where: short stacking energy: -378.009 Base-Backbone interact. energy: -0.111 local terms energy: -410.716317 where: bonds (distance) C4'-P energy: -70.962 bonds (distance) P-C4' energy: -98.023 flat angles C4'-P-C4' energy: -89.384 flat angles P-C4'-P energy: -58.849 tors. eta vs tors. theta energy: -93.498 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1282.721321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.721321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.365183 (E_RNA) where: Base-Base interactions energy: -930.729 where: short stacking energy: -368.418 Base-Backbone interact. energy: -0.783 local terms energy: -358.852369 where: bonds (distance) C4'-P energy: -61.191 bonds (distance) P-C4' energy: -80.393 flat angles C4'-P-C4' energy: -74.384 flat angles P-C4'-P energy: -53.226 tors. eta vs tors. theta energy: -89.658 Dist. restrs. and SS energy: 7.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1181.191210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.191210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.239649 (E_RNA) where: Base-Base interactions energy: -833.739 where: short stacking energy: -323.097 Base-Backbone interact. energy: 0.155 local terms energy: -363.656093 where: bonds (distance) C4'-P energy: -72.818 bonds (distance) P-C4' energy: -76.309 flat angles C4'-P-C4' energy: -89.130 flat angles P-C4'-P energy: -46.609 tors. eta vs tors. theta energy: -78.790 Dist. restrs. and SS energy: 16.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1165.589846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.589846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.816606 (E_RNA) where: Base-Base interactions energy: -811.095 where: short stacking energy: -328.488 Base-Backbone interact. energy: 0.522 local terms energy: -363.242784 where: bonds (distance) C4'-P energy: -88.813 bonds (distance) P-C4' energy: -75.773 flat angles C4'-P-C4' energy: -78.432 flat angles P-C4'-P energy: -52.684 tors. eta vs tors. theta energy: -67.541 Dist. restrs. and SS energy: 8.227 (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: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1061.299946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.299946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.675489 (E_RNA) where: Base-Base interactions energy: -737.596 where: short stacking energy: -294.679 Base-Backbone interact. energy: -0.948 local terms energy: -333.131775 where: bonds (distance) C4'-P energy: -60.890 bonds (distance) P-C4' energy: -89.510 flat angles C4'-P-C4' energy: -84.173 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -57.907 Dist. restrs. and SS energy: 10.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -983.480644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.480644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.729130 (E_RNA) where: Base-Base interactions energy: -663.663 where: short stacking energy: -296.260 Base-Backbone interact. energy: -2.909 local terms energy: -337.156524 where: bonds (distance) C4'-P energy: -76.992 bonds (distance) P-C4' energy: -85.344 flat angles C4'-P-C4' energy: -68.091 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -65.906 Dist. restrs. and SS energy: 20.248 (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: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1557.036891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.036891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.227998 (E_RNA) where: Base-Base interactions energy: -1091.985 where: short stacking energy: -417.847 Base-Backbone interact. energy: -0.703 local terms energy: -465.539163 where: bonds (distance) C4'-P energy: -87.406 bonds (distance) P-C4' energy: -100.495 flat angles C4'-P-C4' energy: -100.105 flat angles P-C4'-P energy: -64.232 tors. eta vs tors. theta energy: -113.302 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1488.738190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.738190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.767726 (E_RNA) where: Base-Base interactions energy: -1024.363 where: short stacking energy: -422.404 Base-Backbone interact. energy: -2.967 local terms energy: -462.438057 where: bonds (distance) C4'-P energy: -84.532 bonds (distance) P-C4' energy: -97.538 flat angles C4'-P-C4' energy: -99.058 flat angles P-C4'-P energy: -80.275 tors. eta vs tors. theta energy: -101.035 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1447.285990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.285990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.753802 (E_RNA) where: Base-Base interactions energy: -1023.070 where: short stacking energy: -376.382 Base-Backbone interact. energy: 3.588 local terms energy: -428.272272 where: bonds (distance) C4'-P energy: -86.484 bonds (distance) P-C4' energy: -94.135 flat angles C4'-P-C4' energy: -95.762 flat angles P-C4'-P energy: -55.430 tors. eta vs tors. theta energy: -96.462 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1389.652007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.652007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.218934 (E_RNA) where: Base-Base interactions energy: -975.073 where: short stacking energy: -390.207 Base-Backbone interact. energy: -0.506 local terms energy: -418.639772 where: bonds (distance) C4'-P energy: -84.524 bonds (distance) P-C4' energy: -77.338 flat angles C4'-P-C4' energy: -95.451 flat angles P-C4'-P energy: -53.548 tors. eta vs tors. theta energy: -107.779 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1366.162542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.162542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.706535 (E_RNA) where: Base-Base interactions energy: -955.033 where: short stacking energy: -376.750 Base-Backbone interact. energy: 1.899 local terms energy: -413.572178 where: bonds (distance) C4'-P energy: -69.744 bonds (distance) P-C4' energy: -81.687 flat angles C4'-P-C4' energy: -104.333 flat angles P-C4'-P energy: -54.105 tors. eta vs tors. theta energy: -103.703 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1247.929704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.929704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.581070 (E_RNA) where: Base-Base interactions energy: -881.338 where: short stacking energy: -333.531 Base-Backbone interact. energy: -4.097 local terms energy: -381.146685 where: bonds (distance) C4'-P energy: -85.547 bonds (distance) P-C4' energy: -66.992 flat angles C4'-P-C4' energy: -92.166 flat angles P-C4'-P energy: -51.194 tors. eta vs tors. theta energy: -85.247 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: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1179.680837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.680837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.647333 (E_RNA) where: Base-Base interactions energy: -812.298 where: short stacking energy: -319.202 Base-Backbone interact. energy: -2.326 local terms energy: -373.024234 where: bonds (distance) C4'-P energy: -80.614 bonds (distance) P-C4' energy: -72.263 flat angles C4'-P-C4' energy: -77.373 flat angles P-C4'-P energy: -63.085 tors. eta vs tors. theta energy: -79.689 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: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1153.666065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.666065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.198120 (E_RNA) where: Base-Base interactions energy: -841.789 where: short stacking energy: -333.424 Base-Backbone interact. energy: 0.025 local terms energy: -331.433674 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -78.499 flat angles C4'-P-C4' energy: -76.008 flat angles P-C4'-P energy: -47.377 tors. eta vs tors. theta energy: -73.240 Dist. restrs. and SS energy: 19.532 (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: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1090.186712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.186712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.437422 (E_RNA) where: Base-Base interactions energy: -779.917 where: short stacking energy: -294.349 Base-Backbone interact. energy: 3.281 local terms energy: -326.801027 where: bonds (distance) C4'-P energy: -63.018 bonds (distance) P-C4' energy: -79.863 flat angles C4'-P-C4' energy: -68.732 flat angles P-C4'-P energy: -53.551 tors. eta vs tors. theta energy: -61.637 Dist. restrs. and SS energy: 13.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -987.829165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.829165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.419522 (E_RNA) where: Base-Base interactions energy: -697.680 where: short stacking energy: -286.811 Base-Backbone interact. energy: -3.593 local terms energy: -313.146552 where: bonds (distance) C4'-P energy: -82.843 bonds (distance) P-C4' energy: -57.449 flat angles C4'-P-C4' energy: -74.663 flat angles P-C4'-P energy: -46.937 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 26.590 (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: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1535.881141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.881141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.575973 (E_RNA) where: Base-Base interactions energy: -1065.630 where: short stacking energy: -402.427 Base-Backbone interact. energy: -1.111 local terms energy: -469.834992 where: bonds (distance) C4'-P energy: -88.815 bonds (distance) P-C4' energy: -99.387 flat angles C4'-P-C4' energy: -109.925 flat angles P-C4'-P energy: -60.539 tors. eta vs tors. theta energy: -111.168 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1459.119374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.119374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.830140 (E_RNA) where: Base-Base interactions energy: -1006.880 where: short stacking energy: -401.757 Base-Backbone interact. energy: 0.907 local terms energy: -453.857061 where: bonds (distance) C4'-P energy: -80.326 bonds (distance) P-C4' energy: -93.333 flat angles C4'-P-C4' energy: -98.060 flat angles P-C4'-P energy: -68.350 tors. eta vs tors. theta energy: -113.788 Dist. restrs. and SS energy: 0.711 (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: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1467.130701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.130701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.065225 (E_RNA) where: Base-Base interactions energy: -1021.209 where: short stacking energy: -409.327 Base-Backbone interact. energy: -1.630 local terms energy: -445.226530 where: bonds (distance) C4'-P energy: -82.159 bonds (distance) P-C4' energy: -90.693 flat angles C4'-P-C4' energy: -104.132 flat angles P-C4'-P energy: -56.822 tors. eta vs tors. theta energy: -111.421 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1366.671674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.671674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.960013 (E_RNA) where: Base-Base interactions energy: -946.890 where: short stacking energy: -378.544 Base-Backbone interact. energy: -2.331 local terms energy: -418.739716 where: bonds (distance) C4'-P energy: -71.590 bonds (distance) P-C4' energy: -93.700 flat angles C4'-P-C4' energy: -91.867 flat angles P-C4'-P energy: -56.730 tors. eta vs tors. theta energy: -104.853 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1376.464367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.464367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.565529 (E_RNA) where: Base-Base interactions energy: -971.968 where: short stacking energy: -387.204 Base-Backbone interact. energy: -2.184 local terms energy: -407.413468 where: bonds (distance) C4'-P energy: -77.189 bonds (distance) P-C4' energy: -78.661 flat angles C4'-P-C4' energy: -88.412 flat angles P-C4'-P energy: -67.133 tors. eta vs tors. theta energy: -96.018 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1267.360062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.360062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.440291 (E_RNA) where: Base-Base interactions energy: -886.977 where: short stacking energy: -356.566 Base-Backbone interact. energy: -1.375 local terms energy: -384.087855 where: bonds (distance) C4'-P energy: -80.709 bonds (distance) P-C4' energy: -75.446 flat angles C4'-P-C4' energy: -84.185 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -99.541 Dist. restrs. and SS energy: 5.080 (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: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1163.889921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.889921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.290740 (E_RNA) where: Base-Base interactions energy: -802.322 where: short stacking energy: -312.574 Base-Backbone interact. energy: 2.582 local terms energy: -369.550849 where: bonds (distance) C4'-P energy: -68.492 bonds (distance) P-C4' energy: -83.665 flat angles C4'-P-C4' energy: -87.893 flat angles P-C4'-P energy: -54.657 tors. eta vs tors. theta energy: -74.843 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: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1167.043206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.043206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.138330 (E_RNA) where: Base-Base interactions energy: -826.828 where: short stacking energy: -324.932 Base-Backbone interact. energy: -2.886 local terms energy: -349.425139 where: bonds (distance) C4'-P energy: -62.247 bonds (distance) P-C4' energy: -79.189 flat angles C4'-P-C4' energy: -76.494 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -85.484 Dist. restrs. and SS energy: 12.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1058.418884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.418884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.524261 (E_RNA) where: Base-Base interactions energy: -721.444 where: short stacking energy: -276.273 Base-Backbone interact. energy: -2.443 local terms energy: -343.637411 where: bonds (distance) C4'-P energy: -90.349 bonds (distance) P-C4' energy: -62.809 flat angles C4'-P-C4' energy: -79.938 flat angles P-C4'-P energy: -45.168 tors. eta vs tors. theta energy: -65.373 Dist. restrs. and SS energy: 9.105 (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: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -915.296776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.296776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.145622 (E_RNA) where: Base-Base interactions energy: -606.552 where: short stacking energy: -225.714 Base-Backbone interact. energy: 3.546 local terms energy: -333.139889 where: bonds (distance) C4'-P energy: -83.267 bonds (distance) P-C4' energy: -81.933 flat angles C4'-P-C4' energy: -81.283 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 20.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1570.385467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.385467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.460461 (E_RNA) where: Base-Base interactions energy: -1114.195 where: short stacking energy: -436.608 Base-Backbone interact. energy: -2.081 local terms energy: -455.184336 where: bonds (distance) C4'-P energy: -80.780 bonds (distance) P-C4' energy: -93.314 flat angles C4'-P-C4' energy: -98.552 flat angles P-C4'-P energy: -63.482 tors. eta vs tors. theta energy: -119.056 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: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1473.529847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.529847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.642530 (E_RNA) where: Base-Base interactions energy: -1025.909 where: short stacking energy: -423.789 Base-Backbone interact. energy: 7.514 local terms energy: -456.247571 where: bonds (distance) C4'-P energy: -89.345 bonds (distance) P-C4' energy: -104.158 flat angles C4'-P-C4' energy: -93.844 flat angles P-C4'-P energy: -62.691 tors. eta vs tors. theta energy: -106.209 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1440.101602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.101602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.283439 (E_RNA) where: Base-Base interactions energy: -1021.435 where: short stacking energy: -394.652 Base-Backbone interact. energy: 0.975 local terms energy: -420.822613 where: bonds (distance) C4'-P energy: -87.590 bonds (distance) P-C4' energy: -88.162 flat angles C4'-P-C4' energy: -88.471 flat angles P-C4'-P energy: -63.743 tors. eta vs tors. theta energy: -92.857 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1389.658564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.658564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.754589 (E_RNA) where: Base-Base interactions energy: -969.379 where: short stacking energy: -372.049 Base-Backbone interact. energy: 0.169 local terms energy: -421.544979 where: bonds (distance) C4'-P energy: -89.071 bonds (distance) P-C4' energy: -96.297 flat angles C4'-P-C4' energy: -81.530 flat angles P-C4'-P energy: -51.637 tors. eta vs tors. theta energy: -103.010 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1356.625066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.625066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.017825 (E_RNA) where: Base-Base interactions energy: -956.844 where: short stacking energy: -391.063 Base-Backbone interact. energy: 0.290 local terms energy: -405.463745 where: bonds (distance) C4'-P energy: -85.790 bonds (distance) P-C4' energy: -90.083 flat angles C4'-P-C4' energy: -74.966 flat angles P-C4'-P energy: -59.297 tors. eta vs tors. theta energy: -95.328 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1263.956247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.956247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.241030 (E_RNA) where: Base-Base interactions energy: -876.818 where: short stacking energy: -353.289 Base-Backbone interact. energy: -2.182 local terms energy: -388.240605 where: bonds (distance) C4'-P energy: -69.141 bonds (distance) P-C4' energy: -83.184 flat angles C4'-P-C4' energy: -94.521 flat angles P-C4'-P energy: -49.772 tors. eta vs tors. theta energy: -91.623 Dist. restrs. and SS energy: 3.285 (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: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1177.383612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.383612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.307803 (E_RNA) where: Base-Base interactions energy: -813.122 where: short stacking energy: -307.987 Base-Backbone interact. energy: -1.130 local terms energy: -366.055531 where: bonds (distance) C4'-P energy: -79.455 bonds (distance) P-C4' energy: -84.510 flat angles C4'-P-C4' energy: -82.494 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -78.749 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1143.267986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.267986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.520110 (E_RNA) where: Base-Base interactions energy: -821.315 where: short stacking energy: -326.138 Base-Backbone interact. energy: 5.629 local terms energy: -342.833982 where: bonds (distance) C4'-P energy: -72.813 bonds (distance) P-C4' energy: -70.669 flat angles C4'-P-C4' energy: -82.873 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -85.728 Dist. restrs. and SS energy: 15.252 (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: 48 Temperature: 1.300000 Total energy: -1066.167587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.167587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.914974 (E_RNA) where: Base-Base interactions energy: -720.561 where: short stacking energy: -283.366 Base-Backbone interact. energy: 2.058 local terms energy: -358.411664 where: bonds (distance) C4'-P energy: -91.520 bonds (distance) P-C4' energy: -77.378 flat angles C4'-P-C4' energy: -75.811 flat angles P-C4'-P energy: -50.760 tors. eta vs tors. theta energy: -62.943 Dist. restrs. and SS energy: 10.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -940.118604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.118604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.478859 (E_RNA) where: Base-Base interactions energy: -648.838 where: short stacking energy: -281.491 Base-Backbone interact. energy: 3.947 local terms energy: -322.587820 where: bonds (distance) C4'-P energy: -78.073 bonds (distance) P-C4' energy: -76.736 flat angles C4'-P-C4' energy: -74.496 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: 27.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1550.743211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.743211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.160022 (E_RNA) where: Base-Base interactions energy: -1092.762 where: short stacking energy: -418.488 Base-Backbone interact. energy: -2.966 local terms energy: -455.432497 where: bonds (distance) C4'-P energy: -92.523 bonds (distance) P-C4' energy: -88.978 flat angles C4'-P-C4' energy: -103.649 flat angles P-C4'-P energy: -61.486 tors. eta vs tors. theta energy: -108.797 Dist. restrs. and SS energy: 0.417 (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: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1471.232846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.232846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.990400 (E_RNA) where: Base-Base interactions energy: -1022.660 where: short stacking energy: -395.434 Base-Backbone interact. energy: -1.278 local terms energy: -448.052702 where: bonds (distance) C4'-P energy: -93.070 bonds (distance) P-C4' energy: -89.826 flat angles C4'-P-C4' energy: -85.486 flat angles P-C4'-P energy: -69.942 tors. eta vs tors. theta energy: -109.728 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1455.829892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.829892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.672714 (E_RNA) where: Base-Base interactions energy: -997.359 where: short stacking energy: -407.908 Base-Backbone interact. energy: -0.837 local terms energy: -458.476619 where: bonds (distance) C4'-P energy: -91.610 bonds (distance) P-C4' energy: -86.448 flat angles C4'-P-C4' energy: -105.764 flat angles P-C4'-P energy: -63.031 tors. eta vs tors. theta energy: -111.623 Dist. restrs. and SS energy: 0.843 (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: 49 Temperature: 1.050000 Total energy: -1382.307081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.307081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.000128 (E_RNA) where: Base-Base interactions energy: -960.646 where: short stacking energy: -389.790 Base-Backbone interact. energy: -3.376 local terms energy: -418.978512 where: bonds (distance) C4'-P energy: -90.633 bonds (distance) P-C4' energy: -74.933 flat angles C4'-P-C4' energy: -95.109 flat angles P-C4'-P energy: -54.139 tors. eta vs tors. theta energy: -104.164 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1352.215318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.215318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.995897 (E_RNA) where: Base-Base interactions energy: -945.966 where: short stacking energy: -372.635 Base-Backbone interact. energy: 3.660 local terms energy: -414.690230 where: bonds (distance) C4'-P energy: -79.884 bonds (distance) P-C4' energy: -86.310 flat angles C4'-P-C4' energy: -95.627 flat angles P-C4'-P energy: -52.791 tors. eta vs tors. theta energy: -100.078 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1244.762920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.762920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.964433 (E_RNA) where: Base-Base interactions energy: -861.305 where: short stacking energy: -322.325 Base-Backbone interact. energy: 1.599 local terms energy: -388.258367 where: bonds (distance) C4'-P energy: -86.927 bonds (distance) P-C4' energy: -84.397 flat angles C4'-P-C4' energy: -75.259 flat angles P-C4'-P energy: -50.921 tors. eta vs tors. theta energy: -90.754 Dist. restrs. and SS energy: 3.202 (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: 49 Temperature: 1.200000 Total energy: -1175.451913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.451913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.252776 (E_RNA) where: Base-Base interactions energy: -823.861 where: short stacking energy: -307.821 Base-Backbone interact. energy: -1.866 local terms energy: -355.526090 where: bonds (distance) C4'-P energy: -68.893 bonds (distance) P-C4' energy: -80.347 flat angles C4'-P-C4' energy: -72.304 flat angles P-C4'-P energy: -56.475 tors. eta vs tors. theta energy: -77.508 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: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1178.682329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.682329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.003978 (E_RNA) where: Base-Base interactions energy: -814.509 where: short stacking energy: -326.568 Base-Backbone interact. energy: 0.566 local terms energy: -383.061259 where: bonds (distance) C4'-P energy: -82.500 bonds (distance) P-C4' energy: -83.594 flat angles C4'-P-C4' energy: -82.225 flat angles P-C4'-P energy: -56.065 tors. eta vs tors. theta energy: -78.677 Dist. restrs. and SS energy: 18.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1013.662655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.662655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.356962 (E_RNA) where: Base-Base interactions energy: -685.560 where: short stacking energy: -278.397 Base-Backbone interact. energy: -2.936 local terms energy: -333.861502 where: bonds (distance) C4'-P energy: -71.876 bonds (distance) P-C4' energy: -86.611 flat angles C4'-P-C4' energy: -63.398 flat angles P-C4'-P energy: -61.510 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 8.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -968.509618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.509618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.708800 (E_RNA) where: Base-Base interactions energy: -676.408 where: short stacking energy: -290.306 Base-Backbone interact. energy: 3.181 local terms energy: -312.481687 where: bonds (distance) C4'-P energy: -63.515 bonds (distance) P-C4' energy: -70.661 flat angles C4'-P-C4' energy: -72.438 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -72.457 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: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1564.751706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.751706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.612909 (E_RNA) where: Base-Base interactions energy: -1107.361 where: short stacking energy: -422.901 Base-Backbone interact. energy: -1.605 local terms energy: -456.647413 where: bonds (distance) C4'-P energy: -84.026 bonds (distance) P-C4' energy: -88.476 flat angles C4'-P-C4' energy: -98.080 flat angles P-C4'-P energy: -63.461 tors. eta vs tors. theta energy: -122.604 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1478.524064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.524064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.587016 (E_RNA) where: Base-Base interactions energy: -1022.311 where: short stacking energy: -395.121 Base-Backbone interact. energy: -1.526 local terms energy: -455.750096 where: bonds (distance) C4'-P energy: -91.619 bonds (distance) P-C4' energy: -94.955 flat angles C4'-P-C4' energy: -103.619 flat angles P-C4'-P energy: -64.425 tors. eta vs tors. theta energy: -101.132 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1434.665509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.665509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.856356 (E_RNA) where: Base-Base interactions energy: -989.989 where: short stacking energy: -398.449 Base-Backbone interact. energy: -3.250 local terms energy: -442.618166 where: bonds (distance) C4'-P energy: -80.952 bonds (distance) P-C4' energy: -87.318 flat angles C4'-P-C4' energy: -101.537 flat angles P-C4'-P energy: -66.790 tors. eta vs tors. theta energy: -106.022 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1452.254667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.254667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.343204 (E_RNA) where: Base-Base interactions energy: -990.329 where: short stacking energy: -403.991 Base-Backbone interact. energy: -1.266 local terms energy: -461.748232 where: bonds (distance) C4'-P energy: -95.444 bonds (distance) P-C4' energy: -89.434 flat angles C4'-P-C4' energy: -100.669 flat angles P-C4'-P energy: -60.395 tors. eta vs tors. theta energy: -115.806 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1324.446212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.446212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.790965 (E_RNA) where: Base-Base interactions energy: -934.254 where: short stacking energy: -366.967 Base-Backbone interact. energy: -1.578 local terms energy: -394.958978 where: bonds (distance) C4'-P energy: -79.761 bonds (distance) P-C4' energy: -80.779 flat angles C4'-P-C4' energy: -79.383 flat angles P-C4'-P energy: -55.142 tors. eta vs tors. theta energy: -99.893 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: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1260.079057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.079057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.655895 (E_RNA) where: Base-Base interactions energy: -887.757 where: short stacking energy: -341.235 Base-Backbone interact. energy: 1.551 local terms energy: -378.449725 where: bonds (distance) C4'-P energy: -86.163 bonds (distance) P-C4' energy: -77.747 flat angles C4'-P-C4' energy: -83.933 flat angles P-C4'-P energy: -51.080 tors. eta vs tors. theta energy: -79.527 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1177.702795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.702795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.311700 (E_RNA) where: Base-Base interactions energy: -831.505 where: short stacking energy: -327.063 Base-Backbone interact. energy: 6.859 local terms energy: -358.665401 where: bonds (distance) C4'-P energy: -75.024 bonds (distance) P-C4' energy: -92.018 flat angles C4'-P-C4' energy: -73.879 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -78.004 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1161.103293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.103293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.835246 (E_RNA) where: Base-Base interactions energy: -825.425 where: short stacking energy: -325.351 Base-Backbone interact. energy: 5.820 local terms energy: -365.230450 where: bonds (distance) C4'-P energy: -69.097 bonds (distance) P-C4' energy: -81.633 flat angles C4'-P-C4' energy: -81.452 flat angles P-C4'-P energy: -49.826 tors. eta vs tors. theta energy: -83.223 Dist. restrs. and SS energy: 23.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1083.666660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.666660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.183513 (E_RNA) where: Base-Base interactions energy: -734.953 where: short stacking energy: -286.754 Base-Backbone interact. energy: -0.646 local terms energy: -356.584317 where: bonds (distance) C4'-P energy: -77.173 bonds (distance) P-C4' energy: -75.583 flat angles C4'-P-C4' energy: -98.702 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -64.725 Dist. restrs. and SS energy: 8.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -938.386785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.386785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.868402 (E_RNA) where: Base-Base interactions energy: -647.309 where: short stacking energy: -246.590 Base-Backbone interact. energy: 3.014 local terms energy: -309.572729 where: bonds (distance) C4'-P energy: -61.690 bonds (distance) P-C4' energy: -77.895 flat angles C4'-P-C4' energy: -82.436 flat angles P-C4'-P energy: -46.307 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 15.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1554.867760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.867760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.233100 (E_RNA) where: Base-Base interactions energy: -1101.702 where: short stacking energy: -444.271 Base-Backbone interact. energy: -1.750 local terms energy: -451.781204 where: bonds (distance) C4'-P energy: -92.629 bonds (distance) P-C4' energy: -79.048 flat angles C4'-P-C4' energy: -94.804 flat angles P-C4'-P energy: -70.848 tors. eta vs tors. theta energy: -114.452 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1485.513684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.513684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.737032 (E_RNA) where: Base-Base interactions energy: -1033.000 where: short stacking energy: -402.913 Base-Backbone interact. energy: -2.501 local terms energy: -451.236205 where: bonds (distance) C4'-P energy: -82.590 bonds (distance) P-C4' energy: -98.215 flat angles C4'-P-C4' energy: -99.427 flat angles P-C4'-P energy: -62.616 tors. eta vs tors. theta energy: -108.389 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1444.144482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.144482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.393486 (E_RNA) where: Base-Base interactions energy: -1035.803 where: short stacking energy: -407.311 Base-Backbone interact. energy: 1.307 local terms energy: -410.897701 where: bonds (distance) C4'-P energy: -78.725 bonds (distance) P-C4' energy: -84.469 flat angles C4'-P-C4' energy: -93.036 flat angles P-C4'-P energy: -48.385 tors. eta vs tors. theta energy: -106.283 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1392.158845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.158845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.114799 (E_RNA) where: Base-Base interactions energy: -981.618 where: short stacking energy: -373.008 Base-Backbone interact. energy: 0.980 local terms energy: -412.476523 where: bonds (distance) C4'-P energy: -86.955 bonds (distance) P-C4' energy: -83.137 flat angles C4'-P-C4' energy: -90.325 flat angles P-C4'-P energy: -54.679 tors. eta vs tors. theta energy: -97.379 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1351.299069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.299069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.798307 (E_RNA) where: Base-Base interactions energy: -958.708 where: short stacking energy: -376.444 Base-Backbone interact. energy: 0.122 local terms energy: -397.212334 where: bonds (distance) C4'-P energy: -67.437 bonds (distance) P-C4' energy: -79.382 flat angles C4'-P-C4' energy: -96.833 flat angles P-C4'-P energy: -53.406 tors. eta vs tors. theta energy: -100.155 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1293.597401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.597401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.365135 (E_RNA) where: Base-Base interactions energy: -899.141 where: short stacking energy: -365.511 Base-Backbone interact. energy: 3.396 local terms energy: -400.619379 where: bonds (distance) C4'-P energy: -73.792 bonds (distance) P-C4' energy: -92.763 flat angles C4'-P-C4' energy: -90.336 flat angles P-C4'-P energy: -53.687 tors. eta vs tors. theta energy: -90.042 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1192.028412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.028412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.989746 (E_RNA) where: Base-Base interactions energy: -830.603 where: short stacking energy: -335.349 Base-Backbone interact. energy: -0.719 local terms energy: -368.667788 where: bonds (distance) C4'-P energy: -73.383 bonds (distance) P-C4' energy: -77.214 flat angles C4'-P-C4' energy: -76.893 flat angles P-C4'-P energy: -59.605 tors. eta vs tors. theta energy: -81.573 Dist. restrs. and SS energy: 7.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1162.518590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.518590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.658166 (E_RNA) where: Base-Base interactions energy: -836.989 where: short stacking energy: -315.365 Base-Backbone interact. energy: 1.229 local terms energy: -339.898201 where: bonds (distance) C4'-P energy: -78.141 bonds (distance) P-C4' energy: -66.054 flat angles C4'-P-C4' energy: -72.976 flat angles P-C4'-P energy: -47.240 tors. eta vs tors. theta energy: -75.487 Dist. restrs. and SS energy: 13.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1081.642069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.642069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.382919 (E_RNA) where: Base-Base interactions energy: -766.993 where: short stacking energy: -289.792 Base-Backbone interact. energy: -2.175 local terms energy: -323.214488 where: bonds (distance) C4'-P energy: -73.065 bonds (distance) P-C4' energy: -68.716 flat angles C4'-P-C4' energy: -83.326 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -58.167 Dist. restrs. and SS energy: 10.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -971.143487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.143487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.478042 (E_RNA) where: Base-Base interactions energy: -675.515 where: short stacking energy: -280.186 Base-Backbone interact. energy: -3.097 local terms energy: -313.865716 where: bonds (distance) C4'-P energy: -70.157 bonds (distance) P-C4' energy: -92.853 flat angles C4'-P-C4' energy: -71.278 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 21.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1558.899148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.899148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.080168 (E_RNA) where: Base-Base interactions energy: -1105.636 where: short stacking energy: -420.612 Base-Backbone interact. energy: -0.527 local terms energy: -453.917096 where: bonds (distance) C4'-P energy: -90.444 bonds (distance) P-C4' energy: -91.476 flat angles C4'-P-C4' energy: -92.016 flat angles P-C4'-P energy: -72.623 tors. eta vs tors. theta energy: -107.358 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1515.877277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.877277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.129291 (E_RNA) where: Base-Base interactions energy: -1059.544 where: short stacking energy: -424.426 Base-Backbone interact. energy: -2.359 local terms energy: -455.225992 where: bonds (distance) C4'-P energy: -89.528 bonds (distance) P-C4' energy: -88.149 flat angles C4'-P-C4' energy: -101.590 flat angles P-C4'-P energy: -69.499 tors. eta vs tors. theta energy: -106.460 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1440.823460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.823460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.187321 (E_RNA) where: Base-Base interactions energy: -994.120 where: short stacking energy: -393.898 Base-Backbone interact. energy: -0.810 local terms energy: -447.257100 where: bonds (distance) C4'-P energy: -97.231 bonds (distance) P-C4' energy: -90.694 flat angles C4'-P-C4' energy: -97.695 flat angles P-C4'-P energy: -63.911 tors. eta vs tors. theta energy: -97.726 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1401.620301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.620301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.821483 (E_RNA) where: Base-Base interactions energy: -977.795 where: short stacking energy: -387.420 Base-Backbone interact. energy: -2.237 local terms energy: -422.789211 where: bonds (distance) C4'-P energy: -76.784 bonds (distance) P-C4' energy: -81.288 flat angles C4'-P-C4' energy: -97.746 flat angles P-C4'-P energy: -61.926 tors. eta vs tors. theta energy: -105.045 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: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1317.620684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.620684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.469286 (E_RNA) where: Base-Base interactions energy: -928.172 where: short stacking energy: -357.745 Base-Backbone interact. energy: -2.316 local terms energy: -388.981482 where: bonds (distance) C4'-P energy: -72.106 bonds (distance) P-C4' energy: -80.913 flat angles C4'-P-C4' energy: -88.303 flat angles P-C4'-P energy: -56.938 tors. eta vs tors. theta energy: -90.721 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1290.541956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.541956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.107579 (E_RNA) where: Base-Base interactions energy: -911.015 where: short stacking energy: -365.564 Base-Backbone interact. energy: 0.974 local terms energy: -394.067057 where: bonds (distance) C4'-P energy: -69.055 bonds (distance) P-C4' energy: -86.574 flat angles C4'-P-C4' energy: -77.792 flat angles P-C4'-P energy: -56.706 tors. eta vs tors. theta energy: -103.940 Dist. restrs. and SS energy: 13.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1197.424518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.424518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.231054 (E_RNA) where: Base-Base interactions energy: -826.473 where: short stacking energy: -318.991 Base-Backbone interact. energy: -1.567 local terms energy: -386.191185 where: bonds (distance) C4'-P energy: -85.146 bonds (distance) P-C4' energy: -68.076 flat angles C4'-P-C4' energy: -88.891 flat angles P-C4'-P energy: -60.967 tors. eta vs tors. theta energy: -83.113 Dist. restrs. and SS energy: 16.807 (S_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: 52 Temperature: 1.250000 Total energy: -1158.567288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.567288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.991479 (E_RNA) where: Base-Base interactions energy: -807.358 where: short stacking energy: -349.188 Base-Backbone interact. energy: 0.246 local terms energy: -357.879562 where: bonds (distance) C4'-P energy: -82.879 bonds (distance) P-C4' energy: -72.318 flat angles C4'-P-C4' energy: -80.213 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -84.157 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1063.207660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.207660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.726398 (E_RNA) where: Base-Base interactions energy: -751.698 where: short stacking energy: -291.921 Base-Backbone interact. energy: -1.300 local terms energy: -325.728371 where: bonds (distance) C4'-P energy: -78.703 bonds (distance) P-C4' energy: -73.450 flat angles C4'-P-C4' energy: -80.965 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -54.963 Dist. restrs. and SS energy: 15.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -991.833564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.833564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.111293 (E_RNA) where: Base-Base interactions energy: -682.024 where: short stacking energy: -277.324 Base-Backbone interact. energy: 10.112 local terms energy: -339.199526 where: bonds (distance) C4'-P energy: -82.362 bonds (distance) P-C4' energy: -74.342 flat angles C4'-P-C4' energy: -84.686 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -60.686 Dist. restrs. and SS energy: 19.278 (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: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1571.010993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.010993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.265610 (E_RNA) where: Base-Base interactions energy: -1095.044 where: short stacking energy: -423.101 Base-Backbone interact. energy: -1.171 local terms energy: -475.050686 where: bonds (distance) C4'-P energy: -93.175 bonds (distance) P-C4' energy: -99.475 flat angles C4'-P-C4' energy: -106.204 flat angles P-C4'-P energy: -63.266 tors. eta vs tors. theta energy: -112.931 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1470.684414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.684414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.778327 (E_RNA) where: Base-Base interactions energy: -1033.309 where: short stacking energy: -423.298 Base-Backbone interact. energy: -2.758 local terms energy: -435.711190 where: bonds (distance) C4'-P energy: -80.315 bonds (distance) P-C4' energy: -95.669 flat angles C4'-P-C4' energy: -91.997 flat angles P-C4'-P energy: -58.612 tors. eta vs tors. theta energy: -109.118 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1430.471997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.471997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.306059 (E_RNA) where: Base-Base interactions energy: -1012.431 where: short stacking energy: -395.130 Base-Backbone interact. energy: 1.099 local terms energy: -419.973595 where: bonds (distance) C4'-P energy: -83.914 bonds (distance) P-C4' energy: -76.260 flat angles C4'-P-C4' energy: -87.259 flat angles P-C4'-P energy: -67.863 tors. eta vs tors. theta energy: -104.677 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1378.579886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.579886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.392284 (E_RNA) where: Base-Base interactions energy: -954.654 where: short stacking energy: -387.995 Base-Backbone interact. energy: -1.158 local terms energy: -424.580354 where: bonds (distance) C4'-P energy: -86.751 bonds (distance) P-C4' energy: -84.755 flat angles C4'-P-C4' energy: -91.343 flat angles P-C4'-P energy: -55.983 tors. eta vs tors. theta energy: -105.749 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1335.144640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.144640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.602532 (E_RNA) where: Base-Base interactions energy: -920.274 where: short stacking energy: -348.745 Base-Backbone interact. energy: -1.855 local terms energy: -414.472999 where: bonds (distance) C4'-P energy: -85.420 bonds (distance) P-C4' energy: -88.318 flat angles C4'-P-C4' energy: -91.825 flat angles P-C4'-P energy: -51.895 tors. eta vs tors. theta energy: -97.015 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1274.159822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.159822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.142197 (E_RNA) where: Base-Base interactions energy: -896.872 where: short stacking energy: -342.652 Base-Backbone interact. energy: -1.204 local terms energy: -384.065942 where: bonds (distance) C4'-P energy: -77.768 bonds (distance) P-C4' energy: -72.718 flat angles C4'-P-C4' energy: -90.776 flat angles P-C4'-P energy: -56.694 tors. eta vs tors. theta energy: -86.110 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1172.903797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.903797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.988905 (E_RNA) where: Base-Base interactions energy: -829.667 where: short stacking energy: -331.469 Base-Backbone interact. energy: -3.447 local terms energy: -356.875154 where: bonds (distance) C4'-P energy: -67.887 bonds (distance) P-C4' energy: -80.602 flat angles C4'-P-C4' energy: -75.973 flat angles P-C4'-P energy: -47.467 tors. eta vs tors. theta energy: -84.945 Dist. restrs. and SS energy: 17.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1136.782794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.782794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.055784 (E_RNA) where: Base-Base interactions energy: -780.716 where: short stacking energy: -323.595 Base-Backbone interact. energy: -4.325 local terms energy: -359.014940 where: bonds (distance) C4'-P energy: -81.082 bonds (distance) P-C4' energy: -66.237 flat angles C4'-P-C4' energy: -83.140 flat angles P-C4'-P energy: -55.453 tors. eta vs tors. theta energy: -73.103 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1106.195838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.195838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.755066 (E_RNA) where: Base-Base interactions energy: -764.356 where: short stacking energy: -304.771 Base-Backbone interact. energy: 0.300 local terms energy: -357.698621 where: bonds (distance) C4'-P energy: -69.598 bonds (distance) P-C4' energy: -86.730 flat angles C4'-P-C4' energy: -77.124 flat angles P-C4'-P energy: -53.077 tors. eta vs tors. theta energy: -71.170 Dist. restrs. and SS energy: 15.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -973.582393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.582393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.880168 (E_RNA) where: Base-Base interactions energy: -660.706 where: short stacking energy: -257.970 Base-Backbone interact. energy: -0.937 local terms energy: -325.236696 where: bonds (distance) C4'-P energy: -56.843 bonds (distance) P-C4' energy: -75.416 flat angles C4'-P-C4' energy: -81.632 flat angles P-C4'-P energy: -53.887 tors. eta vs tors. theta energy: -57.459 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: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1572.796382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.796382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.371038 (E_RNA) where: Base-Base interactions energy: -1097.310 where: short stacking energy: -432.240 Base-Backbone interact. energy: -1.623 local terms energy: -474.437993 where: bonds (distance) C4'-P energy: -94.499 bonds (distance) P-C4' energy: -90.843 flat angles C4'-P-C4' energy: -98.890 flat angles P-C4'-P energy: -74.389 tors. eta vs tors. theta energy: -115.817 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1468.640841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.640841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.000235 (E_RNA) where: Base-Base interactions energy: -1004.522 where: short stacking energy: -408.678 Base-Backbone interact. energy: -0.432 local terms energy: -465.046531 where: bonds (distance) C4'-P energy: -89.242 bonds (distance) P-C4' energy: -97.276 flat angles C4'-P-C4' energy: -99.531 flat angles P-C4'-P energy: -71.457 tors. eta vs tors. theta energy: -107.539 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1446.828413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.828413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.706018 (E_RNA) where: Base-Base interactions energy: -997.259 where: short stacking energy: -382.251 Base-Backbone interact. energy: -1.129 local terms energy: -449.318014 where: bonds (distance) C4'-P energy: -85.958 bonds (distance) P-C4' energy: -90.124 flat angles C4'-P-C4' energy: -96.847 flat angles P-C4'-P energy: -66.484 tors. eta vs tors. theta energy: -109.906 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: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1434.523389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.523389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.793801 (E_RNA) where: Base-Base interactions energy: -989.187 where: short stacking energy: -401.955 Base-Backbone interact. energy: -1.722 local terms energy: -445.885002 where: bonds (distance) C4'-P energy: -83.387 bonds (distance) P-C4' energy: -91.610 flat angles C4'-P-C4' energy: -102.618 flat angles P-C4'-P energy: -63.634 tors. eta vs tors. theta energy: -104.636 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1318.792503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.792503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.366361 (E_RNA) where: Base-Base interactions energy: -926.064 where: short stacking energy: -380.283 Base-Backbone interact. energy: -0.276 local terms energy: -396.026104 where: bonds (distance) C4'-P energy: -78.683 bonds (distance) P-C4' energy: -81.126 flat angles C4'-P-C4' energy: -74.784 flat angles P-C4'-P energy: -70.682 tors. eta vs tors. theta energy: -90.752 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1293.150539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.150539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.923218 (E_RNA) where: Base-Base interactions energy: -894.644 where: short stacking energy: -356.216 Base-Backbone interact. energy: -1.793 local terms energy: -401.486139 where: bonds (distance) C4'-P energy: -82.299 bonds (distance) P-C4' energy: -76.110 flat angles C4'-P-C4' energy: -98.291 flat angles P-C4'-P energy: -54.570 tors. eta vs tors. theta energy: -90.216 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1213.566389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.566389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.444357 (E_RNA) where: Base-Base interactions energy: -834.220 where: short stacking energy: -329.539 Base-Backbone interact. energy: -0.921 local terms energy: -385.303357 where: bonds (distance) C4'-P energy: -85.175 bonds (distance) P-C4' energy: -76.962 flat angles C4'-P-C4' energy: -86.468 flat angles P-C4'-P energy: -48.245 tors. eta vs tors. theta energy: -88.454 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1143.535599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.535599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.378827 (E_RNA) where: Base-Base interactions energy: -796.329 where: short stacking energy: -308.519 Base-Backbone interact. energy: -2.379 local terms energy: -359.670458 where: bonds (distance) C4'-P energy: -73.336 bonds (distance) P-C4' energy: -64.187 flat angles C4'-P-C4' energy: -85.314 flat angles P-C4'-P energy: -52.514 tors. eta vs tors. theta energy: -84.318 Dist. restrs. and SS energy: 14.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1117.414210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.414210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.168590 (E_RNA) where: Base-Base interactions energy: -755.877 where: short stacking energy: -299.193 Base-Backbone interact. energy: 1.501 local terms energy: -372.792484 where: bonds (distance) C4'-P energy: -89.487 bonds (distance) P-C4' energy: -79.134 flat angles C4'-P-C4' energy: -83.155 flat angles P-C4'-P energy: -55.264 tors. eta vs tors. theta energy: -65.753 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -945.979950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.979950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.332746 (E_RNA) where: Base-Base interactions energy: -673.430 where: short stacking energy: -245.393 Base-Backbone interact. energy: 0.574 local terms energy: -286.476752 where: bonds (distance) C4'-P energy: -57.513 bonds (distance) P-C4' energy: -66.047 flat angles C4'-P-C4' energy: -73.836 flat angles P-C4'-P energy: -49.120 tors. eta vs tors. theta energy: -39.960 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: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1549.307334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.307334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.851858 (E_RNA) where: Base-Base interactions energy: -1070.316 where: short stacking energy: -413.503 Base-Backbone interact. energy: -3.065 local terms energy: -476.471135 where: bonds (distance) C4'-P energy: -93.356 bonds (distance) P-C4' energy: -86.495 flat angles C4'-P-C4' energy: -114.552 flat angles P-C4'-P energy: -68.377 tors. eta vs tors. theta energy: -113.691 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1486.192915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.192915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.801218 (E_RNA) where: Base-Base interactions energy: -1021.627 where: short stacking energy: -398.091 Base-Backbone interact. energy: -4.521 local terms energy: -462.653445 where: bonds (distance) C4'-P energy: -93.683 bonds (distance) P-C4' energy: -96.954 flat angles C4'-P-C4' energy: -99.793 flat angles P-C4'-P energy: -70.754 tors. eta vs tors. theta energy: -101.470 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1436.870032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.870032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.093558 (E_RNA) where: Base-Base interactions energy: -1004.433 where: short stacking energy: -405.910 Base-Backbone interact. energy: -0.081 local terms energy: -433.579855 where: bonds (distance) C4'-P energy: -82.793 bonds (distance) P-C4' energy: -88.822 flat angles C4'-P-C4' energy: -94.916 flat angles P-C4'-P energy: -62.317 tors. eta vs tors. theta energy: -104.731 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: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1442.066023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.066023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.191674 (E_RNA) where: Base-Base interactions energy: -998.664 where: short stacking energy: -407.114 Base-Backbone interact. energy: -1.369 local terms energy: -443.159019 where: bonds (distance) C4'-P energy: -93.774 bonds (distance) P-C4' energy: -85.931 flat angles C4'-P-C4' energy: -107.443 flat angles P-C4'-P energy: -46.802 tors. eta vs tors. theta energy: -109.209 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1295.487910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.487910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.811754 (E_RNA) where: Base-Base interactions energy: -904.900 where: short stacking energy: -359.055 Base-Backbone interact. energy: -0.470 local terms energy: -392.441480 where: bonds (distance) C4'-P energy: -75.534 bonds (distance) P-C4' energy: -83.814 flat angles C4'-P-C4' energy: -85.428 flat angles P-C4'-P energy: -56.616 tors. eta vs tors. theta energy: -91.050 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1285.896701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.896701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.388101 (E_RNA) where: Base-Base interactions energy: -898.135 where: short stacking energy: -374.607 Base-Backbone interact. energy: 2.915 local terms energy: -396.168417 where: bonds (distance) C4'-P energy: -73.156 bonds (distance) P-C4' energy: -82.724 flat angles C4'-P-C4' energy: -81.114 flat angles P-C4'-P energy: -61.137 tors. eta vs tors. theta energy: -98.037 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1221.541507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.541507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.556273 (E_RNA) where: Base-Base interactions energy: -851.346 where: short stacking energy: -332.773 Base-Backbone interact. energy: 1.486 local terms energy: -376.695736 where: bonds (distance) C4'-P energy: -79.291 bonds (distance) P-C4' energy: -84.217 flat angles C4'-P-C4' energy: -81.287 flat angles P-C4'-P energy: -43.423 tors. eta vs tors. theta energy: -88.478 Dist. restrs. and SS energy: 5.015 (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: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1111.152695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.152695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.858515 (E_RNA) where: Base-Base interactions energy: -771.652 where: short stacking energy: -304.227 Base-Backbone interact. energy: 4.671 local terms energy: -352.877288 where: bonds (distance) C4'-P energy: -64.840 bonds (distance) P-C4' energy: -82.541 flat angles C4'-P-C4' energy: -83.235 flat angles P-C4'-P energy: -56.800 tors. eta vs tors. theta energy: -65.462 Dist. restrs. and SS energy: 8.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1102.254078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.254078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.243769 (E_RNA) where: Base-Base interactions energy: -755.011 where: short stacking energy: -285.039 Base-Backbone interact. energy: -1.987 local terms energy: -363.245375 where: bonds (distance) C4'-P energy: -64.485 bonds (distance) P-C4' energy: -92.239 flat angles C4'-P-C4' energy: -91.971 flat angles P-C4'-P energy: -45.195 tors. eta vs tors. theta energy: -69.355 Dist. restrs. and SS energy: 17.990 (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: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -949.035515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.035515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.303448 (E_RNA) where: Base-Base interactions energy: -654.831 where: short stacking energy: -256.948 Base-Backbone interact. energy: -1.068 local terms energy: -307.404681 where: bonds (distance) C4'-P energy: -64.341 bonds (distance) P-C4' energy: -81.179 flat angles C4'-P-C4' energy: -76.276 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 14.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1552.608914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.608914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.320926 (E_RNA) where: Base-Base interactions energy: -1092.436 where: short stacking energy: -438.776 Base-Backbone interact. energy: -0.586 local terms energy: -460.299040 where: bonds (distance) C4'-P energy: -76.128 bonds (distance) P-C4' energy: -92.554 flat angles C4'-P-C4' energy: -110.411 flat angles P-C4'-P energy: -63.387 tors. eta vs tors. theta energy: -117.820 Dist. restrs. and SS energy: 0.712 (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: 56 Temperature: 0.950000 Total energy: -1483.654962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.654962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.780424 (E_RNA) where: Base-Base interactions energy: -1022.990 where: short stacking energy: -413.471 Base-Backbone interact. energy: -3.797 local terms energy: -459.994316 where: bonds (distance) C4'-P energy: -86.036 bonds (distance) P-C4' energy: -96.425 flat angles C4'-P-C4' energy: -99.934 flat angles P-C4'-P energy: -64.668 tors. eta vs tors. theta energy: -112.931 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1446.344675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.344675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.807275 (E_RNA) where: Base-Base interactions energy: -1003.816 where: short stacking energy: -396.452 Base-Backbone interact. energy: -0.225 local terms energy: -443.767107 where: bonds (distance) C4'-P energy: -76.531 bonds (distance) P-C4' energy: -86.507 flat angles C4'-P-C4' energy: -98.747 flat angles P-C4'-P energy: -74.379 tors. eta vs tors. theta energy: -107.604 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1397.632526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.632526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.718894 (E_RNA) where: Base-Base interactions energy: -969.392 where: short stacking energy: -397.018 Base-Backbone interact. energy: -3.896 local terms energy: -425.430360 where: bonds (distance) C4'-P energy: -71.524 bonds (distance) P-C4' energy: -81.365 flat angles C4'-P-C4' energy: -96.473 flat angles P-C4'-P energy: -65.328 tors. eta vs tors. theta energy: -110.740 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1323.047408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.047408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.072388 (E_RNA) where: Base-Base interactions energy: -929.018 where: short stacking energy: -371.163 Base-Backbone interact. energy: -1.446 local terms energy: -398.608559 where: bonds (distance) C4'-P energy: -79.631 bonds (distance) P-C4' energy: -80.423 flat angles C4'-P-C4' energy: -93.578 flat angles P-C4'-P energy: -57.170 tors. eta vs tors. theta energy: -87.807 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1281.351589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.351589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.422476 (E_RNA) where: Base-Base interactions energy: -877.387 where: short stacking energy: -343.322 Base-Backbone interact. energy: 3.985 local terms energy: -413.020602 where: bonds (distance) C4'-P energy: -82.438 bonds (distance) P-C4' energy: -81.914 flat angles C4'-P-C4' energy: -92.697 flat angles P-C4'-P energy: -61.028 tors. eta vs tors. theta energy: -94.944 Dist. restrs. and SS energy: 5.071 (S_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: 56 Temperature: 1.200000 Total energy: -1212.406900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.406900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.911339 (E_RNA) where: Base-Base interactions energy: -818.717 where: short stacking energy: -332.381 Base-Backbone interact. energy: -2.248 local terms energy: -399.946467 where: bonds (distance) C4'-P energy: -78.087 bonds (distance) P-C4' energy: -87.313 flat angles C4'-P-C4' energy: -93.570 flat angles P-C4'-P energy: -56.583 tors. eta vs tors. theta energy: -84.394 Dist. restrs. and SS energy: 8.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1129.035205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.035205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.211843 (E_RNA) where: Base-Base interactions energy: -771.785 where: short stacking energy: -298.140 Base-Backbone interact. energy: -4.136 local terms energy: -360.290784 where: bonds (distance) C4'-P energy: -88.440 bonds (distance) P-C4' energy: -74.319 flat angles C4'-P-C4' energy: -88.191 flat angles P-C4'-P energy: -52.006 tors. eta vs tors. theta energy: -57.334 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1051.444881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.444881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.938618 (E_RNA) where: Base-Base interactions energy: -750.717 where: short stacking energy: -287.453 Base-Backbone interact. energy: -2.767 local terms energy: -311.455013 where: bonds (distance) C4'-P energy: -79.199 bonds (distance) P-C4' energy: -78.501 flat angles C4'-P-C4' energy: -70.967 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -61.961 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: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1014.187322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.187322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.408175 (E_RNA) where: Base-Base interactions energy: -705.161 where: short stacking energy: -275.711 Base-Backbone interact. energy: -0.473 local terms energy: -320.774030 where: bonds (distance) C4'-P energy: -80.068 bonds (distance) P-C4' energy: -79.323 flat angles C4'-P-C4' energy: -72.672 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 12.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1533.737698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.737698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.783347 (E_RNA) where: Base-Base interactions energy: -1083.600 where: short stacking energy: -423.742 Base-Backbone interact. energy: -2.263 local terms energy: -448.921054 where: bonds (distance) C4'-P energy: -83.183 bonds (distance) P-C4' energy: -82.821 flat angles C4'-P-C4' energy: -104.251 flat angles P-C4'-P energy: -62.176 tors. eta vs tors. theta energy: -116.490 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1489.291128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.291128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.113080 (E_RNA) where: Base-Base interactions energy: -1053.130 where: short stacking energy: -423.297 Base-Backbone interact. energy: -3.862 local terms energy: -433.121255 where: bonds (distance) C4'-P energy: -91.276 bonds (distance) P-C4' energy: -85.909 flat angles C4'-P-C4' energy: -92.996 flat angles P-C4'-P energy: -57.797 tors. eta vs tors. theta energy: -105.142 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1452.965201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.965201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.997154 (E_RNA) where: Base-Base interactions energy: -1008.373 where: short stacking energy: -403.332 Base-Backbone interact. energy: -2.757 local terms energy: -443.867433 where: bonds (distance) C4'-P energy: -88.625 bonds (distance) P-C4' energy: -91.299 flat angles C4'-P-C4' energy: -102.815 flat angles P-C4'-P energy: -51.862 tors. eta vs tors. theta energy: -109.267 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1401.118108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.118108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.675979 (E_RNA) where: Base-Base interactions energy: -1003.570 where: short stacking energy: -386.152 Base-Backbone interact. energy: -0.053 local terms energy: -398.053557 where: bonds (distance) C4'-P energy: -73.479 bonds (distance) P-C4' energy: -73.436 flat angles C4'-P-C4' energy: -92.631 flat angles P-C4'-P energy: -56.789 tors. eta vs tors. theta energy: -101.719 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1315.089552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.089552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.692783 (E_RNA) where: Base-Base interactions energy: -918.428 where: short stacking energy: -348.345 Base-Backbone interact. energy: 2.225 local terms energy: -401.490689 where: bonds (distance) C4'-P energy: -80.160 bonds (distance) P-C4' energy: -78.137 flat angles C4'-P-C4' energy: -100.844 flat angles P-C4'-P energy: -54.023 tors. eta vs tors. theta energy: -88.327 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1272.593778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.593778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.997809 (E_RNA) where: Base-Base interactions energy: -874.118 where: short stacking energy: -351.586 Base-Backbone interact. energy: -0.427 local terms energy: -400.452904 where: bonds (distance) C4'-P energy: -72.707 bonds (distance) P-C4' energy: -92.717 flat angles C4'-P-C4' energy: -83.980 flat angles P-C4'-P energy: -62.397 tors. eta vs tors. theta energy: -88.652 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: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1231.231006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.231006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.356772 (E_RNA) where: Base-Base interactions energy: -856.544 where: short stacking energy: -343.451 Base-Backbone interact. energy: 2.203 local terms energy: -383.015716 where: bonds (distance) C4'-P energy: -70.753 bonds (distance) P-C4' energy: -77.342 flat angles C4'-P-C4' energy: -91.397 flat angles P-C4'-P energy: -58.737 tors. eta vs tors. theta energy: -84.787 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1108.334731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.334731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.472920 (E_RNA) where: Base-Base interactions energy: -775.418 where: short stacking energy: -291.170 Base-Backbone interact. energy: 4.227 local terms energy: -347.281453 where: bonds (distance) C4'-P energy: -77.162 bonds (distance) P-C4' energy: -68.909 flat angles C4'-P-C4' energy: -84.778 flat angles P-C4'-P energy: -56.958 tors. eta vs tors. theta energy: -59.474 Dist. restrs. and SS energy: 10.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1019.562112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.562112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.026818 (E_RNA) where: Base-Base interactions energy: -747.074 where: short stacking energy: -282.297 Base-Backbone interact. energy: 8.884 local terms energy: -295.836541 where: bonds (distance) C4'-P energy: -68.333 bonds (distance) P-C4' energy: -63.978 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -48.043 tors. eta vs tors. theta energy: -56.027 Dist. restrs. and SS energy: 14.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -975.174642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.174642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.525692 (E_RNA) where: Base-Base interactions energy: -655.403 where: short stacking energy: -254.861 Base-Backbone interact. energy: 0.157 local terms energy: -332.280235 where: bonds (distance) C4'-P energy: -82.716 bonds (distance) P-C4' energy: -80.918 flat angles C4'-P-C4' energy: -80.623 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 12.351 (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: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1570.201647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.201647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.574604 (E_RNA) where: Base-Base interactions energy: -1093.970 where: short stacking energy: -426.683 Base-Backbone interact. energy: -3.338 local terms energy: -473.266038 where: bonds (distance) C4'-P energy: -84.856 bonds (distance) P-C4' energy: -89.179 flat angles C4'-P-C4' energy: -104.601 flat angles P-C4'-P energy: -70.246 tors. eta vs tors. theta energy: -124.384 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1514.270909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.270909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.078512 (E_RNA) where: Base-Base interactions energy: -1046.383 where: short stacking energy: -395.295 Base-Backbone interact. energy: -4.012 local terms energy: -464.683616 where: bonds (distance) C4'-P energy: -84.719 bonds (distance) P-C4' energy: -92.491 flat angles C4'-P-C4' energy: -107.804 flat angles P-C4'-P energy: -75.272 tors. eta vs tors. theta energy: -104.397 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1476.150829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.150829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.750194 (E_RNA) where: Base-Base interactions energy: -1037.723 where: short stacking energy: -425.083 Base-Backbone interact. energy: 0.293 local terms energy: -439.319807 where: bonds (distance) C4'-P energy: -83.396 bonds (distance) P-C4' energy: -79.493 flat angles C4'-P-C4' energy: -107.411 flat angles P-C4'-P energy: -59.012 tors. eta vs tors. theta energy: -110.009 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1432.550880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.550880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.216858 (E_RNA) where: Base-Base interactions energy: -1001.354 where: short stacking energy: -405.182 Base-Backbone interact. energy: -0.920 local terms energy: -432.942139 where: bonds (distance) C4'-P energy: -94.351 bonds (distance) P-C4' energy: -78.338 flat angles C4'-P-C4' energy: -95.936 flat angles P-C4'-P energy: -53.237 tors. eta vs tors. theta energy: -111.081 Dist. restrs. and SS energy: 2.666 (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: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1344.871844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.871844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.704116 (E_RNA) where: Base-Base interactions energy: -942.900 where: short stacking energy: -380.702 Base-Backbone interact. energy: 0.689 local terms energy: -405.492801 where: bonds (distance) C4'-P energy: -75.207 bonds (distance) P-C4' energy: -93.555 flat angles C4'-P-C4' energy: -85.657 flat angles P-C4'-P energy: -62.616 tors. eta vs tors. theta energy: -88.458 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1292.989547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.989547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.147268 (E_RNA) where: Base-Base interactions energy: -911.962 where: short stacking energy: -355.901 Base-Backbone interact. energy: 0.019 local terms energy: -384.204005 where: bonds (distance) C4'-P energy: -83.825 bonds (distance) P-C4' energy: -60.777 flat angles C4'-P-C4' energy: -86.743 flat angles P-C4'-P energy: -63.394 tors. eta vs tors. theta energy: -89.465 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1211.984108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.984108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.164494 (E_RNA) where: Base-Base interactions energy: -844.902 where: short stacking energy: -334.145 Base-Backbone interact. energy: 0.682 local terms energy: -372.943839 where: bonds (distance) C4'-P energy: -67.247 bonds (distance) P-C4' energy: -76.701 flat angles C4'-P-C4' energy: -83.000 flat angles P-C4'-P energy: -59.489 tors. eta vs tors. theta energy: -86.507 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: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1128.653212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.653212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.571326 (E_RNA) where: Base-Base interactions energy: -775.524 where: short stacking energy: -309.024 Base-Backbone interact. energy: 1.052 local terms energy: -363.099397 where: bonds (distance) C4'-P energy: -76.829 bonds (distance) P-C4' energy: -86.703 flat angles C4'-P-C4' energy: -70.306 flat angles P-C4'-P energy: -53.232 tors. eta vs tors. theta energy: -76.030 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1009.302049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.302049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.170895 (E_RNA) where: Base-Base interactions energy: -669.388 where: short stacking energy: -255.409 Base-Backbone interact. energy: 0.226 local terms energy: -357.008311 where: bonds (distance) C4'-P energy: -74.968 bonds (distance) P-C4' energy: -85.994 flat angles C4'-P-C4' energy: -92.106 flat angles P-C4'-P energy: -48.013 tors. eta vs tors. theta energy: -55.927 Dist. restrs. and SS energy: 16.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -934.445519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.445519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.225063 (E_RNA) where: Base-Base interactions energy: -641.952 where: short stacking energy: -246.325 Base-Backbone interact. energy: 5.867 local terms energy: -306.139904 where: bonds (distance) C4'-P energy: -65.215 bonds (distance) P-C4' energy: -67.878 flat angles C4'-P-C4' energy: -73.190 flat angles P-C4'-P energy: -50.350 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 7.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1563.812062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.812062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.609605 (E_RNA) where: Base-Base interactions energy: -1086.113 where: short stacking energy: -432.256 Base-Backbone interact. energy: -2.779 local terms energy: -475.718506 where: bonds (distance) C4'-P energy: -97.388 bonds (distance) P-C4' energy: -96.690 flat angles C4'-P-C4' energy: -94.832 flat angles P-C4'-P energy: -68.380 tors. eta vs tors. theta energy: -118.429 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1523.110050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.110050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.909343 (E_RNA) where: Base-Base interactions energy: -1069.315 where: short stacking energy: -419.043 Base-Backbone interact. energy: -2.099 local terms energy: -452.495753 where: bonds (distance) C4'-P energy: -85.859 bonds (distance) P-C4' energy: -97.950 flat angles C4'-P-C4' energy: -95.541 flat angles P-C4'-P energy: -66.004 tors. eta vs tors. theta energy: -107.142 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: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1478.396661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.396661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.516785 (E_RNA) where: Base-Base interactions energy: -1039.928 where: short stacking energy: -412.225 Base-Backbone interact. energy: -0.742 local terms energy: -438.846664 where: bonds (distance) C4'-P energy: -84.973 bonds (distance) P-C4' energy: -82.416 flat angles C4'-P-C4' energy: -95.783 flat angles P-C4'-P energy: -67.000 tors. eta vs tors. theta energy: -108.675 Dist. restrs. and SS energy: 1.120 (S_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: 59 Temperature: 1.050000 Total energy: -1440.674974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.674974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.808229 (E_RNA) where: Base-Base interactions energy: -1009.613 where: short stacking energy: -409.419 Base-Backbone interact. energy: 1.171 local terms energy: -435.366347 where: bonds (distance) C4'-P energy: -89.497 bonds (distance) P-C4' energy: -92.717 flat angles C4'-P-C4' energy: -89.880 flat angles P-C4'-P energy: -53.319 tors. eta vs tors. theta energy: -109.953 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: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1357.709786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.709786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.430461 (E_RNA) where: Base-Base interactions energy: -976.078 where: short stacking energy: -399.221 Base-Backbone interact. energy: 2.718 local terms energy: -387.070516 where: bonds (distance) C4'-P energy: -64.800 bonds (distance) P-C4' energy: -82.393 flat angles C4'-P-C4' energy: -80.799 flat angles P-C4'-P energy: -57.938 tors. eta vs tors. theta energy: -101.140 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: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1257.313034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.313034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.014537 (E_RNA) where: Base-Base interactions energy: -892.169 where: short stacking energy: -353.612 Base-Backbone interact. energy: -0.750 local terms energy: -368.095251 where: bonds (distance) C4'-P energy: -60.842 bonds (distance) P-C4' energy: -76.103 flat angles C4'-P-C4' energy: -87.832 flat angles P-C4'-P energy: -55.000 tors. eta vs tors. theta energy: -88.318 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: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1271.391612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.391612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.132038 (E_RNA) where: Base-Base interactions energy: -904.205 where: short stacking energy: -351.013 Base-Backbone interact. energy: 4.187 local terms energy: -373.113613 where: bonds (distance) C4'-P energy: -70.054 bonds (distance) P-C4' energy: -69.721 flat angles C4'-P-C4' energy: -82.930 flat angles P-C4'-P energy: -59.838 tors. eta vs tors. theta energy: -90.571 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1189.193224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.193224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.682146 (E_RNA) where: Base-Base interactions energy: -834.124 where: short stacking energy: -302.064 Base-Backbone interact. energy: -3.354 local terms energy: -360.204148 where: bonds (distance) C4'-P energy: -64.053 bonds (distance) P-C4' energy: -89.370 flat angles C4'-P-C4' energy: -77.428 flat angles P-C4'-P energy: -58.281 tors. eta vs tors. theta energy: -71.073 Dist. restrs. and SS energy: 8.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1047.763059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.763059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.372396 (E_RNA) where: Base-Base interactions energy: -726.417 where: short stacking energy: -302.097 Base-Backbone interact. energy: -0.001 local terms energy: -336.954552 where: bonds (distance) C4'-P energy: -73.178 bonds (distance) P-C4' energy: -70.282 flat angles C4'-P-C4' energy: -79.615 flat angles P-C4'-P energy: -50.015 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: 15.609 (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: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -981.095139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.095139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.905596 (E_RNA) where: Base-Base interactions energy: -695.671 where: short stacking energy: -286.334 Base-Backbone interact. energy: -0.641 local terms energy: -300.592873 where: bonds (distance) C4'-P energy: -58.384 bonds (distance) P-C4' energy: -73.911 flat angles C4'-P-C4' energy: -62.182 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -68.272 Dist. restrs. and SS energy: 15.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1545.750600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.750600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.958834 (E_RNA) where: Base-Base interactions energy: -1068.648 where: short stacking energy: -427.493 Base-Backbone interact. energy: -1.186 local terms energy: -477.125242 where: bonds (distance) C4'-P energy: -99.799 bonds (distance) P-C4' energy: -89.745 flat angles C4'-P-C4' energy: -102.256 flat angles P-C4'-P energy: -67.429 tors. eta vs tors. theta energy: -117.896 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1492.523163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.523163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.847076 (E_RNA) where: Base-Base interactions energy: -1047.318 where: short stacking energy: -408.623 Base-Backbone interact. energy: 1.223 local terms energy: -447.751124 where: bonds (distance) C4'-P energy: -91.096 bonds (distance) P-C4' energy: -89.043 flat angles C4'-P-C4' energy: -92.867 flat angles P-C4'-P energy: -59.443 tors. eta vs tors. theta energy: -115.303 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1435.600748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.600748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.108769 (E_RNA) where: Base-Base interactions energy: -1020.371 where: short stacking energy: -390.453 Base-Backbone interact. energy: 1.829 local terms energy: -419.567191 where: bonds (distance) C4'-P energy: -88.190 bonds (distance) P-C4' energy: -80.482 flat angles C4'-P-C4' energy: -90.214 flat angles P-C4'-P energy: -55.057 tors. eta vs tors. theta energy: -105.625 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1436.015412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.015412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.963962 (E_RNA) where: Base-Base interactions energy: -1008.058 where: short stacking energy: -396.302 Base-Backbone interact. energy: -1.619 local terms energy: -427.287109 where: bonds (distance) C4'-P energy: -82.981 bonds (distance) P-C4' energy: -81.290 flat angles C4'-P-C4' energy: -98.263 flat angles P-C4'-P energy: -53.740 tors. eta vs tors. theta energy: -111.013 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1297.638284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.638284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.194474 (E_RNA) where: Base-Base interactions energy: -903.801 where: short stacking energy: -356.979 Base-Backbone interact. energy: -1.784 local terms energy: -401.609091 where: bonds (distance) C4'-P energy: -77.926 bonds (distance) P-C4' energy: -76.710 flat angles C4'-P-C4' energy: -84.509 flat angles P-C4'-P energy: -69.817 tors. eta vs tors. theta energy: -92.647 Dist. restrs. and SS energy: 9.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1278.157716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.157716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.585611 (E_RNA) where: Base-Base interactions energy: -870.808 where: short stacking energy: -361.011 Base-Backbone interact. energy: 3.007 local terms energy: -417.785194 where: bonds (distance) C4'-P energy: -78.585 bonds (distance) P-C4' energy: -93.576 flat angles C4'-P-C4' energy: -86.919 flat angles P-C4'-P energy: -65.651 tors. eta vs tors. theta energy: -93.054 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: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1278.872484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.872484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.326225 (E_RNA) where: Base-Base interactions energy: -897.945 where: short stacking energy: -341.753 Base-Backbone interact. energy: 0.222 local terms energy: -384.602915 where: bonds (distance) C4'-P energy: -71.714 bonds (distance) P-C4' energy: -91.154 flat angles C4'-P-C4' energy: -83.808 flat angles P-C4'-P energy: -53.706 tors. eta vs tors. theta energy: -84.222 Dist. restrs. and SS energy: 3.454 (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: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1184.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.835555 (E_RNA) where: Base-Base interactions energy: -853.385 where: short stacking energy: -341.871 Base-Backbone interact. energy: -1.088 local terms energy: -338.361611 where: bonds (distance) C4'-P energy: -64.695 bonds (distance) P-C4' energy: -68.234 flat angles C4'-P-C4' energy: -82.964 flat angles P-C4'-P energy: -42.825 tors. eta vs tors. theta energy: -79.644 Dist. restrs. and SS energy: 8.321 (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: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1077.344449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.344449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.548502 (E_RNA) where: Base-Base interactions energy: -762.617 where: short stacking energy: -315.924 Base-Backbone interact. energy: -2.667 local terms energy: -325.264425 where: bonds (distance) C4'-P energy: -65.646 bonds (distance) P-C4' energy: -71.867 flat angles C4'-P-C4' energy: -73.457 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -79.686 Dist. restrs. and SS energy: 13.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -966.944057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.944057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.540644 (E_RNA) where: Base-Base interactions energy: -690.657 where: short stacking energy: -259.346 Base-Backbone interact. energy: 1.365 local terms energy: -300.248221 where: bonds (distance) C4'-P energy: -62.169 bonds (distance) P-C4' energy: -87.311 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 22.597 (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: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1584.745402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.745402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.400156 (E_RNA) where: Base-Base interactions energy: -1105.966 where: short stacking energy: -442.090 Base-Backbone interact. energy: 4.595 local terms energy: -484.028869 where: bonds (distance) C4'-P energy: -90.239 bonds (distance) P-C4' energy: -89.512 flat angles C4'-P-C4' energy: -106.793 flat angles P-C4'-P energy: -75.189 tors. eta vs tors. theta energy: -122.295 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1519.961300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.961300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.912417 (E_RNA) where: Base-Base interactions energy: -1084.333 where: short stacking energy: -418.059 Base-Backbone interact. energy: -2.609 local terms energy: -433.969749 where: bonds (distance) C4'-P energy: -94.018 bonds (distance) P-C4' energy: -70.784 flat angles C4'-P-C4' energy: -97.410 flat angles P-C4'-P energy: -56.610 tors. eta vs tors. theta energy: -115.148 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1444.653674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.653674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.459091 (E_RNA) where: Base-Base interactions energy: -1031.189 where: short stacking energy: -394.355 Base-Backbone interact. energy: 1.551 local terms energy: -416.821991 where: bonds (distance) C4'-P energy: -82.273 bonds (distance) P-C4' energy: -79.008 flat angles C4'-P-C4' energy: -93.048 flat angles P-C4'-P energy: -54.828 tors. eta vs tors. theta energy: -107.665 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1404.608022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.608022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.540660 (E_RNA) where: Base-Base interactions energy: -984.201 where: short stacking energy: -389.784 Base-Backbone interact. energy: -1.149 local terms energy: -420.190305 where: bonds (distance) C4'-P energy: -79.412 bonds (distance) P-C4' energy: -90.132 flat angles C4'-P-C4' energy: -88.494 flat angles P-C4'-P energy: -58.826 tors. eta vs tors. theta energy: -103.327 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1328.257870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.257870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.747724 (E_RNA) where: Base-Base interactions energy: -908.182 where: short stacking energy: -342.829 Base-Backbone interact. energy: -1.568 local terms energy: -421.998103 where: bonds (distance) C4'-P energy: -93.957 bonds (distance) P-C4' energy: -69.911 flat angles C4'-P-C4' energy: -104.722 flat angles P-C4'-P energy: -65.827 tors. eta vs tors. theta energy: -87.581 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1299.479456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.479456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.220870 (E_RNA) where: Base-Base interactions energy: -905.668 where: short stacking energy: -361.035 Base-Backbone interact. energy: 3.041 local terms energy: -402.593933 where: bonds (distance) C4'-P energy: -81.716 bonds (distance) P-C4' energy: -89.495 flat angles C4'-P-C4' energy: -81.489 flat angles P-C4'-P energy: -60.813 tors. eta vs tors. theta energy: -89.081 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1252.591013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.591013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.127658 (E_RNA) where: Base-Base interactions energy: -858.392 where: short stacking energy: -331.224 Base-Backbone interact. energy: 0.740 local terms energy: -402.476031 where: bonds (distance) C4'-P energy: -79.872 bonds (distance) P-C4' energy: -90.010 flat angles C4'-P-C4' energy: -96.461 flat angles P-C4'-P energy: -50.183 tors. eta vs tors. theta energy: -85.950 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: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1235.500567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.500567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.827902 (E_RNA) where: Base-Base interactions energy: -865.119 where: short stacking energy: -347.500 Base-Backbone interact. energy: -2.512 local terms energy: -374.197067 where: bonds (distance) C4'-P energy: -76.061 bonds (distance) P-C4' energy: -80.741 flat angles C4'-P-C4' energy: -72.093 flat angles P-C4'-P energy: -53.914 tors. eta vs tors. theta energy: -91.388 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1056.674512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.674512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.434693 (E_RNA) where: Base-Base interactions energy: -753.513 where: short stacking energy: -318.702 Base-Backbone interact. energy: 0.350 local terms energy: -318.271892 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -73.200 flat angles C4'-P-C4' energy: -81.004 flat angles P-C4'-P energy: -48.373 tors. eta vs tors. theta energy: -67.700 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: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -950.038784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.038784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.396639 (E_RNA) where: Base-Base interactions energy: -672.505 where: short stacking energy: -285.295 Base-Backbone interact. energy: -1.275 local terms energy: -305.616698 where: bonds (distance) C4'-P energy: -76.411 bonds (distance) P-C4' energy: -70.579 flat angles C4'-P-C4' energy: -66.027 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 29.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1565.852290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.852290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.471832 (E_RNA) where: Base-Base interactions energy: -1101.483 where: short stacking energy: -416.115 Base-Backbone interact. energy: -0.614 local terms energy: -464.375540 where: bonds (distance) C4'-P energy: -92.216 bonds (distance) P-C4' energy: -97.224 flat angles C4'-P-C4' energy: -105.223 flat angles P-C4'-P energy: -60.751 tors. eta vs tors. theta energy: -108.961 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1544.580258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.580258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.628835 (E_RNA) where: Base-Base interactions energy: -1066.101 where: short stacking energy: -424.205 Base-Backbone interact. energy: -1.945 local terms energy: -477.583059 where: bonds (distance) C4'-P energy: -95.343 bonds (distance) P-C4' energy: -93.530 flat angles C4'-P-C4' energy: -100.173 flat angles P-C4'-P energy: -74.238 tors. eta vs tors. theta energy: -114.300 Dist. restrs. and SS energy: 1.049 (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: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1445.373054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.373054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.475050 (E_RNA) where: Base-Base interactions energy: -1021.794 where: short stacking energy: -383.344 Base-Backbone interact. energy: -3.076 local terms energy: -422.604829 where: bonds (distance) C4'-P energy: -90.417 bonds (distance) P-C4' energy: -89.886 flat angles C4'-P-C4' energy: -84.988 flat angles P-C4'-P energy: -54.382 tors. eta vs tors. theta energy: -102.931 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1398.522335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.522335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.347752 (E_RNA) where: Base-Base interactions energy: -954.742 where: short stacking energy: -380.434 Base-Backbone interact. energy: -1.579 local terms energy: -443.027013 where: bonds (distance) C4'-P energy: -80.221 bonds (distance) P-C4' energy: -95.225 flat angles C4'-P-C4' energy: -103.698 flat angles P-C4'-P energy: -58.485 tors. eta vs tors. theta energy: -105.399 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1333.992084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.992084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.049600 (E_RNA) where: Base-Base interactions energy: -926.345 where: short stacking energy: -368.111 Base-Backbone interact. energy: -1.502 local terms energy: -408.202385 where: bonds (distance) C4'-P energy: -90.196 bonds (distance) P-C4' energy: -83.050 flat angles C4'-P-C4' energy: -90.875 flat angles P-C4'-P energy: -62.146 tors. eta vs tors. theta energy: -81.936 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1287.276638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.276638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.988999 (E_RNA) where: Base-Base interactions energy: -876.926 where: short stacking energy: -347.847 Base-Backbone interact. energy: 1.567 local terms energy: -416.630435 where: bonds (distance) C4'-P energy: -88.324 bonds (distance) P-C4' energy: -72.228 flat angles C4'-P-C4' energy: -95.570 flat angles P-C4'-P energy: -68.727 tors. eta vs tors. theta energy: -91.782 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1222.025574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.025574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.950536 (E_RNA) where: Base-Base interactions energy: -873.958 where: short stacking energy: -347.290 Base-Backbone interact. energy: -3.389 local terms energy: -348.603048 where: bonds (distance) C4'-P energy: -60.475 bonds (distance) P-C4' energy: -82.301 flat angles C4'-P-C4' energy: -85.692 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -84.462 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: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1253.113115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.113115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.861584 (E_RNA) where: Base-Base interactions energy: -868.022 where: short stacking energy: -357.748 Base-Backbone interact. energy: -1.966 local terms energy: -386.873452 where: bonds (distance) C4'-P energy: -82.481 bonds (distance) P-C4' energy: -80.893 flat angles C4'-P-C4' energy: -95.727 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -88.647 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1127.405387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.405387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.367486 (E_RNA) where: Base-Base interactions energy: -786.993 where: short stacking energy: -290.721 Base-Backbone interact. energy: 0.129 local terms energy: -347.502833 where: bonds (distance) C4'-P energy: -77.198 bonds (distance) P-C4' energy: -75.802 flat angles C4'-P-C4' energy: -73.209 flat angles P-C4'-P energy: -55.452 tors. eta vs tors. theta energy: -65.842 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -989.473707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.473707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.572067 (E_RNA) where: Base-Base interactions energy: -675.936 where: short stacking energy: -280.903 Base-Backbone interact. energy: 2.527 local terms energy: -335.163578 where: bonds (distance) C4'-P energy: -66.217 bonds (distance) P-C4' energy: -79.776 flat angles C4'-P-C4' energy: -74.597 flat angles P-C4'-P energy: -52.726 tors. eta vs tors. theta energy: -61.848 Dist. restrs. and SS energy: 19.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1573.041793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.041793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.472896 (E_RNA) where: Base-Base interactions energy: -1106.346 where: short stacking energy: -437.058 Base-Backbone interact. energy: 1.005 local terms energy: -468.132313 where: bonds (distance) C4'-P energy: -99.329 bonds (distance) P-C4' energy: -89.702 flat angles C4'-P-C4' energy: -96.036 flat angles P-C4'-P energy: -67.948 tors. eta vs tors. theta energy: -115.117 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1472.972910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.972910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.609913 (E_RNA) where: Base-Base interactions energy: -1033.196 where: short stacking energy: -404.839 Base-Backbone interact. energy: -2.395 local terms energy: -442.019310 where: bonds (distance) C4'-P energy: -95.467 bonds (distance) P-C4' energy: -90.811 flat angles C4'-P-C4' energy: -98.378 flat angles P-C4'-P energy: -65.254 tors. eta vs tors. theta energy: -92.109 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1484.883938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.883938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.889455 (E_RNA) where: Base-Base interactions energy: -1034.458 where: short stacking energy: -403.959 Base-Backbone interact. energy: -3.002 local terms energy: -448.430071 where: bonds (distance) C4'-P energy: -82.244 bonds (distance) P-C4' energy: -98.657 flat angles C4'-P-C4' energy: -100.340 flat angles P-C4'-P energy: -58.423 tors. eta vs tors. theta energy: -108.766 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1372.385232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.385232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.041913 (E_RNA) where: Base-Base interactions energy: -947.418 where: short stacking energy: -364.102 Base-Backbone interact. energy: -0.178 local terms energy: -425.445952 where: bonds (distance) C4'-P energy: -79.352 bonds (distance) P-C4' energy: -91.214 flat angles C4'-P-C4' energy: -100.021 flat angles P-C4'-P energy: -56.093 tors. eta vs tors. theta energy: -98.768 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1327.147879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.147879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.912026 (E_RNA) where: Base-Base interactions energy: -918.020 where: short stacking energy: -362.755 Base-Backbone interact. energy: -2.401 local terms energy: -408.490929 where: bonds (distance) C4'-P energy: -77.185 bonds (distance) P-C4' energy: -84.188 flat angles C4'-P-C4' energy: -87.904 flat angles P-C4'-P energy: -67.451 tors. eta vs tors. theta energy: -91.763 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: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1294.057205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.057205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.689161 (E_RNA) where: Base-Base interactions energy: -898.492 where: short stacking energy: -359.296 Base-Backbone interact. energy: -0.964 local terms energy: -398.233469 where: bonds (distance) C4'-P energy: -88.956 bonds (distance) P-C4' energy: -80.142 flat angles C4'-P-C4' energy: -87.576 flat angles P-C4'-P energy: -56.216 tors. eta vs tors. theta energy: -85.344 Dist. restrs. and SS energy: 3.632 (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: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1229.809294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.809294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.399499 (E_RNA) where: Base-Base interactions energy: -867.121 where: short stacking energy: -344.025 Base-Backbone interact. energy: -0.632 local terms energy: -369.646251 where: bonds (distance) C4'-P energy: -75.385 bonds (distance) P-C4' energy: -72.500 flat angles C4'-P-C4' energy: -83.190 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -93.135 Dist. restrs. and SS energy: 7.590 (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: 63 Temperature: 1.250000 Total energy: -1234.272097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.272097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.112692 (E_RNA) where: Base-Base interactions energy: -841.800 where: short stacking energy: -328.671 Base-Backbone interact. energy: -0.346 local terms energy: -395.967193 where: bonds (distance) C4'-P energy: -82.297 bonds (distance) P-C4' energy: -89.488 flat angles C4'-P-C4' energy: -79.867 flat angles P-C4'-P energy: -55.521 tors. eta vs tors. theta energy: -88.794 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: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1150.483986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.483986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.702061 (E_RNA) where: Base-Base interactions energy: -773.142 where: short stacking energy: -311.634 Base-Backbone interact. energy: -1.652 local terms energy: -381.908463 where: bonds (distance) C4'-P energy: -81.736 bonds (distance) P-C4' energy: -84.480 flat angles C4'-P-C4' energy: -87.550 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -87.649 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: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -996.834813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.834813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.914297 (E_RNA) where: Base-Base interactions energy: -675.992 where: short stacking energy: -276.768 Base-Backbone interact. energy: -0.924 local terms energy: -335.998830 where: bonds (distance) C4'-P energy: -79.252 bonds (distance) P-C4' energy: -73.051 flat angles C4'-P-C4' energy: -82.121 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -59.682 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: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1571.093654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.093654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.979101 (E_RNA) where: Base-Base interactions energy: -1092.772 where: short stacking energy: -438.429 Base-Backbone interact. energy: 0.611 local terms energy: -479.818040 where: bonds (distance) C4'-P energy: -89.422 bonds (distance) P-C4' energy: -90.062 flat angles C4'-P-C4' energy: -109.523 flat angles P-C4'-P energy: -67.189 tors. eta vs tors. theta energy: -123.622 Dist. restrs. and SS energy: 0.885 (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: 64 Temperature: 0.950000 Total energy: -1471.302377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.302377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.492687 (E_RNA) where: Base-Base interactions energy: -1054.790 where: short stacking energy: -385.957 Base-Backbone interact. energy: -3.848 local terms energy: -413.854720 where: bonds (distance) C4'-P energy: -66.418 bonds (distance) P-C4' energy: -92.805 flat angles C4'-P-C4' energy: -94.407 flat angles P-C4'-P energy: -69.744 tors. eta vs tors. theta energy: -90.481 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1484.901370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.901370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.390869 (E_RNA) where: Base-Base interactions energy: -1059.710 where: short stacking energy: -404.292 Base-Backbone interact. energy: -0.808 local terms energy: -425.872267 where: bonds (distance) C4'-P energy: -75.939 bonds (distance) P-C4' energy: -97.234 flat angles C4'-P-C4' energy: -95.370 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -107.130 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1416.271850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.271850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.813629 (E_RNA) where: Base-Base interactions energy: -986.720 where: short stacking energy: -407.815 Base-Backbone interact. energy: 5.175 local terms energy: -435.268762 where: bonds (distance) C4'-P energy: -79.430 bonds (distance) P-C4' energy: -80.046 flat angles C4'-P-C4' energy: -101.656 flat angles P-C4'-P energy: -64.907 tors. eta vs tors. theta energy: -109.228 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1338.776043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.776043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.058637 (E_RNA) where: Base-Base interactions energy: -929.239 where: short stacking energy: -363.620 Base-Backbone interact. energy: 0.540 local terms energy: -412.359037 where: bonds (distance) C4'-P energy: -76.465 bonds (distance) P-C4' energy: -86.055 flat angles C4'-P-C4' energy: -88.748 flat angles P-C4'-P energy: -67.885 tors. eta vs tors. theta energy: -93.206 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1282.693931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.693931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.692411 (E_RNA) where: Base-Base interactions energy: -875.360 where: short stacking energy: -346.545 Base-Backbone interact. energy: -1.892 local terms energy: -409.440611 where: bonds (distance) C4'-P energy: -83.065 bonds (distance) P-C4' energy: -89.371 flat angles C4'-P-C4' energy: -83.190 flat angles P-C4'-P energy: -59.327 tors. eta vs tors. theta energy: -94.488 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1277.119922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.119922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.480592 (E_RNA) where: Base-Base interactions energy: -880.011 where: short stacking energy: -330.744 Base-Backbone interact. energy: -4.337 local terms energy: -396.132506 where: bonds (distance) C4'-P energy: -85.878 bonds (distance) P-C4' energy: -85.501 flat angles C4'-P-C4' energy: -85.603 flat angles P-C4'-P energy: -48.431 tors. eta vs tors. theta energy: -90.720 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1165.223864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.223864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.112897 (E_RNA) where: Base-Base interactions energy: -824.138 where: short stacking energy: -352.503 Base-Backbone interact. energy: 0.669 local terms energy: -349.643644 where: bonds (distance) C4'-P energy: -65.905 bonds (distance) P-C4' energy: -70.825 flat angles C4'-P-C4' energy: -72.057 flat angles P-C4'-P energy: -60.116 tors. eta vs tors. theta energy: -80.741 Dist. restrs. and SS energy: 7.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1171.169202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.169202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.693944 (E_RNA) where: Base-Base interactions energy: -855.736 where: short stacking energy: -314.610 Base-Backbone interact. energy: 8.138 local terms energy: -333.095637 where: bonds (distance) C4'-P energy: -76.213 bonds (distance) P-C4' energy: -83.645 flat angles C4'-P-C4' energy: -59.328 flat angles P-C4'-P energy: -47.210 tors. eta vs tors. theta energy: -66.699 Dist. restrs. and SS energy: 9.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1002.525393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.525393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.191632 (E_RNA) where: Base-Base interactions energy: -686.754 where: short stacking energy: -267.339 Base-Backbone interact. energy: -3.515 local terms energy: -329.922469 where: bonds (distance) C4'-P energy: -69.308 bonds (distance) P-C4' energy: -78.691 flat angles C4'-P-C4' energy: -77.469 flat angles P-C4'-P energy: -44.834 tors. eta vs tors. theta energy: -59.620 Dist. restrs. and SS energy: 17.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1547.451158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.451158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.970335 (E_RNA) where: Base-Base interactions energy: -1099.565 where: short stacking energy: -449.289 Base-Backbone interact. energy: -1.542 local terms energy: -446.862891 where: bonds (distance) C4'-P energy: -77.197 bonds (distance) P-C4' energy: -91.544 flat angles C4'-P-C4' energy: -89.576 flat angles P-C4'-P energy: -69.993 tors. eta vs tors. theta energy: -118.553 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1511.799996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.799996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.847353 (E_RNA) where: Base-Base interactions energy: -1042.458 where: short stacking energy: -398.958 Base-Backbone interact. energy: -3.315 local terms energy: -467.074372 where: bonds (distance) C4'-P energy: -84.150 bonds (distance) P-C4' energy: -92.755 flat angles C4'-P-C4' energy: -115.325 flat angles P-C4'-P energy: -74.247 tors. eta vs tors. theta energy: -100.598 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1488.822563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.822563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.297578 (E_RNA) where: Base-Base interactions energy: -1071.109 where: short stacking energy: -387.100 Base-Backbone interact. energy: -3.861 local terms energy: -415.327596 where: bonds (distance) C4'-P energy: -75.122 bonds (distance) P-C4' energy: -96.649 flat angles C4'-P-C4' energy: -90.897 flat angles P-C4'-P energy: -63.477 tors. eta vs tors. theta energy: -89.183 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1397.022199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.022199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.653110 (E_RNA) where: Base-Base interactions energy: -973.396 where: short stacking energy: -381.572 Base-Backbone interact. energy: -3.068 local terms energy: -422.189673 where: bonds (distance) C4'-P energy: -85.702 bonds (distance) P-C4' energy: -90.218 flat angles C4'-P-C4' energy: -83.617 flat angles P-C4'-P energy: -55.161 tors. eta vs tors. theta energy: -107.492 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1337.240378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.240378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.332834 (E_RNA) where: Base-Base interactions energy: -951.989 where: short stacking energy: -383.364 Base-Backbone interact. energy: -3.680 local terms energy: -386.663554 where: bonds (distance) C4'-P energy: -78.382 bonds (distance) P-C4' energy: -83.303 flat angles C4'-P-C4' energy: -78.653 flat angles P-C4'-P energy: -51.800 tors. eta vs tors. theta energy: -94.526 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1306.791085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.791085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.476875 (E_RNA) where: Base-Base interactions energy: -899.996 where: short stacking energy: -380.553 Base-Backbone interact. energy: 2.740 local terms energy: -414.221430 where: bonds (distance) C4'-P energy: -78.684 bonds (distance) P-C4' energy: -81.909 flat angles C4'-P-C4' energy: -95.536 flat angles P-C4'-P energy: -57.780 tors. eta vs tors. theta energy: -100.312 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: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1285.177330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.177330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.087875 (E_RNA) where: Base-Base interactions energy: -906.719 where: short stacking energy: -383.064 Base-Backbone interact. energy: -3.080 local terms energy: -381.289388 where: bonds (distance) C4'-P energy: -87.181 bonds (distance) P-C4' energy: -69.061 flat angles C4'-P-C4' energy: -80.482 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -103.385 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1197.271071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.271071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.500124 (E_RNA) where: Base-Base interactions energy: -859.891 where: short stacking energy: -341.549 Base-Backbone interact. energy: -1.534 local terms energy: -343.075138 where: bonds (distance) C4'-P energy: -59.551 bonds (distance) P-C4' energy: -70.907 flat angles C4'-P-C4' energy: -78.939 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -90.137 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: 65 Temperature: 1.300000 Total energy: -1064.783623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.783623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.842457 (E_RNA) where: Base-Base interactions energy: -715.821 where: short stacking energy: -261.348 Base-Backbone interact. energy: -3.023 local terms energy: -349.997854 where: bonds (distance) C4'-P energy: -70.359 bonds (distance) P-C4' energy: -79.400 flat angles C4'-P-C4' energy: -92.018 flat angles P-C4'-P energy: -52.489 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1086.494798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.494798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.554832 (E_RNA) where: Base-Base interactions energy: -775.400 where: short stacking energy: -306.749 Base-Backbone interact. energy: 3.286 local terms energy: -329.440414 where: bonds (distance) C4'-P energy: -72.644 bonds (distance) P-C4' energy: -73.528 flat angles C4'-P-C4' energy: -78.778 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -67.108 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: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1559.017529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.017529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.322780 (E_RNA) where: Base-Base interactions energy: -1084.373 where: short stacking energy: -439.409 Base-Backbone interact. energy: -0.417 local terms energy: -475.532547 where: bonds (distance) C4'-P energy: -83.977 bonds (distance) P-C4' energy: -85.303 flat angles C4'-P-C4' energy: -109.205 flat angles P-C4'-P energy: -70.778 tors. eta vs tors. theta energy: -126.269 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: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1512.768809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.768809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.501229 (E_RNA) where: Base-Base interactions energy: -1039.877 where: short stacking energy: -412.450 Base-Backbone interact. energy: 2.106 local terms energy: -475.730196 where: bonds (distance) C4'-P energy: -98.489 bonds (distance) P-C4' energy: -95.325 flat angles C4'-P-C4' energy: -103.172 flat angles P-C4'-P energy: -75.970 tors. eta vs tors. theta energy: -102.773 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1483.040489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.040489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.821500 (E_RNA) where: Base-Base interactions energy: -1039.180 where: short stacking energy: -396.923 Base-Backbone interact. energy: -2.325 local terms energy: -443.316857 where: bonds (distance) C4'-P energy: -92.065 bonds (distance) P-C4' energy: -82.594 flat angles C4'-P-C4' energy: -101.912 flat angles P-C4'-P energy: -57.588 tors. eta vs tors. theta energy: -109.158 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: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1405.338324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.338324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.631627 (E_RNA) where: Base-Base interactions energy: -983.556 where: short stacking energy: -378.830 Base-Backbone interact. energy: 0.179 local terms energy: -423.254455 where: bonds (distance) C4'-P energy: -84.696 bonds (distance) P-C4' energy: -75.401 flat angles C4'-P-C4' energy: -95.621 flat angles P-C4'-P energy: -59.060 tors. eta vs tors. theta energy: -108.477 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1332.185372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.185372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.966782 (E_RNA) where: Base-Base interactions energy: -936.399 where: short stacking energy: -367.675 Base-Backbone interact. energy: -2.530 local terms energy: -396.037926 where: bonds (distance) C4'-P energy: -91.562 bonds (distance) P-C4' energy: -78.477 flat angles C4'-P-C4' energy: -84.417 flat angles P-C4'-P energy: -46.960 tors. eta vs tors. theta energy: -94.622 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1279.220906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.220906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.215646 (E_RNA) where: Base-Base interactions energy: -885.008 where: short stacking energy: -354.732 Base-Backbone interact. energy: 0.525 local terms energy: -398.732568 where: bonds (distance) C4'-P energy: -78.634 bonds (distance) P-C4' energy: -90.517 flat angles C4'-P-C4' energy: -69.766 flat angles P-C4'-P energy: -62.477 tors. eta vs tors. theta energy: -97.338 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1249.603159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.603159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.302688 (E_RNA) where: Base-Base interactions energy: -879.100 where: short stacking energy: -335.969 Base-Backbone interact. energy: 0.885 local terms energy: -381.087670 where: bonds (distance) C4'-P energy: -78.322 bonds (distance) P-C4' energy: -67.370 flat angles C4'-P-C4' energy: -90.120 flat angles P-C4'-P energy: -50.928 tors. eta vs tors. theta energy: -94.347 Dist. restrs. and SS energy: 9.700 (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: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1207.257294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.257294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.070569 (E_RNA) where: Base-Base interactions energy: -826.018 where: short stacking energy: -320.002 Base-Backbone interact. energy: 0.157 local terms energy: -389.208872 where: bonds (distance) C4'-P energy: -76.098 bonds (distance) P-C4' energy: -86.818 flat angles C4'-P-C4' energy: -75.367 flat angles P-C4'-P energy: -58.252 tors. eta vs tors. theta energy: -92.673 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: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1078.317108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.317108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.056723 (E_RNA) where: Base-Base interactions energy: -763.800 where: short stacking energy: -302.046 Base-Backbone interact. energy: -1.815 local terms energy: -322.442300 where: bonds (distance) C4'-P energy: -56.618 bonds (distance) P-C4' energy: -58.693 flat angles C4'-P-C4' energy: -90.382 flat angles P-C4'-P energy: -50.112 tors. eta vs tors. theta energy: -66.638 Dist. restrs. and SS energy: 9.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1066.909584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.909584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.203299 (E_RNA) where: Base-Base interactions energy: -749.283 where: short stacking energy: -287.135 Base-Backbone interact. energy: -0.699 local terms energy: -334.220755 where: bonds (distance) C4'-P energy: -71.816 bonds (distance) P-C4' energy: -80.036 flat angles C4'-P-C4' energy: -68.187 flat angles P-C4'-P energy: -48.595 tors. eta vs tors. theta energy: -65.587 Dist. restrs. and SS energy: 17.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1558.191447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.191447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.263420 (E_RNA) where: Base-Base interactions energy: -1092.620 where: short stacking energy: -446.706 Base-Backbone interact. energy: -0.150 local terms energy: -466.493508 where: bonds (distance) C4'-P energy: -88.358 bonds (distance) P-C4' energy: -83.675 flat angles C4'-P-C4' energy: -102.444 flat angles P-C4'-P energy: -70.276 tors. eta vs tors. theta energy: -121.741 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1501.745719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.745719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.288776 (E_RNA) where: Base-Base interactions energy: -1052.715 where: short stacking energy: -403.224 Base-Backbone interact. energy: -2.678 local terms energy: -446.895760 where: bonds (distance) C4'-P energy: -91.119 bonds (distance) P-C4' energy: -90.755 flat angles C4'-P-C4' energy: -101.519 flat angles P-C4'-P energy: -61.791 tors. eta vs tors. theta energy: -101.712 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1490.405110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.405110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.813011 (E_RNA) where: Base-Base interactions energy: -1065.036 where: short stacking energy: -402.425 Base-Backbone interact. energy: -2.328 local terms energy: -424.448856 where: bonds (distance) C4'-P energy: -83.288 bonds (distance) P-C4' energy: -73.391 flat angles C4'-P-C4' energy: -102.305 flat angles P-C4'-P energy: -55.778 tors. eta vs tors. theta energy: -109.687 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1403.784042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.784042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.069305 (E_RNA) where: Base-Base interactions energy: -988.131 where: short stacking energy: -382.300 Base-Backbone interact. energy: 5.663 local terms energy: -422.601578 where: bonds (distance) C4'-P energy: -84.372 bonds (distance) P-C4' energy: -75.561 flat angles C4'-P-C4' energy: -99.021 flat angles P-C4'-P energy: -65.779 tors. eta vs tors. theta energy: -97.868 Dist. restrs. and SS energy: 1.285 (S_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: 67 Temperature: 1.100000 Total energy: -1375.617631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.617631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.790652 (E_RNA) where: Base-Base interactions energy: -969.859 where: short stacking energy: -392.583 Base-Backbone interact. energy: 0.476 local terms energy: -411.406819 where: bonds (distance) C4'-P energy: -81.545 bonds (distance) P-C4' energy: -77.777 flat angles C4'-P-C4' energy: -92.355 flat angles P-C4'-P energy: -59.833 tors. eta vs tors. theta energy: -99.896 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1295.876230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.876230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.893746 (E_RNA) where: Base-Base interactions energy: -879.750 where: short stacking energy: -351.471 Base-Backbone interact. energy: 2.366 local terms energy: -421.509395 where: bonds (distance) C4'-P energy: -81.845 bonds (distance) P-C4' energy: -100.292 flat angles C4'-P-C4' energy: -90.428 flat angles P-C4'-P energy: -52.762 tors. eta vs tors. theta energy: -96.182 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: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1275.974739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.974739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.347792 (E_RNA) where: Base-Base interactions energy: -891.878 where: short stacking energy: -356.547 Base-Backbone interact. energy: -1.382 local terms energy: -388.087367 where: bonds (distance) C4'-P energy: -84.492 bonds (distance) P-C4' energy: -67.670 flat angles C4'-P-C4' energy: -85.099 flat angles P-C4'-P energy: -58.852 tors. eta vs tors. theta energy: -91.975 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1233.308517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.308517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.865042 (E_RNA) where: Base-Base interactions energy: -871.160 where: short stacking energy: -349.559 Base-Backbone interact. energy: -1.283 local terms energy: -371.421560 where: bonds (distance) C4'-P energy: -80.919 bonds (distance) P-C4' energy: -78.922 flat angles C4'-P-C4' energy: -74.437 flat angles P-C4'-P energy: -50.914 tors. eta vs tors. theta energy: -86.229 Dist. restrs. and SS energy: 10.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1068.431829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.431829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.363459 (E_RNA) where: Base-Base interactions energy: -750.333 where: short stacking energy: -298.631 Base-Backbone interact. energy: -1.264 local terms energy: -331.766014 where: bonds (distance) C4'-P energy: -62.812 bonds (distance) P-C4' energy: -75.953 flat angles C4'-P-C4' energy: -79.022 flat angles P-C4'-P energy: -54.500 tors. eta vs tors. theta energy: -59.479 Dist. restrs. and SS energy: 14.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1014.949575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.949575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.237978 (E_RNA) where: Base-Base interactions energy: -707.761 where: short stacking energy: -272.337 Base-Backbone interact. energy: -0.649 local terms energy: -326.828045 where: bonds (distance) C4'-P energy: -72.394 bonds (distance) P-C4' energy: -66.508 flat angles C4'-P-C4' energy: -83.406 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -62.309 Dist. restrs. and SS energy: 20.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1554.788694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.788694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.903787 (E_RNA) where: Base-Base interactions energy: -1092.772 where: short stacking energy: -445.069 Base-Backbone interact. energy: 5.503 local terms energy: -468.634211 where: bonds (distance) C4'-P energy: -102.040 bonds (distance) P-C4' energy: -94.454 flat angles C4'-P-C4' energy: -98.176 flat angles P-C4'-P energy: -69.781 tors. eta vs tors. theta energy: -104.184 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1533.612900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.612900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.073128 (E_RNA) where: Base-Base interactions energy: -1070.133 where: short stacking energy: -432.165 Base-Backbone interact. energy: 3.445 local terms energy: -468.384848 where: bonds (distance) C4'-P energy: -94.498 bonds (distance) P-C4' energy: -87.716 flat angles C4'-P-C4' energy: -105.694 flat angles P-C4'-P energy: -65.979 tors. eta vs tors. theta energy: -114.499 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: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1477.435224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.435224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.898331 (E_RNA) where: Base-Base interactions energy: -1035.103 where: short stacking energy: -388.075 Base-Backbone interact. energy: -2.755 local terms energy: -442.040324 where: bonds (distance) C4'-P energy: -86.278 bonds (distance) P-C4' energy: -89.663 flat angles C4'-P-C4' energy: -93.904 flat angles P-C4'-P energy: -62.967 tors. eta vs tors. theta energy: -109.228 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1377.026768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.026768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.037921 (E_RNA) where: Base-Base interactions energy: -972.445 where: short stacking energy: -372.265 Base-Backbone interact. energy: -0.376 local terms energy: -405.217448 where: bonds (distance) C4'-P energy: -93.914 bonds (distance) P-C4' energy: -71.918 flat angles C4'-P-C4' energy: -89.313 flat angles P-C4'-P energy: -57.993 tors. eta vs tors. theta energy: -92.080 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1318.180983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.180983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.549553 (E_RNA) where: Base-Base interactions energy: -935.603 where: short stacking energy: -378.403 Base-Backbone interact. energy: -2.311 local terms energy: -383.635980 where: bonds (distance) C4'-P energy: -82.286 bonds (distance) P-C4' energy: -71.996 flat angles C4'-P-C4' energy: -79.704 flat angles P-C4'-P energy: -57.903 tors. eta vs tors. theta energy: -91.747 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: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1308.546968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.546968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.696121 (E_RNA) where: Base-Base interactions energy: -926.263 where: short stacking energy: -355.308 Base-Backbone interact. energy: 0.373 local terms energy: -390.806285 where: bonds (distance) C4'-P energy: -88.933 bonds (distance) P-C4' energy: -78.192 flat angles C4'-P-C4' energy: -91.637 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -84.236 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: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1243.175895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.175895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.568844 (E_RNA) where: Base-Base interactions energy: -860.107 where: short stacking energy: -334.867 Base-Backbone interact. energy: 0.673 local terms energy: -388.134352 where: bonds (distance) C4'-P energy: -82.740 bonds (distance) P-C4' energy: -78.973 flat angles C4'-P-C4' energy: -82.238 flat angles P-C4'-P energy: -55.949 tors. eta vs tors. theta energy: -88.234 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1157.311141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.311141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.518769 (E_RNA) where: Base-Base interactions energy: -793.434 where: short stacking energy: -337.870 Base-Backbone interact. energy: 2.974 local terms energy: -377.058782 where: bonds (distance) C4'-P energy: -71.474 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -93.996 flat angles P-C4'-P energy: -57.649 tors. eta vs tors. theta energy: -93.007 Dist. restrs. and SS energy: 10.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1094.617134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.617134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.167107 (E_RNA) where: Base-Base interactions energy: -762.283 where: short stacking energy: -291.095 Base-Backbone interact. energy: 8.069 local terms energy: -359.953374 where: bonds (distance) C4'-P energy: -64.713 bonds (distance) P-C4' energy: -89.283 flat angles C4'-P-C4' energy: -74.874 flat angles P-C4'-P energy: -58.940 tors. eta vs tors. theta energy: -72.144 Dist. restrs. and SS energy: 19.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -978.169943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.169943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.574120 (E_RNA) where: Base-Base interactions energy: -654.237 where: short stacking energy: -244.226 Base-Backbone interact. energy: 1.396 local terms energy: -336.732925 where: bonds (distance) C4'-P energy: -77.820 bonds (distance) P-C4' energy: -71.100 flat angles C4'-P-C4' energy: -79.404 flat angles P-C4'-P energy: -52.946 tors. eta vs tors. theta energy: -55.463 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: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1549.057928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.057928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.585901 (E_RNA) where: Base-Base interactions energy: -1093.492 where: short stacking energy: -438.548 Base-Backbone interact. energy: -6.070 local terms energy: -450.024003 where: bonds (distance) C4'-P energy: -89.172 bonds (distance) P-C4' energy: -95.666 flat angles C4'-P-C4' energy: -94.654 flat angles P-C4'-P energy: -54.481 tors. eta vs tors. theta energy: -116.051 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1545.189050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.189050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.915990 (E_RNA) where: Base-Base interactions energy: -1090.489 where: short stacking energy: -412.474 Base-Backbone interact. energy: -5.019 local terms energy: -451.408310 where: bonds (distance) C4'-P energy: -84.737 bonds (distance) P-C4' energy: -94.882 flat angles C4'-P-C4' energy: -104.050 flat angles P-C4'-P energy: -59.098 tors. eta vs tors. theta energy: -108.640 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1500.611717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.611717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.339645 (E_RNA) where: Base-Base interactions energy: -1056.173 where: short stacking energy: -383.628 Base-Backbone interact. energy: -5.314 local terms energy: -439.852505 where: bonds (distance) C4'-P energy: -83.509 bonds (distance) P-C4' energy: -99.349 flat angles C4'-P-C4' energy: -95.097 flat angles P-C4'-P energy: -63.589 tors. eta vs tors. theta energy: -98.309 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1338.685353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.685353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.098598 (E_RNA) where: Base-Base interactions energy: -950.241 where: short stacking energy: -376.200 Base-Backbone interact. energy: 0.667 local terms energy: -396.524681 where: bonds (distance) C4'-P energy: -90.918 bonds (distance) P-C4' energy: -93.247 flat angles C4'-P-C4' energy: -83.272 flat angles P-C4'-P energy: -45.441 tors. eta vs tors. theta energy: -83.647 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1378.694444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.694444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.387041 (E_RNA) where: Base-Base interactions energy: -974.464 where: short stacking energy: -367.365 Base-Backbone interact. energy: -0.431 local terms energy: -404.491990 where: bonds (distance) C4'-P energy: -81.804 bonds (distance) P-C4' energy: -84.165 flat angles C4'-P-C4' energy: -90.068 flat angles P-C4'-P energy: -47.438 tors. eta vs tors. theta energy: -101.016 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1317.578389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.578389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.695446 (E_RNA) where: Base-Base interactions energy: -913.630 where: short stacking energy: -371.878 Base-Backbone interact. energy: -1.077 local terms energy: -409.988323 where: bonds (distance) C4'-P energy: -76.150 bonds (distance) P-C4' energy: -91.106 flat angles C4'-P-C4' energy: -88.082 flat angles P-C4'-P energy: -58.482 tors. eta vs tors. theta energy: -96.168 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1260.891888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.891888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.406647 (E_RNA) where: Base-Base interactions energy: -871.715 where: short stacking energy: -349.029 Base-Backbone interact. energy: -2.512 local terms energy: -391.179214 where: bonds (distance) C4'-P energy: -78.829 bonds (distance) P-C4' energy: -69.733 flat angles C4'-P-C4' energy: -92.117 flat angles P-C4'-P energy: -51.812 tors. eta vs tors. theta energy: -98.687 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1129.794917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.794917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.007301 (E_RNA) where: Base-Base interactions energy: -758.377 where: short stacking energy: -319.724 Base-Backbone interact. energy: -0.004 local terms energy: -379.626607 where: bonds (distance) C4'-P energy: -77.390 bonds (distance) P-C4' energy: -81.041 flat angles C4'-P-C4' energy: -94.237 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -87.745 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: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1074.358102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.358102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.797062 (E_RNA) where: Base-Base interactions energy: -750.134 where: short stacking energy: -290.595 Base-Backbone interact. energy: -2.457 local terms energy: -337.206196 where: bonds (distance) C4'-P energy: -77.041 bonds (distance) P-C4' energy: -83.394 flat angles C4'-P-C4' energy: -75.274 flat angles P-C4'-P energy: -40.933 tors. eta vs tors. theta energy: -60.565 Dist. restrs. and SS energy: 15.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1033.177666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.177666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.815678 (E_RNA) where: Base-Base interactions energy: -724.863 where: short stacking energy: -293.212 Base-Backbone interact. energy: 3.787 local terms energy: -324.739993 where: bonds (distance) C4'-P energy: -58.765 bonds (distance) P-C4' energy: -82.716 flat angles C4'-P-C4' energy: -83.661 flat angles P-C4'-P energy: -45.882 tors. eta vs tors. theta energy: -53.716 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: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1544.989520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.989520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.012015 (E_RNA) where: Base-Base interactions energy: -1080.169 where: short stacking energy: -425.642 Base-Backbone interact. energy: -2.023 local terms energy: -463.820644 where: bonds (distance) C4'-P energy: -90.795 bonds (distance) P-C4' energy: -90.229 flat angles C4'-P-C4' energy: -103.423 flat angles P-C4'-P energy: -65.005 tors. eta vs tors. theta energy: -114.368 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1527.134233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.134233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.951775 (E_RNA) where: Base-Base interactions energy: -1062.734 where: short stacking energy: -420.446 Base-Backbone interact. energy: -2.160 local terms energy: -463.057080 where: bonds (distance) C4'-P energy: -80.696 bonds (distance) P-C4' energy: -100.206 flat angles C4'-P-C4' energy: -108.049 flat angles P-C4'-P energy: -60.457 tors. eta vs tors. theta energy: -113.649 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: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1502.972889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.972889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.966477 (E_RNA) where: Base-Base interactions energy: -1073.558 where: short stacking energy: -406.559 Base-Backbone interact. energy: -3.799 local terms energy: -426.609275 where: bonds (distance) C4'-P energy: -77.998 bonds (distance) P-C4' energy: -88.077 flat angles C4'-P-C4' energy: -95.953 flat angles P-C4'-P energy: -62.956 tors. eta vs tors. theta energy: -101.625 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1414.093467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.093467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.292868 (E_RNA) where: Base-Base interactions energy: -997.386 where: short stacking energy: -394.546 Base-Backbone interact. energy: -2.566 local terms energy: -416.340658 where: bonds (distance) C4'-P energy: -83.326 bonds (distance) P-C4' energy: -87.977 flat angles C4'-P-C4' energy: -87.980 flat angles P-C4'-P energy: -54.344 tors. eta vs tors. theta energy: -102.713 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: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1381.310217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.310217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.392258 (E_RNA) where: Base-Base interactions energy: -970.358 where: short stacking energy: -354.849 Base-Backbone interact. energy: 6.751 local terms energy: -418.784874 where: bonds (distance) C4'-P energy: -80.465 bonds (distance) P-C4' energy: -96.378 flat angles C4'-P-C4' energy: -94.178 flat angles P-C4'-P energy: -52.356 tors. eta vs tors. theta energy: -95.409 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: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1295.653844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.653844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.699228 (E_RNA) where: Base-Base interactions energy: -900.659 where: short stacking energy: -346.384 Base-Backbone interact. energy: -1.018 local terms energy: -398.021884 where: bonds (distance) C4'-P energy: -88.649 bonds (distance) P-C4' energy: -85.476 flat angles C4'-P-C4' energy: -91.496 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -93.935 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1232.872538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.872538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.124537 (E_RNA) where: Base-Base interactions energy: -886.295 where: short stacking energy: -344.869 Base-Backbone interact. energy: 0.450 local terms energy: -351.279708 where: bonds (distance) C4'-P energy: -62.998 bonds (distance) P-C4' energy: -69.383 flat angles C4'-P-C4' energy: -76.814 flat angles P-C4'-P energy: -60.064 tors. eta vs tors. theta energy: -82.021 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1131.915557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.915557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.305013 (E_RNA) where: Base-Base interactions energy: -753.531 where: short stacking energy: -307.954 Base-Backbone interact. energy: 3.788 local terms energy: -391.561613 where: bonds (distance) C4'-P energy: -84.988 bonds (distance) P-C4' energy: -81.320 flat angles C4'-P-C4' energy: -84.738 flat angles P-C4'-P energy: -63.676 tors. eta vs tors. theta energy: -76.841 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: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1090.227660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.227660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.079695 (E_RNA) where: Base-Base interactions energy: -763.587 where: short stacking energy: -290.669 Base-Backbone interact. energy: 2.155 local terms energy: -341.647218 where: bonds (distance) C4'-P energy: -77.897 bonds (distance) P-C4' energy: -78.999 flat angles C4'-P-C4' energy: -81.489 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -69.862 Dist. restrs. and SS energy: 12.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1012.981186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.981186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.082168 (E_RNA) where: Base-Base interactions energy: -708.966 where: short stacking energy: -297.120 Base-Backbone interact. energy: -1.017 local terms energy: -316.099636 where: bonds (distance) C4'-P energy: -68.776 bonds (distance) P-C4' energy: -68.430 flat angles C4'-P-C4' energy: -73.388 flat angles P-C4'-P energy: -45.655 tors. eta vs tors. theta energy: -59.851 Dist. restrs. and SS energy: 13.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1543.507986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.507986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.894921 (E_RNA) where: Base-Base interactions energy: -1105.327 where: short stacking energy: -424.729 Base-Backbone interact. energy: -2.486 local terms energy: -436.081919 where: bonds (distance) C4'-P energy: -86.373 bonds (distance) P-C4' energy: -81.960 flat angles C4'-P-C4' energy: -106.033 flat angles P-C4'-P energy: -58.871 tors. eta vs tors. theta energy: -102.844 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1513.519077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.519077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.689396 (E_RNA) where: Base-Base interactions energy: -1079.699 where: short stacking energy: -420.708 Base-Backbone interact. energy: -3.865 local terms energy: -430.125373 where: bonds (distance) C4'-P energy: -81.754 bonds (distance) P-C4' energy: -91.599 flat angles C4'-P-C4' energy: -98.139 flat angles P-C4'-P energy: -59.242 tors. eta vs tors. theta energy: -99.391 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1481.231304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.231304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.772892 (E_RNA) where: Base-Base interactions energy: -1041.210 where: short stacking energy: -412.463 Base-Backbone interact. energy: -1.019 local terms energy: -439.544102 where: bonds (distance) C4'-P energy: -81.879 bonds (distance) P-C4' energy: -89.559 flat angles C4'-P-C4' energy: -95.931 flat angles P-C4'-P energy: -62.361 tors. eta vs tors. theta energy: -109.815 Dist. restrs. and SS energy: 0.542 (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: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1421.464297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.464297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.004084 (E_RNA) where: Base-Base interactions energy: -1006.886 where: short stacking energy: -380.211 Base-Backbone interact. energy: 0.394 local terms energy: -416.512195 where: bonds (distance) C4'-P energy: -73.972 bonds (distance) P-C4' energy: -91.804 flat angles C4'-P-C4' energy: -91.552 flat angles P-C4'-P energy: -62.409 tors. eta vs tors. theta energy: -96.775 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1311.627920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.627920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.150590 (E_RNA) where: Base-Base interactions energy: -912.328 where: short stacking energy: -357.389 Base-Backbone interact. energy: 0.540 local terms energy: -403.363269 where: bonds (distance) C4'-P energy: -88.209 bonds (distance) P-C4' energy: -84.278 flat angles C4'-P-C4' energy: -91.729 flat angles P-C4'-P energy: -49.129 tors. eta vs tors. theta energy: -90.018 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1297.375977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.375977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.395922 (E_RNA) where: Base-Base interactions energy: -918.559 where: short stacking energy: -368.660 Base-Backbone interact. energy: 3.043 local terms energy: -388.879895 where: bonds (distance) C4'-P energy: -65.789 bonds (distance) P-C4' energy: -82.553 flat angles C4'-P-C4' energy: -97.428 flat angles P-C4'-P energy: -59.876 tors. eta vs tors. theta energy: -83.235 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1253.448110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.448110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.153885 (E_RNA) where: Base-Base interactions energy: -862.482 where: short stacking energy: -351.017 Base-Backbone interact. energy: -3.397 local terms energy: -392.275125 where: bonds (distance) C4'-P energy: -76.840 bonds (distance) P-C4' energy: -72.333 flat angles C4'-P-C4' energy: -95.638 flat angles P-C4'-P energy: -47.524 tors. eta vs tors. theta energy: -99.940 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: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1120.230409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.230409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.208796 (E_RNA) where: Base-Base interactions energy: -780.836 where: short stacking energy: -311.139 Base-Backbone interact. energy: -3.432 local terms energy: -351.940845 where: bonds (distance) C4'-P energy: -60.732 bonds (distance) P-C4' energy: -80.178 flat angles C4'-P-C4' energy: -76.582 flat angles P-C4'-P energy: -63.634 tors. eta vs tors. theta energy: -70.815 Dist. restrs. and SS energy: 15.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1112.354906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.354906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.686468 (E_RNA) where: Base-Base interactions energy: -764.503 where: short stacking energy: -335.444 Base-Backbone interact. energy: -1.734 local terms energy: -356.449830 where: bonds (distance) C4'-P energy: -67.603 bonds (distance) P-C4' energy: -65.414 flat angles C4'-P-C4' energy: -81.908 flat angles P-C4'-P energy: -53.674 tors. eta vs tors. theta energy: -87.851 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: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1043.915303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.915303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.969479 (E_RNA) where: Base-Base interactions energy: -721.525 where: short stacking energy: -270.735 Base-Backbone interact. energy: 1.586 local terms energy: -333.031176 where: bonds (distance) C4'-P energy: -67.908 bonds (distance) P-C4' energy: -82.079 flat angles C4'-P-C4' energy: -73.433 flat angles P-C4'-P energy: -51.554 tors. eta vs tors. theta energy: -58.057 Dist. restrs. and SS energy: 9.054 (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: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1557.366702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.366702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.432032 (E_RNA) where: Base-Base interactions energy: -1064.274 where: short stacking energy: -430.231 Base-Backbone interact. energy: -4.074 local terms energy: -490.083978 where: bonds (distance) C4'-P energy: -100.983 bonds (distance) P-C4' energy: -103.927 flat angles C4'-P-C4' energy: -101.113 flat angles P-C4'-P energy: -71.603 tors. eta vs tors. theta energy: -112.458 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: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1500.918452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.918452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.008621 (E_RNA) where: Base-Base interactions energy: -1043.569 where: short stacking energy: -407.515 Base-Backbone interact. energy: 2.495 local terms energy: -460.934124 where: bonds (distance) C4'-P energy: -89.152 bonds (distance) P-C4' energy: -94.152 flat angles C4'-P-C4' energy: -90.243 flat angles P-C4'-P energy: -79.861 tors. eta vs tors. theta energy: -107.526 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1480.231292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.231292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.972692 (E_RNA) where: Base-Base interactions energy: -1034.904 where: short stacking energy: -406.363 Base-Backbone interact. energy: 0.833 local terms energy: -447.902108 where: bonds (distance) C4'-P energy: -80.996 bonds (distance) P-C4' energy: -97.226 flat angles C4'-P-C4' energy: -98.005 flat angles P-C4'-P energy: -61.531 tors. eta vs tors. theta energy: -110.143 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1426.949628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.949628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.892788 (E_RNA) where: Base-Base interactions energy: -986.322 where: short stacking energy: -397.178 Base-Backbone interact. energy: -2.100 local terms energy: -439.470798 where: bonds (distance) C4'-P energy: -84.434 bonds (distance) P-C4' energy: -94.019 flat angles C4'-P-C4' energy: -95.611 flat angles P-C4'-P energy: -62.658 tors. eta vs tors. theta energy: -102.748 Dist. restrs. and SS energy: 0.943 (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: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1366.421897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.421897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.021612 (E_RNA) where: Base-Base interactions energy: -950.420 where: short stacking energy: -382.049 Base-Backbone interact. energy: -0.320 local terms energy: -422.281068 where: bonds (distance) C4'-P energy: -75.912 bonds (distance) P-C4' energy: -84.526 flat angles C4'-P-C4' energy: -92.101 flat angles P-C4'-P energy: -66.597 tors. eta vs tors. theta energy: -103.146 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1299.654137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.654137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.118172 (E_RNA) where: Base-Base interactions energy: -897.394 where: short stacking energy: -368.292 Base-Backbone interact. energy: -0.992 local terms energy: -406.732050 where: bonds (distance) C4'-P energy: -87.434 bonds (distance) P-C4' energy: -79.078 flat angles C4'-P-C4' energy: -96.932 flat angles P-C4'-P energy: -50.772 tors. eta vs tors. theta energy: -92.515 Dist. restrs. and SS energy: 5.464 (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: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1259.895928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.895928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.933109 (E_RNA) where: Base-Base interactions energy: -858.281 where: short stacking energy: -345.299 Base-Backbone interact. energy: 3.251 local terms energy: -408.903330 where: bonds (distance) C4'-P energy: -77.755 bonds (distance) P-C4' energy: -79.770 flat angles C4'-P-C4' energy: -99.716 flat angles P-C4'-P energy: -62.969 tors. eta vs tors. theta energy: -88.693 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1109.883454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.883454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.641290 (E_RNA) where: Base-Base interactions energy: -761.057 where: short stacking energy: -300.886 Base-Backbone interact. energy: -2.619 local terms energy: -365.965633 where: bonds (distance) C4'-P energy: -79.710 bonds (distance) P-C4' energy: -77.673 flat angles C4'-P-C4' energy: -91.407 flat angles P-C4'-P energy: -47.992 tors. eta vs tors. theta energy: -69.184 Dist. restrs. and SS energy: 19.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1101.286513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.286513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.903779 (E_RNA) where: Base-Base interactions energy: -761.159 where: short stacking energy: -301.861 Base-Backbone interact. energy: 1.679 local terms energy: -355.423416 where: bonds (distance) C4'-P energy: -73.405 bonds (distance) P-C4' energy: -100.990 flat angles C4'-P-C4' energy: -68.861 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -75.651 Dist. restrs. and SS energy: 13.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1034.858771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.858771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.335291 (E_RNA) where: Base-Base interactions energy: -690.796 where: short stacking energy: -278.650 Base-Backbone interact. energy: -2.473 local terms energy: -350.066708 where: bonds (distance) C4'-P energy: -76.459 bonds (distance) P-C4' energy: -88.007 flat angles C4'-P-C4' energy: -83.399 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -64.519 Dist. restrs. and SS energy: 8.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1552.323044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.323044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.065663 (E_RNA) where: Base-Base interactions energy: -1091.505 where: short stacking energy: -424.102 Base-Backbone interact. energy: -3.826 local terms energy: -457.734899 where: bonds (distance) C4'-P energy: -76.435 bonds (distance) P-C4' energy: -96.068 flat angles C4'-P-C4' energy: -94.355 flat angles P-C4'-P energy: -72.342 tors. eta vs tors. theta energy: -118.534 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: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1534.227625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.227625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.886931 (E_RNA) where: Base-Base interactions energy: -1093.899 where: short stacking energy: -436.968 Base-Backbone interact. energy: -1.755 local terms energy: -439.233021 where: bonds (distance) C4'-P energy: -73.591 bonds (distance) P-C4' energy: -94.870 flat angles C4'-P-C4' energy: -90.222 flat angles P-C4'-P energy: -63.917 tors. eta vs tors. theta energy: -116.633 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1441.585095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.585095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.970340 (E_RNA) where: Base-Base interactions energy: -998.875 where: short stacking energy: -380.709 Base-Backbone interact. energy: -2.737 local terms energy: -441.357867 where: bonds (distance) C4'-P energy: -82.410 bonds (distance) P-C4' energy: -92.734 flat angles C4'-P-C4' energy: -95.727 flat angles P-C4'-P energy: -72.185 tors. eta vs tors. theta energy: -98.301 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: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1415.930051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.930051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.819152 (E_RNA) where: Base-Base interactions energy: -999.124 where: short stacking energy: -381.644 Base-Backbone interact. energy: 1.853 local terms energy: -419.547550 where: bonds (distance) C4'-P energy: -97.566 bonds (distance) P-C4' energy: -75.075 flat angles C4'-P-C4' energy: -80.180 flat angles P-C4'-P energy: -56.687 tors. eta vs tors. theta energy: -110.039 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1323.022437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.022437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.543221 (E_RNA) where: Base-Base interactions energy: -908.155 where: short stacking energy: -368.743 Base-Backbone interact. energy: -3.525 local terms energy: -414.863022 where: bonds (distance) C4'-P energy: -72.145 bonds (distance) P-C4' energy: -90.021 flat angles C4'-P-C4' energy: -98.439 flat angles P-C4'-P energy: -59.811 tors. eta vs tors. theta energy: -94.447 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1302.694095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.694095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.741839 (E_RNA) where: Base-Base interactions energy: -909.618 where: short stacking energy: -358.377 Base-Backbone interact. energy: -0.420 local terms energy: -397.704007 where: bonds (distance) C4'-P energy: -73.874 bonds (distance) P-C4' energy: -78.836 flat angles C4'-P-C4' energy: -92.526 flat angles P-C4'-P energy: -49.528 tors. eta vs tors. theta energy: -102.940 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: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1260.125630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.125630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.996993 (E_RNA) where: Base-Base interactions energy: -891.857 where: short stacking energy: -353.989 Base-Backbone interact. energy: 0.708 local terms energy: -372.847835 where: bonds (distance) C4'-P energy: -74.936 bonds (distance) P-C4' energy: -83.911 flat angles C4'-P-C4' energy: -75.629 flat angles P-C4'-P energy: -52.734 tors. eta vs tors. theta energy: -85.638 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1139.574817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.574817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.749555 (E_RNA) where: Base-Base interactions energy: -797.407 where: short stacking energy: -303.651 Base-Backbone interact. energy: 1.907 local terms energy: -358.250061 where: bonds (distance) C4'-P energy: -68.085 bonds (distance) P-C4' energy: -82.945 flat angles C4'-P-C4' energy: -80.476 flat angles P-C4'-P energy: -50.588 tors. eta vs tors. theta energy: -76.156 Dist. restrs. and SS energy: 14.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1120.185736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.185736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.284849 (E_RNA) where: Base-Base interactions energy: -789.518 where: short stacking energy: -309.664 Base-Backbone interact. energy: 2.838 local terms energy: -336.605373 where: bonds (distance) C4'-P energy: -85.174 bonds (distance) P-C4' energy: -76.952 flat angles C4'-P-C4' energy: -79.203 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -55.014 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -959.292663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.292663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.274183 (E_RNA) where: Base-Base interactions energy: -654.899 where: short stacking energy: -263.193 Base-Backbone interact. energy: 1.743 local terms energy: -314.118299 where: bonds (distance) C4'-P energy: -63.207 bonds (distance) P-C4' energy: -68.404 flat angles C4'-P-C4' energy: -73.046 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -62.986 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1542.000975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.000975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.590178 (E_RNA) where: Base-Base interactions energy: -1091.729 where: short stacking energy: -415.737 Base-Backbone interact. energy: -2.779 local terms energy: -448.082005 where: bonds (distance) C4'-P energy: -90.249 bonds (distance) P-C4' energy: -94.740 flat angles C4'-P-C4' energy: -95.797 flat angles P-C4'-P energy: -66.255 tors. eta vs tors. theta energy: -101.041 Dist. restrs. and SS energy: 0.589 (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: 74 Temperature: 0.950000 Total energy: -1506.894404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.894404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.659437 (E_RNA) where: Base-Base interactions energy: -1043.638 where: short stacking energy: -406.960 Base-Backbone interact. energy: -2.352 local terms energy: -461.669586 where: bonds (distance) C4'-P energy: -85.055 bonds (distance) P-C4' energy: -93.603 flat angles C4'-P-C4' energy: -101.366 flat angles P-C4'-P energy: -68.342 tors. eta vs tors. theta energy: -113.303 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1423.530146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.530146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.397228 (E_RNA) where: Base-Base interactions energy: -1036.638 where: short stacking energy: -391.535 Base-Backbone interact. energy: -3.829 local terms energy: -383.930261 where: bonds (distance) C4'-P energy: -84.932 bonds (distance) P-C4' energy: -73.186 flat angles C4'-P-C4' energy: -86.770 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -94.897 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1408.588363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.588363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.700902 (E_RNA) where: Base-Base interactions energy: -976.301 where: short stacking energy: -385.713 Base-Backbone interact. energy: 1.633 local terms energy: -435.032618 where: bonds (distance) C4'-P energy: -84.384 bonds (distance) P-C4' energy: -99.425 flat angles C4'-P-C4' energy: -91.635 flat angles P-C4'-P energy: -59.964 tors. eta vs tors. theta energy: -99.624 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1325.713434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.713434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.392014 (E_RNA) where: Base-Base interactions energy: -922.475 where: short stacking energy: -370.271 Base-Backbone interact. energy: -3.260 local terms energy: -404.656128 where: bonds (distance) C4'-P energy: -78.005 bonds (distance) P-C4' energy: -81.071 flat angles C4'-P-C4' energy: -86.037 flat angles P-C4'-P energy: -61.976 tors. eta vs tors. theta energy: -97.567 Dist. restrs. and SS energy: 4.679 (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: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1305.488417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.488417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.890634 (E_RNA) where: Base-Base interactions energy: -911.385 where: short stacking energy: -371.443 Base-Backbone interact. energy: -2.196 local terms energy: -394.308825 where: bonds (distance) C4'-P energy: -72.873 bonds (distance) P-C4' energy: -85.994 flat angles C4'-P-C4' energy: -82.277 flat angles P-C4'-P energy: -60.450 tors. eta vs tors. theta energy: -92.715 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1255.983106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.983106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.217626 (E_RNA) where: Base-Base interactions energy: -855.780 where: short stacking energy: -329.083 Base-Backbone interact. energy: 0.611 local terms energy: -404.048432 where: bonds (distance) C4'-P energy: -87.639 bonds (distance) P-C4' energy: -86.190 flat angles C4'-P-C4' energy: -96.886 flat angles P-C4'-P energy: -44.831 tors. eta vs tors. theta energy: -88.502 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1128.205275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.205275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.326685 (E_RNA) where: Base-Base interactions energy: -778.098 where: short stacking energy: -288.807 Base-Backbone interact. energy: -1.132 local terms energy: -364.096876 where: bonds (distance) C4'-P energy: -74.630 bonds (distance) P-C4' energy: -91.056 flat angles C4'-P-C4' energy: -82.955 flat angles P-C4'-P energy: -50.454 tors. eta vs tors. theta energy: -65.001 Dist. restrs. and SS energy: 15.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1126.690939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.690939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.737670 (E_RNA) where: Base-Base interactions energy: -808.645 where: short stacking energy: -329.452 Base-Backbone interact. energy: -2.400 local terms energy: -323.693083 where: bonds (distance) C4'-P energy: -75.043 bonds (distance) P-C4' energy: -74.819 flat angles C4'-P-C4' energy: -65.196 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -70.420 Dist. restrs. and SS energy: 8.047 (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: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -961.676457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.676457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.569609 (E_RNA) where: Base-Base interactions energy: -666.548 where: short stacking energy: -251.569 Base-Backbone interact. energy: 0.373 local terms energy: -310.393908 where: bonds (distance) C4'-P energy: -74.467 bonds (distance) P-C4' energy: -72.101 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -54.486 tors. eta vs tors. theta energy: -44.991 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: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1562.399025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.399025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.354059 (E_RNA) where: Base-Base interactions energy: -1089.089 where: short stacking energy: -440.741 Base-Backbone interact. energy: 3.027 local terms energy: -477.291507 where: bonds (distance) C4'-P energy: -89.802 bonds (distance) P-C4' energy: -93.129 flat angles C4'-P-C4' energy: -108.985 flat angles P-C4'-P energy: -63.670 tors. eta vs tors. theta energy: -121.706 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1520.050213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.050213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.494232 (E_RNA) where: Base-Base interactions energy: -1048.829 where: short stacking energy: -400.847 Base-Backbone interact. energy: -3.028 local terms energy: -469.637724 where: bonds (distance) C4'-P energy: -90.224 bonds (distance) P-C4' energy: -100.032 flat angles C4'-P-C4' energy: -104.916 flat angles P-C4'-P energy: -77.093 tors. eta vs tors. theta energy: -97.373 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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1468.232064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.232064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.423398 (E_RNA) where: Base-Base interactions energy: -1017.422 where: short stacking energy: -399.606 Base-Backbone interact. energy: -0.905 local terms energy: -451.096694 where: bonds (distance) C4'-P energy: -99.071 bonds (distance) P-C4' energy: -89.933 flat angles C4'-P-C4' energy: -100.306 flat angles P-C4'-P energy: -61.601 tors. eta vs tors. theta energy: -100.185 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1410.569628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.569628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.573207 (E_RNA) where: Base-Base interactions energy: -972.451 where: short stacking energy: -370.185 Base-Backbone interact. energy: 1.671 local terms energy: -440.793012 where: bonds (distance) C4'-P energy: -98.674 bonds (distance) P-C4' energy: -100.412 flat angles C4'-P-C4' energy: -86.937 flat angles P-C4'-P energy: -62.463 tors. eta vs tors. theta energy: -92.307 Dist. restrs. and SS energy: 1.004 (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: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1401.885440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.885440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.563831 (E_RNA) where: Base-Base interactions energy: -966.210 where: short stacking energy: -379.839 Base-Backbone interact. energy: 3.149 local terms energy: -445.502666 where: bonds (distance) C4'-P energy: -91.157 bonds (distance) P-C4' energy: -91.710 flat angles C4'-P-C4' energy: -98.289 flat angles P-C4'-P energy: -61.468 tors. eta vs tors. theta energy: -102.879 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: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1295.544660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.544660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.486388 (E_RNA) where: Base-Base interactions energy: -900.630 where: short stacking energy: -363.208 Base-Backbone interact. energy: -3.506 local terms energy: -396.350680 where: bonds (distance) C4'-P energy: -72.314 bonds (distance) P-C4' energy: -85.428 flat angles C4'-P-C4' energy: -77.767 flat angles P-C4'-P energy: -60.794 tors. eta vs tors. theta energy: -100.047 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1232.587333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.587333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.006310 (E_RNA) where: Base-Base interactions energy: -852.222 where: short stacking energy: -328.693 Base-Backbone interact. energy: 0.062 local terms energy: -386.846195 where: bonds (distance) C4'-P energy: -80.995 bonds (distance) P-C4' energy: -81.977 flat angles C4'-P-C4' energy: -84.511 flat angles P-C4'-P energy: -51.786 tors. eta vs tors. theta energy: -87.577 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: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1118.098434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.098434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.610954 (E_RNA) where: Base-Base interactions energy: -777.514 where: short stacking energy: -286.830 Base-Backbone interact. energy: 2.635 local terms energy: -344.732114 where: bonds (distance) C4'-P energy: -66.757 bonds (distance) P-C4' energy: -70.619 flat angles C4'-P-C4' energy: -82.652 flat angles P-C4'-P energy: -55.506 tors. eta vs tors. theta energy: -69.199 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1100.958372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.958372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.854749 (E_RNA) where: Base-Base interactions energy: -780.649 where: short stacking energy: -305.989 Base-Backbone interact. energy: -1.685 local terms energy: -333.520660 where: bonds (distance) C4'-P energy: -68.241 bonds (distance) P-C4' energy: -70.439 flat angles C4'-P-C4' energy: -78.074 flat angles P-C4'-P energy: -54.418 tors. eta vs tors. theta energy: -62.349 Dist. restrs. and SS energy: 14.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -962.706012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.706012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.177016 (E_RNA) where: Base-Base interactions energy: -641.210 where: short stacking energy: -252.433 Base-Backbone interact. energy: 1.612 local terms energy: -340.579404 where: bonds (distance) C4'-P energy: -68.983 bonds (distance) P-C4' energy: -84.776 flat angles C4'-P-C4' energy: -70.707 flat angles P-C4'-P energy: -57.077 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: 17.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1557.020402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.020402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.254994 (E_RNA) where: Base-Base interactions energy: -1089.372 where: short stacking energy: -440.713 Base-Backbone interact. energy: 0.096 local terms energy: -467.978499 where: bonds (distance) C4'-P energy: -86.800 bonds (distance) P-C4' energy: -93.270 flat angles C4'-P-C4' energy: -108.418 flat angles P-C4'-P energy: -68.145 tors. eta vs tors. theta energy: -111.345 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1547.614248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.614248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.434047 (E_RNA) where: Base-Base interactions energy: -1088.050 where: short stacking energy: -400.285 Base-Backbone interact. energy: -2.287 local terms energy: -458.096359 where: bonds (distance) C4'-P energy: -85.492 bonds (distance) P-C4' energy: -102.511 flat angles C4'-P-C4' energy: -92.720 flat angles P-C4'-P energy: -68.194 tors. eta vs tors. theta energy: -109.180 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1486.603689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.603689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.183702 (E_RNA) where: Base-Base interactions energy: -1041.771 where: short stacking energy: -392.924 Base-Backbone interact. energy: -3.746 local terms energy: -442.666733 where: bonds (distance) C4'-P energy: -71.356 bonds (distance) P-C4' energy: -90.449 flat angles C4'-P-C4' energy: -101.973 flat angles P-C4'-P energy: -71.279 tors. eta vs tors. theta energy: -107.609 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: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1406.867795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.867795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.931927 (E_RNA) where: Base-Base interactions energy: -961.100 where: short stacking energy: -373.332 Base-Backbone interact. energy: -0.126 local terms energy: -446.705885 where: bonds (distance) C4'-P energy: -89.786 bonds (distance) P-C4' energy: -87.320 flat angles C4'-P-C4' energy: -94.795 flat angles P-C4'-P energy: -66.006 tors. eta vs tors. theta energy: -108.799 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1400.253347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.253347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.585137 (E_RNA) where: Base-Base interactions energy: -987.209 where: short stacking energy: -373.791 Base-Backbone interact. energy: 2.677 local terms energy: -421.053169 where: bonds (distance) C4'-P energy: -77.241 bonds (distance) P-C4' energy: -84.716 flat angles C4'-P-C4' energy: -95.345 flat angles P-C4'-P energy: -72.932 tors. eta vs tors. theta energy: -90.818 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: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1300.076899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.076899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.798537 (E_RNA) where: Base-Base interactions energy: -915.845 where: short stacking energy: -356.435 Base-Backbone interact. energy: -1.748 local terms energy: -387.205767 where: bonds (distance) C4'-P energy: -78.009 bonds (distance) P-C4' energy: -77.586 flat angles C4'-P-C4' energy: -92.490 flat angles P-C4'-P energy: -56.211 tors. eta vs tors. theta energy: -82.910 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1232.972513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.972513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.856575 (E_RNA) where: Base-Base interactions energy: -848.173 where: short stacking energy: -326.403 Base-Backbone interact. energy: -2.837 local terms energy: -388.845939 where: bonds (distance) C4'-P energy: -76.147 bonds (distance) P-C4' energy: -84.002 flat angles C4'-P-C4' energy: -84.532 flat angles P-C4'-P energy: -54.776 tors. eta vs tors. theta energy: -89.390 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1172.078747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.078747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.529673 (E_RNA) where: Base-Base interactions energy: -840.234 where: short stacking energy: -338.918 Base-Backbone interact. energy: 2.637 local terms energy: -341.932204 where: bonds (distance) C4'-P energy: -56.141 bonds (distance) P-C4' energy: -71.527 flat angles C4'-P-C4' energy: -76.531 flat angles P-C4'-P energy: -59.725 tors. eta vs tors. theta energy: -78.009 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: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1087.818772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.818772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.297947 (E_RNA) where: Base-Base interactions energy: -781.086 where: short stacking energy: -298.744 Base-Backbone interact. energy: -0.060 local terms energy: -324.152156 where: bonds (distance) C4'-P energy: -72.722 bonds (distance) P-C4' energy: -72.809 flat angles C4'-P-C4' energy: -72.175 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -66.143 Dist. restrs. and SS energy: 17.479 (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: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1034.610330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.610330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.097954 (E_RNA) where: Base-Base interactions energy: -712.469 where: short stacking energy: -291.230 Base-Backbone interact. energy: 1.186 local terms energy: -330.815800 where: bonds (distance) C4'-P energy: -67.419 bonds (distance) P-C4' energy: -81.829 flat angles C4'-P-C4' energy: -84.195 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -65.977 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: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1555.941977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.941977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.595660 (E_RNA) where: Base-Base interactions energy: -1073.672 where: short stacking energy: -427.570 Base-Backbone interact. energy: -3.081 local terms energy: -479.843023 where: bonds (distance) C4'-P energy: -91.209 bonds (distance) P-C4' energy: -92.288 flat angles C4'-P-C4' energy: -105.803 flat angles P-C4'-P energy: -73.258 tors. eta vs tors. theta energy: -117.285 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1522.167423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.167423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.550404 (E_RNA) where: Base-Base interactions energy: -1072.903 where: short stacking energy: -398.936 Base-Backbone interact. energy: -1.630 local terms energy: -449.017106 where: bonds (distance) C4'-P energy: -79.391 bonds (distance) P-C4' energy: -96.223 flat angles C4'-P-C4' energy: -104.080 flat angles P-C4'-P energy: -69.046 tors. eta vs tors. theta energy: -100.277 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1483.433228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.433228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.705094 (E_RNA) where: Base-Base interactions energy: -1043.453 where: short stacking energy: -409.313 Base-Backbone interact. energy: -3.113 local terms energy: -439.139167 where: bonds (distance) C4'-P energy: -99.829 bonds (distance) P-C4' energy: -88.934 flat angles C4'-P-C4' energy: -87.539 flat angles P-C4'-P energy: -62.576 tors. eta vs tors. theta energy: -100.262 Dist. restrs. and SS energy: 2.272 (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: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1445.003901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.003901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.832417 (E_RNA) where: Base-Base interactions energy: -1024.471 where: short stacking energy: -400.989 Base-Backbone interact. energy: -2.118 local terms energy: -422.243666 where: bonds (distance) C4'-P energy: -85.288 bonds (distance) P-C4' energy: -76.433 flat angles C4'-P-C4' energy: -91.776 flat angles P-C4'-P energy: -69.246 tors. eta vs tors. theta energy: -99.500 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1373.824690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.824690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.086290 (E_RNA) where: Base-Base interactions energy: -949.588 where: short stacking energy: -369.487 Base-Backbone interact. energy: -1.767 local terms energy: -423.731161 where: bonds (distance) C4'-P energy: -73.878 bonds (distance) P-C4' energy: -84.753 flat angles C4'-P-C4' energy: -95.092 flat angles P-C4'-P energy: -66.544 tors. eta vs tors. theta energy: -103.464 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1303.139494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.139494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.504161 (E_RNA) where: Base-Base interactions energy: -927.239 where: short stacking energy: -377.864 Base-Backbone interact. energy: 0.895 local terms energy: -380.160626 where: bonds (distance) C4'-P energy: -74.963 bonds (distance) P-C4' energy: -64.105 flat angles C4'-P-C4' energy: -87.771 flat angles P-C4'-P energy: -56.454 tors. eta vs tors. theta energy: -96.867 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: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1274.759527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.759527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.795983 (E_RNA) where: Base-Base interactions energy: -889.232 where: short stacking energy: -364.065 Base-Backbone interact. energy: 0.184 local terms energy: -389.747760 where: bonds (distance) C4'-P energy: -71.601 bonds (distance) P-C4' energy: -82.682 flat angles C4'-P-C4' energy: -89.921 flat angles P-C4'-P energy: -52.411 tors. eta vs tors. theta energy: -93.132 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1118.051989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.051989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.993800 (E_RNA) where: Base-Base interactions energy: -777.553 where: short stacking energy: -294.523 Base-Backbone interact. energy: 3.983 local terms energy: -353.423226 where: bonds (distance) C4'-P energy: -78.926 bonds (distance) P-C4' energy: -63.346 flat angles C4'-P-C4' energy: -77.931 flat angles P-C4'-P energy: -53.504 tors. eta vs tors. theta energy: -79.717 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1095.930591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.930591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.029431 (E_RNA) where: Base-Base interactions energy: -771.338 where: short stacking energy: -287.459 Base-Backbone interact. energy: -1.141 local terms energy: -327.550938 where: bonds (distance) C4'-P energy: -72.093 bonds (distance) P-C4' energy: -64.722 flat angles C4'-P-C4' energy: -81.171 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -68.457 Dist. restrs. and SS energy: 4.099 (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: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1037.273129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.273129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.274551 (E_RNA) where: Base-Base interactions energy: -724.212 where: short stacking energy: -285.536 Base-Backbone interact. energy: 3.758 local terms energy: -328.820273 where: bonds (distance) C4'-P energy: -65.066 bonds (distance) P-C4' energy: -83.509 flat angles C4'-P-C4' energy: -74.580 flat angles P-C4'-P energy: -46.397 tors. eta vs tors. theta energy: -59.268 Dist. restrs. and SS energy: 12.001 (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: 78 Temperature: 0.900000 Total energy: -1549.502110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.502110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.399686 (E_RNA) where: Base-Base interactions energy: -1103.323 where: short stacking energy: -430.806 Base-Backbone interact. energy: -4.540 local terms energy: -442.536603 where: bonds (distance) C4'-P energy: -79.182 bonds (distance) P-C4' energy: -91.840 flat angles C4'-P-C4' energy: -99.145 flat angles P-C4'-P energy: -66.714 tors. eta vs tors. theta energy: -105.656 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1507.970452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.970452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.746289 (E_RNA) where: Base-Base interactions energy: -1084.462 where: short stacking energy: -405.676 Base-Backbone interact. energy: -3.460 local terms energy: -420.823620 where: bonds (distance) C4'-P energy: -90.764 bonds (distance) P-C4' energy: -80.663 flat angles C4'-P-C4' energy: -90.621 flat angles P-C4'-P energy: -60.603 tors. eta vs tors. theta energy: -98.172 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1485.834233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.834233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.228856 (E_RNA) where: Base-Base interactions energy: -1024.793 where: short stacking energy: -397.408 Base-Backbone interact. energy: 1.888 local terms energy: -464.323859 where: bonds (distance) C4'-P energy: -91.734 bonds (distance) P-C4' energy: -94.326 flat angles C4'-P-C4' energy: -97.249 flat angles P-C4'-P energy: -65.910 tors. eta vs tors. theta energy: -115.105 Dist. restrs. and SS energy: 1.395 (S_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: -1424.716147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.716147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.430086 (E_RNA) where: Base-Base interactions energy: -1008.923 where: short stacking energy: -423.627 Base-Backbone interact. energy: -2.461 local terms energy: -420.046263 where: bonds (distance) C4'-P energy: -63.842 bonds (distance) P-C4' energy: -87.894 flat angles C4'-P-C4' energy: -89.929 flat angles P-C4'-P energy: -56.659 tors. eta vs tors. theta energy: -121.722 Dist. restrs. and SS energy: 6.714 (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: 78 Temperature: 1.100000 Total energy: -1383.233285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.233285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.052718 (E_RNA) where: Base-Base interactions energy: -963.482 where: short stacking energy: -386.326 Base-Backbone interact. energy: -2.995 local terms energy: -417.575610 where: bonds (distance) C4'-P energy: -71.108 bonds (distance) P-C4' energy: -90.143 flat angles C4'-P-C4' energy: -89.986 flat angles P-C4'-P energy: -60.946 tors. eta vs tors. theta energy: -105.393 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: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1303.337786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.337786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.972999 (E_RNA) where: Base-Base interactions energy: -913.740 where: short stacking energy: -370.762 Base-Backbone interact. energy: 0.908 local terms energy: -398.140554 where: bonds (distance) C4'-P energy: -75.701 bonds (distance) P-C4' energy: -87.530 flat angles C4'-P-C4' energy: -82.851 flat angles P-C4'-P energy: -58.327 tors. eta vs tors. theta energy: -93.731 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: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1254.164774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.164774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.072706 (E_RNA) where: Base-Base interactions energy: -875.762 where: short stacking energy: -360.196 Base-Backbone interact. energy: 8.081 local terms energy: -393.392164 where: bonds (distance) C4'-P energy: -83.483 bonds (distance) P-C4' energy: -85.112 flat angles C4'-P-C4' energy: -85.892 flat angles P-C4'-P energy: -46.374 tors. eta vs tors. theta energy: -92.532 Dist. restrs. and SS energy: 6.908 (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: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1141.791869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.791869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.563558 (E_RNA) where: Base-Base interactions energy: -801.080 where: short stacking energy: -315.193 Base-Backbone interact. energy: 3.229 local terms energy: -352.712068 where: bonds (distance) C4'-P energy: -70.871 bonds (distance) P-C4' energy: -81.616 flat angles C4'-P-C4' energy: -73.864 flat angles P-C4'-P energy: -53.620 tors. eta vs tors. theta energy: -72.741 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1093.382378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.382378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.798154 (E_RNA) where: Base-Base interactions energy: -781.325 where: short stacking energy: -315.274 Base-Backbone interact. energy: -0.338 local terms energy: -322.135105 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -80.888 flat angles C4'-P-C4' energy: -77.575 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -65.073 Dist. restrs. and SS energy: 10.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1008.005987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.005987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.103511 (E_RNA) where: Base-Base interactions energy: -718.459 where: short stacking energy: -274.850 Base-Backbone interact. energy: 0.868 local terms energy: -301.512471 where: bonds (distance) C4'-P energy: -60.192 bonds (distance) P-C4' energy: -87.234 flat angles C4'-P-C4' energy: -64.923 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -56.001 Dist. restrs. and SS energy: 11.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1577.905801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.905801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.385209 (E_RNA) where: Base-Base interactions energy: -1109.221 where: short stacking energy: -428.088 Base-Backbone interact. energy: -1.796 local terms energy: -467.368782 where: bonds (distance) C4'-P energy: -86.100 bonds (distance) P-C4' energy: -100.361 flat angles C4'-P-C4' energy: -101.774 flat angles P-C4'-P energy: -61.703 tors. eta vs tors. theta energy: -117.430 Dist. restrs. and SS energy: 0.479 (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: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1520.466978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.466978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.558522 (E_RNA) where: Base-Base interactions energy: -1074.428 where: short stacking energy: -428.036 Base-Backbone interact. energy: -2.413 local terms energy: -445.717529 where: bonds (distance) C4'-P energy: -82.876 bonds (distance) P-C4' energy: -98.257 flat angles C4'-P-C4' energy: -102.978 flat angles P-C4'-P energy: -55.211 tors. eta vs tors. theta energy: -106.395 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1508.055777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.055777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.842232 (E_RNA) where: Base-Base interactions energy: -1072.258 where: short stacking energy: -399.403 Base-Backbone interact. energy: -3.628 local terms energy: -432.956065 where: bonds (distance) C4'-P energy: -86.231 bonds (distance) P-C4' energy: -80.899 flat angles C4'-P-C4' energy: -85.942 flat angles P-C4'-P energy: -71.000 tors. eta vs tors. theta energy: -108.883 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1438.913749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.913749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.861972 (E_RNA) where: Base-Base interactions energy: -1010.123 where: short stacking energy: -391.563 Base-Backbone interact. energy: -2.657 local terms energy: -430.081679 where: bonds (distance) C4'-P energy: -83.351 bonds (distance) P-C4' energy: -90.936 flat angles C4'-P-C4' energy: -94.868 flat angles P-C4'-P energy: -57.807 tors. eta vs tors. theta energy: -103.120 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: 79 Temperature: 1.100000 Total energy: -1388.425453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.425453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.615957 (E_RNA) where: Base-Base interactions energy: -985.749 where: short stacking energy: -382.607 Base-Backbone interact. energy: 3.315 local terms energy: -407.181857 where: bonds (distance) C4'-P energy: -80.270 bonds (distance) P-C4' energy: -83.500 flat angles C4'-P-C4' energy: -92.432 flat angles P-C4'-P energy: -58.153 tors. eta vs tors. theta energy: -92.828 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1279.798590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.798590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.610579 (E_RNA) where: Base-Base interactions energy: -883.931 where: short stacking energy: -363.279 Base-Backbone interact. energy: -1.568 local terms energy: -402.111658 where: bonds (distance) C4'-P energy: -88.420 bonds (distance) P-C4' energy: -70.341 flat angles C4'-P-C4' energy: -82.775 flat angles P-C4'-P energy: -67.797 tors. eta vs tors. theta energy: -92.779 Dist. restrs. and SS energy: 7.812 (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: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1211.751324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.751324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.984196 (E_RNA) where: Base-Base interactions energy: -885.052 where: short stacking energy: -349.211 Base-Backbone interact. energy: -0.564 local terms energy: -330.367760 where: bonds (distance) C4'-P energy: -63.949 bonds (distance) P-C4' energy: -71.390 flat angles C4'-P-C4' energy: -79.378 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -78.261 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: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1191.927716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.927716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.324282 (E_RNA) where: Base-Base interactions energy: -842.951 where: short stacking energy: -326.862 Base-Backbone interact. energy: -1.062 local terms energy: -356.310550 where: bonds (distance) C4'-P energy: -73.305 bonds (distance) P-C4' energy: -78.317 flat angles C4'-P-C4' energy: -85.090 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -80.372 Dist. restrs. and SS energy: 8.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1058.938057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.938057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.352302 (E_RNA) where: Base-Base interactions energy: -738.077 where: short stacking energy: -298.548 Base-Backbone interact. energy: -0.487 local terms energy: -329.787829 where: bonds (distance) C4'-P energy: -61.535 bonds (distance) P-C4' energy: -76.999 flat angles C4'-P-C4' energy: -84.679 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -61.346 Dist. restrs. and SS energy: 9.414 (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: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1050.701229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.701229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.714320 (E_RNA) where: Base-Base interactions energy: -737.404 where: short stacking energy: -301.127 Base-Backbone interact. energy: 1.182 local terms energy: -326.492306 where: bonds (distance) C4'-P energy: -67.749 bonds (distance) P-C4' energy: -55.734 flat angles C4'-P-C4' energy: -72.606 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -86.581 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: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1592.924629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.924629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.424034 (E_RNA) where: Base-Base interactions energy: -1132.693 where: short stacking energy: -425.847 Base-Backbone interact. energy: -1.676 local terms energy: -459.055322 where: bonds (distance) C4'-P energy: -91.113 bonds (distance) P-C4' energy: -93.776 flat angles C4'-P-C4' energy: -92.039 flat angles P-C4'-P energy: -72.396 tors. eta vs tors. theta energy: -109.732 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1526.441412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.441412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.144325 (E_RNA) where: Base-Base interactions energy: -1083.163 where: short stacking energy: -433.167 Base-Backbone interact. energy: 5.544 local terms energy: -449.525368 where: bonds (distance) C4'-P energy: -80.224 bonds (distance) P-C4' energy: -92.698 flat angles C4'-P-C4' energy: -94.697 flat angles P-C4'-P energy: -68.935 tors. eta vs tors. theta energy: -112.971 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1453.403613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.403613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.928577 (E_RNA) where: Base-Base interactions energy: -1018.789 where: short stacking energy: -387.245 Base-Backbone interact. energy: -3.167 local terms energy: -433.972217 where: bonds (distance) C4'-P energy: -95.122 bonds (distance) P-C4' energy: -76.237 flat angles C4'-P-C4' energy: -98.663 flat angles P-C4'-P energy: -58.246 tors. eta vs tors. theta energy: -105.703 Dist. restrs. and SS energy: 2.525 (S_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: 80 Temperature: 1.050000 Total energy: -1445.055682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.055682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.551308 (E_RNA) where: Base-Base interactions energy: -1043.559 where: short stacking energy: -407.379 Base-Backbone interact. energy: -0.997 local terms energy: -400.995633 where: bonds (distance) C4'-P energy: -83.150 bonds (distance) P-C4' energy: -74.255 flat angles C4'-P-C4' energy: -84.515 flat angles P-C4'-P energy: -60.834 tors. eta vs tors. theta energy: -98.242 Dist. restrs. and SS energy: 0.496 (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: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1404.916321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.916321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.943043 (E_RNA) where: Base-Base interactions energy: -1004.555 where: short stacking energy: -387.079 Base-Backbone interact. energy: -3.330 local terms energy: -398.057981 where: bonds (distance) C4'-P energy: -79.994 bonds (distance) P-C4' energy: -80.752 flat angles C4'-P-C4' energy: -88.426 flat angles P-C4'-P energy: -53.305 tors. eta vs tors. theta energy: -95.582 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1295.209855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.209855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.186448 (E_RNA) where: Base-Base interactions energy: -886.288 where: short stacking energy: -353.262 Base-Backbone interact. energy: -2.992 local terms energy: -411.907042 where: bonds (distance) C4'-P energy: -89.980 bonds (distance) P-C4' energy: -81.517 flat angles C4'-P-C4' energy: -93.573 flat angles P-C4'-P energy: -61.629 tors. eta vs tors. theta energy: -85.208 Dist. restrs. and SS energy: 5.977 (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: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1257.819577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.819577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.738096 (E_RNA) where: Base-Base interactions energy: -863.722 where: short stacking energy: -338.701 Base-Backbone interact. energy: -3.597 local terms energy: -396.419340 where: bonds (distance) C4'-P energy: -67.041 bonds (distance) P-C4' energy: -82.088 flat angles C4'-P-C4' energy: -99.839 flat angles P-C4'-P energy: -59.549 tors. eta vs tors. theta energy: -87.902 Dist. restrs. and SS energy: 5.919 (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: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1164.294746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.294746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.802009 (E_RNA) where: Base-Base interactions energy: -816.667 where: short stacking energy: -303.993 Base-Backbone interact. energy: -1.937 local terms energy: -353.198443 where: bonds (distance) C4'-P energy: -64.459 bonds (distance) P-C4' energy: -84.855 flat angles C4'-P-C4' energy: -86.712 flat angles P-C4'-P energy: -47.820 tors. eta vs tors. theta energy: -69.353 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1077.092180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.092180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.766325 (E_RNA) where: Base-Base interactions energy: -763.480 where: short stacking energy: -311.648 Base-Backbone interact. energy: 6.063 local terms energy: -327.348543 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -70.716 flat angles C4'-P-C4' energy: -82.112 flat angles P-C4'-P energy: -55.623 tors. eta vs tors. theta energy: -63.730 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: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -980.695430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.695430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.800689 (E_RNA) where: Base-Base interactions energy: -690.668 where: short stacking energy: -269.507 Base-Backbone interact. energy: 2.509 local terms energy: -310.642219 where: bonds (distance) C4'-P energy: -59.905 bonds (distance) P-C4' energy: -56.594 flat angles C4'-P-C4' energy: -85.573 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -63.713 Dist. restrs. and SS energy: 18.105 (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: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1585.741952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.741952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.124136 (E_RNA) where: Base-Base interactions energy: -1135.772 where: short stacking energy: -428.305 Base-Backbone interact. energy: -0.774 local terms energy: -449.578320 where: bonds (distance) C4'-P energy: -90.430 bonds (distance) P-C4' energy: -87.113 flat angles C4'-P-C4' energy: -95.706 flat angles P-C4'-P energy: -62.198 tors. eta vs tors. theta energy: -114.132 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1534.005000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.005000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.155281 (E_RNA) where: Base-Base interactions energy: -1107.482 where: short stacking energy: -429.591 Base-Backbone interact. energy: 1.959 local terms energy: -429.632384 where: bonds (distance) C4'-P energy: -79.785 bonds (distance) P-C4' energy: -84.729 flat angles C4'-P-C4' energy: -98.841 flat angles P-C4'-P energy: -62.666 tors. eta vs tors. theta energy: -103.611 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1483.232288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.232288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.411353 (E_RNA) where: Base-Base interactions energy: -1028.566 where: short stacking energy: -397.826 Base-Backbone interact. energy: 0.334 local terms energy: -457.179153 where: bonds (distance) C4'-P energy: -91.234 bonds (distance) P-C4' energy: -92.939 flat angles C4'-P-C4' energy: -93.915 flat angles P-C4'-P energy: -77.564 tors. eta vs tors. theta energy: -101.528 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1426.975641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.975641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.364435 (E_RNA) where: Base-Base interactions energy: -1008.372 where: short stacking energy: -400.502 Base-Backbone interact. energy: -1.226 local terms energy: -418.765943 where: bonds (distance) C4'-P energy: -77.805 bonds (distance) P-C4' energy: -94.530 flat angles C4'-P-C4' energy: -91.416 flat angles P-C4'-P energy: -55.503 tors. eta vs tors. theta energy: -99.512 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1380.190966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.190966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.074897 (E_RNA) where: Base-Base interactions energy: -982.818 where: short stacking energy: -387.540 Base-Backbone interact. energy: 0.908 local terms energy: -399.164821 where: bonds (distance) C4'-P energy: -85.758 bonds (distance) P-C4' energy: -80.671 flat angles C4'-P-C4' energy: -91.455 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -95.897 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1271.923592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.923592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.542520 (E_RNA) where: Base-Base interactions energy: -890.593 where: short stacking energy: -358.019 Base-Backbone interact. energy: -1.324 local terms energy: -388.625444 where: bonds (distance) C4'-P energy: -81.758 bonds (distance) P-C4' energy: -70.063 flat angles C4'-P-C4' energy: -83.626 flat angles P-C4'-P energy: -60.761 tors. eta vs tors. theta energy: -92.418 Dist. restrs. and SS energy: 8.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1266.609366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.609366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.331910 (E_RNA) where: Base-Base interactions energy: -857.495 where: short stacking energy: -328.866 Base-Backbone interact. energy: 0.383 local terms energy: -412.219409 where: bonds (distance) C4'-P energy: -88.056 bonds (distance) P-C4' energy: -83.577 flat angles C4'-P-C4' energy: -83.121 flat angles P-C4'-P energy: -62.282 tors. eta vs tors. theta energy: -95.183 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1182.470761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.470761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.183262 (E_RNA) where: Base-Base interactions energy: -847.162 where: short stacking energy: -321.709 Base-Backbone interact. energy: -1.474 local terms energy: -348.547452 where: bonds (distance) C4'-P energy: -71.290 bonds (distance) P-C4' energy: -64.955 flat angles C4'-P-C4' energy: -97.932 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -71.882 Dist. restrs. and SS energy: 14.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1097.195871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.195871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.606140 (E_RNA) where: Base-Base interactions energy: -775.208 where: short stacking energy: -300.035 Base-Backbone interact. energy: 3.074 local terms energy: -338.472438 where: bonds (distance) C4'-P energy: -73.724 bonds (distance) P-C4' energy: -73.078 flat angles C4'-P-C4' energy: -71.775 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -81.860 Dist. restrs. and SS energy: 13.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1017.332237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.332237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.477794 (E_RNA) where: Base-Base interactions energy: -759.807 where: short stacking energy: -301.418 Base-Backbone interact. energy: -0.488 local terms energy: -270.182981 where: bonds (distance) C4'-P energy: -64.746 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -70.709 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 13.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1571.767872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.767872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.532502 (E_RNA) where: Base-Base interactions energy: -1107.051 where: short stacking energy: -453.102 Base-Backbone interact. energy: -4.163 local terms energy: -461.318677 where: bonds (distance) C4'-P energy: -97.149 bonds (distance) P-C4' energy: -85.293 flat angles C4'-P-C4' energy: -93.098 flat angles P-C4'-P energy: -64.938 tors. eta vs tors. theta energy: -120.841 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1543.357409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.357409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.316614 (E_RNA) where: Base-Base interactions energy: -1085.988 where: short stacking energy: -423.512 Base-Backbone interact. energy: -0.937 local terms energy: -457.391754 where: bonds (distance) C4'-P energy: -88.844 bonds (distance) P-C4' energy: -94.910 flat angles C4'-P-C4' energy: -94.071 flat angles P-C4'-P energy: -58.514 tors. eta vs tors. theta energy: -121.053 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1480.432820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.432820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.442387 (E_RNA) where: Base-Base interactions energy: -1021.685 where: short stacking energy: -377.703 Base-Backbone interact. energy: -3.969 local terms energy: -458.788441 where: bonds (distance) C4'-P energy: -84.181 bonds (distance) P-C4' energy: -98.575 flat angles C4'-P-C4' energy: -106.800 flat angles P-C4'-P energy: -64.446 tors. eta vs tors. theta energy: -104.787 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1388.286871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.286871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.077919 (E_RNA) where: Base-Base interactions energy: -988.274 where: short stacking energy: -370.638 Base-Backbone interact. energy: 1.831 local terms energy: -402.634470 where: bonds (distance) C4'-P energy: -88.959 bonds (distance) P-C4' energy: -73.424 flat angles C4'-P-C4' energy: -100.096 flat angles P-C4'-P energy: -44.180 tors. eta vs tors. theta energy: -95.975 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1409.412785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.412785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.643816 (E_RNA) where: Base-Base interactions energy: -1008.753 where: short stacking energy: -384.421 Base-Backbone interact. energy: -3.879 local terms energy: -398.011417 where: bonds (distance) C4'-P energy: -74.929 bonds (distance) P-C4' energy: -77.816 flat angles C4'-P-C4' energy: -86.210 flat angles P-C4'-P energy: -55.989 tors. eta vs tors. theta energy: -103.067 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1298.659858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.659858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.177466 (E_RNA) where: Base-Base interactions energy: -912.145 where: short stacking energy: -373.605 Base-Backbone interact. energy: -1.898 local terms energy: -394.134436 where: bonds (distance) C4'-P energy: -75.230 bonds (distance) P-C4' energy: -84.735 flat angles C4'-P-C4' energy: -83.166 flat angles P-C4'-P energy: -51.514 tors. eta vs tors. theta energy: -99.489 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1262.361816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.361816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.777656 (E_RNA) where: Base-Base interactions energy: -885.056 where: short stacking energy: -348.301 Base-Backbone interact. energy: -0.188 local terms energy: -381.533672 where: bonds (distance) C4'-P energy: -78.348 bonds (distance) P-C4' energy: -79.315 flat angles C4'-P-C4' energy: -80.406 flat angles P-C4'-P energy: -48.732 tors. eta vs tors. theta energy: -94.733 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1131.971246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.971246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.588870 (E_RNA) where: Base-Base interactions energy: -802.964 where: short stacking energy: -308.630 Base-Backbone interact. energy: -1.737 local terms energy: -343.887690 where: bonds (distance) C4'-P energy: -85.051 bonds (distance) P-C4' energy: -73.149 flat angles C4'-P-C4' energy: -66.532 flat angles P-C4'-P energy: -53.041 tors. eta vs tors. theta energy: -66.115 Dist. restrs. and SS energy: 16.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1113.219097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.219097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.717290 (E_RNA) where: Base-Base interactions energy: -812.556 where: short stacking energy: -316.155 Base-Backbone interact. energy: -3.419 local terms energy: -310.742984 where: bonds (distance) C4'-P energy: -63.214 bonds (distance) P-C4' energy: -67.965 flat angles C4'-P-C4' energy: -68.040 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -66.513 Dist. restrs. and SS energy: 13.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1058.149928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.149928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.124468 (E_RNA) where: Base-Base interactions energy: -747.582 where: short stacking energy: -299.008 Base-Backbone interact. energy: -1.876 local terms energy: -315.666415 where: bonds (distance) C4'-P energy: -77.577 bonds (distance) P-C4' energy: -67.338 flat angles C4'-P-C4' energy: -65.105 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -66.912 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: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1567.436609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.436609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.112656 (E_RNA) where: Base-Base interactions energy: -1115.566 where: short stacking energy: -439.380 Base-Backbone interact. energy: -2.482 local terms energy: -450.064698 where: bonds (distance) C4'-P energy: -92.669 bonds (distance) P-C4' energy: -91.041 flat angles C4'-P-C4' energy: -86.606 flat angles P-C4'-P energy: -66.497 tors. eta vs tors. theta energy: -113.252 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1558.364183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.364183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.191455 (E_RNA) where: Base-Base interactions energy: -1117.432 where: short stacking energy: -429.513 Base-Backbone interact. energy: -1.201 local terms energy: -440.558739 where: bonds (distance) C4'-P energy: -85.538 bonds (distance) P-C4' energy: -79.044 flat angles C4'-P-C4' energy: -98.011 flat angles P-C4'-P energy: -64.927 tors. eta vs tors. theta energy: -113.039 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1456.620930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.620930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.672371 (E_RNA) where: Base-Base interactions energy: -1032.564 where: short stacking energy: -388.966 Base-Backbone interact. energy: -1.725 local terms energy: -428.382844 where: bonds (distance) C4'-P energy: -81.723 bonds (distance) P-C4' energy: -88.418 flat angles C4'-P-C4' energy: -99.101 flat angles P-C4'-P energy: -50.615 tors. eta vs tors. theta energy: -108.526 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1449.371856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.371856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.891799 (E_RNA) where: Base-Base interactions energy: -1024.860 where: short stacking energy: -391.517 Base-Backbone interact. energy: -2.180 local terms energy: -423.851572 where: bonds (distance) C4'-P energy: -72.008 bonds (distance) P-C4' energy: -91.976 flat angles C4'-P-C4' energy: -89.511 flat angles P-C4'-P energy: -64.971 tors. eta vs tors. theta energy: -105.385 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: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1369.634761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.634761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.320641 (E_RNA) where: Base-Base interactions energy: -967.645 where: short stacking energy: -377.151 Base-Backbone interact. energy: -0.388 local terms energy: -402.287915 where: bonds (distance) C4'-P energy: -67.027 bonds (distance) P-C4' energy: -94.995 flat angles C4'-P-C4' energy: -93.531 flat angles P-C4'-P energy: -63.440 tors. eta vs tors. theta energy: -83.295 Dist. restrs. and SS energy: 0.686 (S_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: 83 Temperature: 1.150000 Total energy: -1285.596668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.596668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.444529 (E_RNA) where: Base-Base interactions energy: -896.804 where: short stacking energy: -352.903 Base-Backbone interact. energy: 0.295 local terms energy: -396.935469 where: bonds (distance) C4'-P energy: -83.875 bonds (distance) P-C4' energy: -74.613 flat angles C4'-P-C4' energy: -86.252 flat angles P-C4'-P energy: -60.485 tors. eta vs tors. theta energy: -91.710 Dist. restrs. and SS energy: 7.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1270.609885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.609885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.154943 (E_RNA) where: Base-Base interactions energy: -865.767 where: short stacking energy: -357.761 Base-Backbone interact. energy: -3.575 local terms energy: -404.813505 where: bonds (distance) C4'-P energy: -81.013 bonds (distance) P-C4' energy: -82.570 flat angles C4'-P-C4' energy: -92.543 flat angles P-C4'-P energy: -53.069 tors. eta vs tors. theta energy: -95.619 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1116.261547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.261547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.269279 (E_RNA) where: Base-Base interactions energy: -771.649 where: short stacking energy: -295.038 Base-Backbone interact. energy: -2.344 local terms energy: -351.276698 where: bonds (distance) C4'-P energy: -71.950 bonds (distance) P-C4' energy: -76.309 flat angles C4'-P-C4' energy: -96.196 flat angles P-C4'-P energy: -44.661 tors. eta vs tors. theta energy: -62.161 Dist. restrs. and SS energy: 9.008 (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: 83 Temperature: 1.300000 Total energy: -1182.146077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.146077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.147942 (E_RNA) where: Base-Base interactions energy: -817.801 where: short stacking energy: -308.041 Base-Backbone interact. energy: 5.894 local terms energy: -379.240883 where: bonds (distance) C4'-P energy: -76.342 bonds (distance) P-C4' energy: -83.603 flat angles C4'-P-C4' energy: -77.135 flat angles P-C4'-P energy: -60.963 tors. eta vs tors. theta energy: -81.199 Dist. restrs. and SS energy: 9.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1050.447720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.447720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.036010 (E_RNA) where: Base-Base interactions energy: -718.855 where: short stacking energy: -286.630 Base-Backbone interact. energy: -0.085 local terms energy: -337.096036 where: bonds (distance) C4'-P energy: -72.755 bonds (distance) P-C4' energy: -79.568 flat angles C4'-P-C4' energy: -74.212 flat angles P-C4'-P energy: -48.284 tors. eta vs tors. theta energy: -62.277 Dist. restrs. and SS energy: 5.588 (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: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1591.180550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.180550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.802368 (E_RNA) where: Base-Base interactions energy: -1111.253 where: short stacking energy: -430.236 Base-Backbone interact. energy: -3.389 local terms energy: -477.160978 where: bonds (distance) C4'-P energy: -90.023 bonds (distance) P-C4' energy: -93.977 flat angles C4'-P-C4' energy: -95.598 flat angles P-C4'-P energy: -78.030 tors. eta vs tors. theta energy: -119.533 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1544.704428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.704428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.491796 (E_RNA) where: Base-Base interactions energy: -1084.331 where: short stacking energy: -418.532 Base-Backbone interact. energy: -3.152 local terms energy: -458.008813 where: bonds (distance) C4'-P energy: -77.132 bonds (distance) P-C4' energy: -93.327 flat angles C4'-P-C4' energy: -101.289 flat angles P-C4'-P energy: -73.459 tors. eta vs tors. theta energy: -112.802 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1503.946280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.946280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.123228 (E_RNA) where: Base-Base interactions energy: -1085.104 where: short stacking energy: -419.283 Base-Backbone interact. energy: 0.927 local terms energy: -425.946734 where: bonds (distance) C4'-P energy: -100.687 bonds (distance) P-C4' energy: -80.651 flat angles C4'-P-C4' energy: -85.063 flat angles P-C4'-P energy: -58.914 tors. eta vs tors. theta energy: -100.631 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1454.677753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.677753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.790986 (E_RNA) where: Base-Base interactions energy: -1000.042 where: short stacking energy: -380.185 Base-Backbone interact. energy: 0.286 local terms energy: -456.035018 where: bonds (distance) C4'-P energy: -84.157 bonds (distance) P-C4' energy: -94.597 flat angles C4'-P-C4' energy: -105.398 flat angles P-C4'-P energy: -64.643 tors. eta vs tors. theta energy: -107.240 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1364.525558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.525558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.227715 (E_RNA) where: Base-Base interactions energy: -961.173 where: short stacking energy: -367.225 Base-Backbone interact. energy: -4.442 local terms energy: -400.612500 where: bonds (distance) C4'-P energy: -71.212 bonds (distance) P-C4' energy: -87.254 flat angles C4'-P-C4' energy: -82.935 flat angles P-C4'-P energy: -59.626 tors. eta vs tors. theta energy: -99.585 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: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1225.571137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.571137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.843707 (E_RNA) where: Base-Base interactions energy: -851.554 where: short stacking energy: -336.766 Base-Backbone interact. energy: -2.684 local terms energy: -378.605928 where: bonds (distance) C4'-P energy: -81.560 bonds (distance) P-C4' energy: -69.106 flat angles C4'-P-C4' energy: -88.537 flat angles P-C4'-P energy: -54.307 tors. eta vs tors. theta energy: -85.096 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1265.716929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.716929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.490757 (E_RNA) where: Base-Base interactions energy: -879.258 where: short stacking energy: -357.116 Base-Backbone interact. energy: -1.838 local terms energy: -386.394660 where: bonds (distance) C4'-P energy: -90.096 bonds (distance) P-C4' energy: -83.400 flat angles C4'-P-C4' energy: -85.825 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -93.026 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1116.466967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.466967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.068320 (E_RNA) where: Base-Base interactions energy: -819.500 where: short stacking energy: -310.023 Base-Backbone interact. energy: 0.571 local terms energy: -314.139631 where: bonds (distance) C4'-P energy: -53.768 bonds (distance) P-C4' energy: -73.466 flat angles C4'-P-C4' energy: -81.179 flat angles P-C4'-P energy: -43.616 tors. eta vs tors. theta energy: -62.111 Dist. restrs. and SS energy: 16.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1150.194174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.194174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.614491 (E_RNA) where: Base-Base interactions energy: -813.307 where: short stacking energy: -311.594 Base-Backbone interact. energy: 1.027 local terms energy: -344.334420 where: bonds (distance) C4'-P energy: -70.126 bonds (distance) P-C4' energy: -64.419 flat angles C4'-P-C4' energy: -87.409 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -80.935 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1062.132695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.132695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.972936 (E_RNA) where: Base-Base interactions energy: -720.056 where: short stacking energy: -275.809 Base-Backbone interact. energy: -1.740 local terms energy: -349.176358 where: bonds (distance) C4'-P energy: -73.155 bonds (distance) P-C4' energy: -77.652 flat angles C4'-P-C4' energy: -80.296 flat angles P-C4'-P energy: -46.020 tors. eta vs tors. theta energy: -72.054 Dist. restrs. and SS energy: 8.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1585.126230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.126230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.706849 (E_RNA) where: Base-Base interactions energy: -1110.317 where: short stacking energy: -441.144 Base-Backbone interact. energy: -3.820 local terms energy: -472.569300 where: bonds (distance) C4'-P energy: -78.606 bonds (distance) P-C4' energy: -106.387 flat angles C4'-P-C4' energy: -102.392 flat angles P-C4'-P energy: -63.723 tors. eta vs tors. theta energy: -121.462 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: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1516.753685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.753685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.244455 (E_RNA) where: Base-Base interactions energy: -1067.586 where: short stacking energy: -412.484 Base-Backbone interact. energy: -3.270 local terms energy: -450.388331 where: bonds (distance) C4'-P energy: -93.560 bonds (distance) P-C4' energy: -85.436 flat angles C4'-P-C4' energy: -95.983 flat angles P-C4'-P energy: -68.215 tors. eta vs tors. theta energy: -107.194 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1495.256563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.256563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.825356 (E_RNA) where: Base-Base interactions energy: -1066.487 where: short stacking energy: -406.629 Base-Backbone interact. energy: -2.421 local terms energy: -426.916625 where: bonds (distance) C4'-P energy: -84.386 bonds (distance) P-C4' energy: -73.466 flat angles C4'-P-C4' energy: -91.274 flat angles P-C4'-P energy: -62.668 tors. eta vs tors. theta energy: -115.121 Dist. restrs. and SS energy: 0.569 (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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1454.718769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.718769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.674456 (E_RNA) where: Base-Base interactions energy: -1044.613 where: short stacking energy: -382.029 Base-Backbone interact. energy: 3.806 local terms energy: -414.866797 where: bonds (distance) C4'-P energy: -73.856 bonds (distance) P-C4' energy: -73.164 flat angles C4'-P-C4' energy: -94.085 flat angles P-C4'-P energy: -68.428 tors. eta vs tors. theta energy: -105.333 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1380.125244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.125244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.331686 (E_RNA) where: Base-Base interactions energy: -962.548 where: short stacking energy: -378.106 Base-Backbone interact. energy: 2.752 local terms energy: -421.535531 where: bonds (distance) C4'-P energy: -91.827 bonds (distance) P-C4' energy: -87.469 flat angles C4'-P-C4' energy: -95.274 flat angles P-C4'-P energy: -48.051 tors. eta vs tors. theta energy: -98.914 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1287.645226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.645226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.424828 (E_RNA) where: Base-Base interactions energy: -888.525 where: short stacking energy: -379.310 Base-Backbone interact. energy: -1.162 local terms energy: -405.737416 where: bonds (distance) C4'-P energy: -85.267 bonds (distance) P-C4' energy: -80.916 flat angles C4'-P-C4' energy: -93.090 flat angles P-C4'-P energy: -46.274 tors. eta vs tors. theta energy: -100.191 Dist. restrs. and SS energy: 7.780 (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: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1192.629698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.629698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.841021 (E_RNA) where: Base-Base interactions energy: -860.020 where: short stacking energy: -329.693 Base-Backbone interact. energy: -0.151 local terms energy: -336.670006 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -87.408 flat angles C4'-P-C4' energy: -86.928 flat angles P-C4'-P energy: -49.410 tors. eta vs tors. theta energy: -55.467 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1155.485085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.485085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.629421 (E_RNA) where: Base-Base interactions energy: -827.317 where: short stacking energy: -325.443 Base-Backbone interact. energy: 4.823 local terms energy: -347.136008 where: bonds (distance) C4'-P energy: -81.209 bonds (distance) P-C4' energy: -76.713 flat angles C4'-P-C4' energy: -75.195 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -69.968 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: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1097.832142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.832142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.039038 (E_RNA) where: Base-Base interactions energy: -787.096 where: short stacking energy: -306.780 Base-Backbone interact. energy: -2.833 local terms energy: -324.109890 where: bonds (distance) C4'-P energy: -62.381 bonds (distance) P-C4' energy: -77.749 flat angles C4'-P-C4' energy: -77.843 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -53.990 Dist. restrs. and SS energy: 16.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1074.809485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.809485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.779796 (E_RNA) where: Base-Base interactions energy: -732.306 where: short stacking energy: -307.604 Base-Backbone interact. energy: 2.865 local terms energy: -353.338916 where: bonds (distance) C4'-P energy: -81.920 bonds (distance) P-C4' energy: -75.483 flat angles C4'-P-C4' energy: -76.711 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -78.560 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1618.741585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.741585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.741667 (E_RNA) where: Base-Base interactions energy: -1138.610 where: short stacking energy: -444.476 Base-Backbone interact. energy: 0.159 local terms energy: -481.290328 where: bonds (distance) C4'-P energy: -95.589 bonds (distance) P-C4' energy: -92.155 flat angles C4'-P-C4' energy: -105.436 flat angles P-C4'-P energy: -70.731 tors. eta vs tors. theta energy: -117.380 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1534.556841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.556841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.357516 (E_RNA) where: Base-Base interactions energy: -1085.099 where: short stacking energy: -413.169 Base-Backbone interact. energy: -4.989 local terms energy: -450.269361 where: bonds (distance) C4'-P energy: -92.830 bonds (distance) P-C4' energy: -92.694 flat angles C4'-P-C4' energy: -101.433 flat angles P-C4'-P energy: -54.917 tors. eta vs tors. theta energy: -108.395 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: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1507.704847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.704847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.794600 (E_RNA) where: Base-Base interactions energy: -1074.989 where: short stacking energy: -430.410 Base-Backbone interact. energy: 0.970 local terms energy: -435.776309 where: bonds (distance) C4'-P energy: -82.159 bonds (distance) P-C4' energy: -83.560 flat angles C4'-P-C4' energy: -94.442 flat angles P-C4'-P energy: -63.488 tors. eta vs tors. theta energy: -112.127 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1402.028236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.028236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.589426 (E_RNA) where: Base-Base interactions energy: -989.024 where: short stacking energy: -379.515 Base-Backbone interact. energy: -5.330 local terms energy: -408.234814 where: bonds (distance) C4'-P energy: -77.440 bonds (distance) P-C4' energy: -77.273 flat angles C4'-P-C4' energy: -89.718 flat angles P-C4'-P energy: -62.700 tors. eta vs tors. theta energy: -101.105 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1362.781815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.781815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.834360 (E_RNA) where: Base-Base interactions energy: -951.888 where: short stacking energy: -374.224 Base-Backbone interact. energy: 0.366 local terms energy: -412.312269 where: bonds (distance) C4'-P energy: -80.344 bonds (distance) P-C4' energy: -79.574 flat angles C4'-P-C4' energy: -91.902 flat angles P-C4'-P energy: -55.484 tors. eta vs tors. theta energy: -105.008 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1307.186752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.186752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.556351 (E_RNA) where: Base-Base interactions energy: -903.331 where: short stacking energy: -353.415 Base-Backbone interact. energy: -4.136 local terms energy: -403.089469 where: bonds (distance) C4'-P energy: -74.993 bonds (distance) P-C4' energy: -91.429 flat angles C4'-P-C4' energy: -95.651 flat angles P-C4'-P energy: -56.999 tors. eta vs tors. theta energy: -84.019 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1233.584087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.584087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.676045 (E_RNA) where: Base-Base interactions energy: -876.240 where: short stacking energy: -357.613 Base-Backbone interact. energy: 0.270 local terms energy: -369.706242 where: bonds (distance) C4'-P energy: -66.945 bonds (distance) P-C4' energy: -78.974 flat angles C4'-P-C4' energy: -83.796 flat angles P-C4'-P energy: -50.473 tors. eta vs tors. theta energy: -89.518 Dist. restrs. and SS energy: 12.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1125.310895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.310895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.431768 (E_RNA) where: Base-Base interactions energy: -798.757 where: short stacking energy: -310.185 Base-Backbone interact. energy: -3.190 local terms energy: -332.484829 where: bonds (distance) C4'-P energy: -67.099 bonds (distance) P-C4' energy: -89.411 flat angles C4'-P-C4' energy: -75.195 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -70.225 Dist. restrs. and SS energy: 9.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1105.794898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.794898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.314700 (E_RNA) where: Base-Base interactions energy: -769.050 where: short stacking energy: -312.002 Base-Backbone interact. energy: -2.304 local terms energy: -339.960801 where: bonds (distance) C4'-P energy: -61.858 bonds (distance) P-C4' energy: -77.420 flat angles C4'-P-C4' energy: -78.390 flat angles P-C4'-P energy: -51.532 tors. eta vs tors. theta energy: -70.760 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1059.905378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.905378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.253598 (E_RNA) where: Base-Base interactions energy: -757.639 where: short stacking energy: -291.194 Base-Backbone interact. energy: 0.791 local terms energy: -310.405306 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -73.238 flat angles C4'-P-C4' energy: -65.680 flat angles P-C4'-P energy: -61.737 tors. eta vs tors. theta energy: -62.243 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1598.338281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.338281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.718131 (E_RNA) where: Base-Base interactions energy: -1140.288 where: short stacking energy: -440.666 Base-Backbone interact. energy: -3.779 local terms energy: -454.650571 where: bonds (distance) C4'-P energy: -90.553 bonds (distance) P-C4' energy: -94.761 flat angles C4'-P-C4' energy: -105.143 flat angles P-C4'-P energy: -52.463 tors. eta vs tors. theta energy: -111.731 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1528.325129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.325129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.352260 (E_RNA) where: Base-Base interactions energy: -1062.835 where: short stacking energy: -426.876 Base-Backbone interact. energy: -4.969 local terms energy: -461.548758 where: bonds (distance) C4'-P energy: -94.091 bonds (distance) P-C4' energy: -86.932 flat angles C4'-P-C4' energy: -99.157 flat angles P-C4'-P energy: -67.709 tors. eta vs tors. theta energy: -113.659 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1497.968956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.968956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.673960 (E_RNA) where: Base-Base interactions energy: -1062.281 where: short stacking energy: -401.438 Base-Backbone interact. energy: -2.516 local terms energy: -439.877690 where: bonds (distance) C4'-P energy: -89.337 bonds (distance) P-C4' energy: -85.880 flat angles C4'-P-C4' energy: -93.691 flat angles P-C4'-P energy: -60.268 tors. eta vs tors. theta energy: -110.702 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1419.345695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.345695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.500538 (E_RNA) where: Base-Base interactions energy: -987.604 where: short stacking energy: -396.278 Base-Backbone interact. energy: -2.418 local terms energy: -430.478737 where: bonds (distance) C4'-P energy: -78.482 bonds (distance) P-C4' energy: -89.158 flat angles C4'-P-C4' energy: -105.385 flat angles P-C4'-P energy: -61.593 tors. eta vs tors. theta energy: -95.861 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1353.453040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.453040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.121996 (E_RNA) where: Base-Base interactions energy: -929.665 where: short stacking energy: -371.178 Base-Backbone interact. energy: -2.861 local terms energy: -422.596698 where: bonds (distance) C4'-P energy: -93.100 bonds (distance) P-C4' energy: -74.034 flat angles C4'-P-C4' energy: -102.918 flat angles P-C4'-P energy: -61.980 tors. eta vs tors. theta energy: -90.563 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1264.952973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.952973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.313308 (E_RNA) where: Base-Base interactions energy: -899.534 where: short stacking energy: -357.910 Base-Backbone interact. energy: 4.667 local terms energy: -376.446392 where: bonds (distance) C4'-P energy: -75.467 bonds (distance) P-C4' energy: -72.690 flat angles C4'-P-C4' energy: -90.314 flat angles P-C4'-P energy: -48.818 tors. eta vs tors. theta energy: -89.158 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1197.130214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.130214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.228344 (E_RNA) where: Base-Base interactions energy: -835.847 where: short stacking energy: -315.489 Base-Backbone interact. energy: -3.189 local terms energy: -366.192638 where: bonds (distance) C4'-P energy: -75.731 bonds (distance) P-C4' energy: -100.142 flat angles C4'-P-C4' energy: -67.462 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -82.196 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: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1151.997171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.997171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.383786 (E_RNA) where: Base-Base interactions energy: -808.554 where: short stacking energy: -328.270 Base-Backbone interact. energy: -3.277 local terms energy: -351.552768 where: bonds (distance) C4'-P energy: -79.780 bonds (distance) P-C4' energy: -67.496 flat angles C4'-P-C4' energy: -75.050 flat angles P-C4'-P energy: -53.402 tors. eta vs tors. theta energy: -75.825 Dist. restrs. and SS energy: 11.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1076.385706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.385706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.969443 (E_RNA) where: Base-Base interactions energy: -734.856 where: short stacking energy: -274.873 Base-Backbone interact. energy: -0.166 local terms energy: -349.947478 where: bonds (distance) C4'-P energy: -72.525 bonds (distance) P-C4' energy: -67.567 flat angles C4'-P-C4' energy: -79.689 flat angles P-C4'-P energy: -57.974 tors. eta vs tors. theta energy: -72.192 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: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1008.836443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.836443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.461126 (E_RNA) where: Base-Base interactions energy: -724.303 where: short stacking energy: -267.395 Base-Backbone interact. energy: 1.434 local terms energy: -297.592186 where: bonds (distance) C4'-P energy: -60.050 bonds (distance) P-C4' energy: -80.356 flat angles C4'-P-C4' energy: -69.399 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -54.156 Dist. restrs. and SS energy: 11.625 (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: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1604.199812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.199812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.480370 (E_RNA) where: Base-Base interactions energy: -1124.218 where: short stacking energy: -447.110 Base-Backbone interact. energy: 0.860 local terms energy: -481.122574 where: bonds (distance) C4'-P energy: -81.755 bonds (distance) P-C4' energy: -96.703 flat angles C4'-P-C4' energy: -108.299 flat angles P-C4'-P energy: -73.585 tors. eta vs tors. theta energy: -120.781 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1542.303453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.303453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.589169 (E_RNA) where: Base-Base interactions energy: -1084.645 where: short stacking energy: -413.560 Base-Backbone interact. energy: -4.441 local terms energy: -453.503019 where: bonds (distance) C4'-P energy: -85.613 bonds (distance) P-C4' energy: -81.055 flat angles C4'-P-C4' energy: -101.955 flat angles P-C4'-P energy: -74.969 tors. eta vs tors. theta energy: -109.911 Dist. restrs. and SS energy: 0.286 (S_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: -1509.140996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.140996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.671848 (E_RNA) where: Base-Base interactions energy: -1086.993 where: short stacking energy: -424.737 Base-Backbone interact. energy: -2.820 local terms energy: -426.859070 where: bonds (distance) C4'-P energy: -75.098 bonds (distance) P-C4' energy: -93.538 flat angles C4'-P-C4' energy: -89.141 flat angles P-C4'-P energy: -53.913 tors. eta vs tors. theta energy: -115.169 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1398.476612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.476612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.364366 (E_RNA) where: Base-Base interactions energy: -983.661 where: short stacking energy: -387.409 Base-Backbone interact. energy: -1.211 local terms energy: -416.491579 where: bonds (distance) C4'-P energy: -70.883 bonds (distance) P-C4' energy: -87.512 flat angles C4'-P-C4' energy: -98.464 flat angles P-C4'-P energy: -58.220 tors. eta vs tors. theta energy: -101.412 Dist. restrs. and SS energy: 2.888 (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: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1391.451683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.451683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.537237 (E_RNA) where: Base-Base interactions energy: -986.430 where: short stacking energy: -372.496 Base-Backbone interact. energy: -3.039 local terms energy: -403.068991 where: bonds (distance) C4'-P energy: -79.537 bonds (distance) P-C4' energy: -83.150 flat angles C4'-P-C4' energy: -91.402 flat angles P-C4'-P energy: -58.800 tors. eta vs tors. theta energy: -90.180 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1300.178097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.178097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.573190 (E_RNA) where: Base-Base interactions energy: -889.822 where: short stacking energy: -367.345 Base-Backbone interact. energy: -1.624 local terms energy: -411.127185 where: bonds (distance) C4'-P energy: -83.494 bonds (distance) P-C4' energy: -88.710 flat angles C4'-P-C4' energy: -100.970 flat angles P-C4'-P energy: -52.310 tors. eta vs tors. theta energy: -85.643 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1234.395036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.395036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.272997 (E_RNA) where: Base-Base interactions energy: -839.574 where: short stacking energy: -337.127 Base-Backbone interact. energy: -1.976 local terms energy: -401.723472 where: bonds (distance) C4'-P energy: -86.199 bonds (distance) P-C4' energy: -89.114 flat angles C4'-P-C4' energy: -81.591 flat angles P-C4'-P energy: -66.164 tors. eta vs tors. theta energy: -78.655 Dist. restrs. and SS energy: 8.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1160.980969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.980969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.174859 (E_RNA) where: Base-Base interactions energy: -838.026 where: short stacking energy: -322.301 Base-Backbone interact. energy: 0.488 local terms energy: -332.636129 where: bonds (distance) C4'-P energy: -76.285 bonds (distance) P-C4' energy: -78.366 flat angles C4'-P-C4' energy: -71.250 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -62.212 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1099.928475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.928475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.912432 (E_RNA) where: Base-Base interactions energy: -759.747 where: short stacking energy: -298.631 Base-Backbone interact. energy: -1.987 local terms energy: -347.178338 where: bonds (distance) C4'-P energy: -74.109 bonds (distance) P-C4' energy: -77.647 flat angles C4'-P-C4' energy: -78.910 flat angles P-C4'-P energy: -47.301 tors. eta vs tors. theta energy: -69.213 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1038.847137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.847137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.366620 (E_RNA) where: Base-Base interactions energy: -711.891 where: short stacking energy: -267.208 Base-Backbone interact. energy: -0.505 local terms energy: -335.971056 where: bonds (distance) C4'-P energy: -80.470 bonds (distance) P-C4' energy: -90.685 flat angles C4'-P-C4' energy: -80.579 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 9.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1616.411835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.411835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.698081 (E_RNA) where: Base-Base interactions energy: -1147.861 where: short stacking energy: -441.000 Base-Backbone interact. energy: 0.629 local terms energy: -469.465352 where: bonds (distance) C4'-P energy: -83.803 bonds (distance) P-C4' energy: -97.334 flat angles C4'-P-C4' energy: -99.950 flat angles P-C4'-P energy: -69.568 tors. eta vs tors. theta energy: -118.811 Dist. restrs. and SS energy: 0.286 (S_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: -1532.829143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.829143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.460739 (E_RNA) where: Base-Base interactions energy: -1085.172 where: short stacking energy: -409.764 Base-Backbone interact. energy: -5.375 local terms energy: -447.913065 where: bonds (distance) C4'-P energy: -97.182 bonds (distance) P-C4' energy: -86.078 flat angles C4'-P-C4' energy: -90.741 flat angles P-C4'-P energy: -56.664 tors. eta vs tors. theta energy: -117.248 Dist. restrs. and SS energy: 5.632 (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: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1497.064589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.064589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.854432 (E_RNA) where: Base-Base interactions energy: -1066.328 where: short stacking energy: -404.050 Base-Backbone interact. energy: -1.658 local terms energy: -430.867993 where: bonds (distance) C4'-P energy: -81.727 bonds (distance) P-C4' energy: -85.637 flat angles C4'-P-C4' energy: -95.584 flat angles P-C4'-P energy: -65.367 tors. eta vs tors. theta energy: -102.553 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1394.088224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.088224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.046270 (E_RNA) where: Base-Base interactions energy: -965.962 where: short stacking energy: -381.848 Base-Backbone interact. energy: -1.255 local terms energy: -427.829863 where: bonds (distance) C4'-P energy: -78.030 bonds (distance) P-C4' energy: -87.698 flat angles C4'-P-C4' energy: -95.897 flat angles P-C4'-P energy: -67.080 tors. eta vs tors. theta energy: -99.125 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1383.952592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.952592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.920187 (E_RNA) where: Base-Base interactions energy: -978.914 where: short stacking energy: -374.987 Base-Backbone interact. energy: -2.478 local terms energy: -403.528556 where: bonds (distance) C4'-P energy: -81.189 bonds (distance) P-C4' energy: -81.029 flat angles C4'-P-C4' energy: -90.783 flat angles P-C4'-P energy: -53.679 tors. eta vs tors. theta energy: -96.848 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: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1308.196221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.196221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.220044 (E_RNA) where: Base-Base interactions energy: -909.271 where: short stacking energy: -335.840 Base-Backbone interact. energy: -1.052 local terms energy: -399.896947 where: bonds (distance) C4'-P energy: -77.407 bonds (distance) P-C4' energy: -83.711 flat angles C4'-P-C4' energy: -90.328 flat angles P-C4'-P energy: -48.030 tors. eta vs tors. theta energy: -100.421 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1167.182399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.182399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.452285 (E_RNA) where: Base-Base interactions energy: -806.270 where: short stacking energy: -328.037 Base-Backbone interact. energy: -3.684 local terms energy: -367.497598 where: bonds (distance) C4'-P energy: -84.712 bonds (distance) P-C4' energy: -83.092 flat angles C4'-P-C4' energy: -77.180 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -82.255 Dist. restrs. and SS energy: 10.270 (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: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1121.448794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.448794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.373850 (E_RNA) where: Base-Base interactions energy: -798.075 where: short stacking energy: -312.551 Base-Backbone interact. energy: 2.205 local terms energy: -335.503487 where: bonds (distance) C4'-P energy: -71.479 bonds (distance) P-C4' energy: -84.294 flat angles C4'-P-C4' energy: -81.100 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -66.541 Dist. restrs. and SS energy: 9.925 (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: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1103.912449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.912449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.873720 (E_RNA) where: Base-Base interactions energy: -760.377 where: short stacking energy: -317.538 Base-Backbone interact. energy: 1.698 local terms energy: -351.194926 where: bonds (distance) C4'-P energy: -64.714 bonds (distance) P-C4' energy: -74.034 flat angles C4'-P-C4' energy: -72.201 flat angles P-C4'-P energy: -59.380 tors. eta vs tors. theta energy: -80.866 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1009.081922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.081922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.794243 (E_RNA) where: Base-Base interactions energy: -713.181 where: short stacking energy: -288.071 Base-Backbone interact. energy: 6.691 local terms energy: -320.304183 where: bonds (distance) C4'-P energy: -76.512 bonds (distance) P-C4' energy: -68.623 flat angles C4'-P-C4' energy: -69.681 flat angles P-C4'-P energy: -47.896 tors. eta vs tors. theta energy: -57.592 Dist. restrs. and SS energy: 17.712 (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: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1606.557401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.557401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.175237 (E_RNA) where: Base-Base interactions energy: -1124.123 where: short stacking energy: -428.457 Base-Backbone interact. energy: -2.726 local terms energy: -480.325621 where: bonds (distance) C4'-P energy: -95.509 bonds (distance) P-C4' energy: -91.850 flat angles C4'-P-C4' energy: -108.225 flat angles P-C4'-P energy: -68.565 tors. eta vs tors. theta energy: -116.177 Dist. restrs. and SS energy: 0.618 (S_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: -1515.643044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.643044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.863455 (E_RNA) where: Base-Base interactions energy: -1064.120 where: short stacking energy: -427.257 Base-Backbone interact. energy: -2.101 local terms energy: -455.642294 where: bonds (distance) C4'-P energy: -91.033 bonds (distance) P-C4' energy: -82.876 flat angles C4'-P-C4' energy: -101.180 flat angles P-C4'-P energy: -66.316 tors. eta vs tors. theta energy: -114.238 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: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1524.278884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.278884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.938007 (E_RNA) where: Base-Base interactions energy: -1070.638 where: short stacking energy: -413.034 Base-Backbone interact. energy: -1.212 local terms energy: -454.087876 where: bonds (distance) C4'-P energy: -92.503 bonds (distance) P-C4' energy: -91.163 flat angles C4'-P-C4' energy: -92.377 flat angles P-C4'-P energy: -64.466 tors. eta vs tors. theta energy: -113.579 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1395.034557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.034557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.669331 (E_RNA) where: Base-Base interactions energy: -985.721 where: short stacking energy: -386.222 Base-Backbone interact. energy: -2.245 local terms energy: -407.703135 where: bonds (distance) C4'-P energy: -76.023 bonds (distance) P-C4' energy: -87.765 flat angles C4'-P-C4' energy: -100.089 flat angles P-C4'-P energy: -52.226 tors. eta vs tors. theta energy: -91.599 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1417.590901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.590901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.364264 (E_RNA) where: Base-Base interactions energy: -998.761 where: short stacking energy: -389.656 Base-Backbone interact. energy: -3.003 local terms energy: -416.600646 where: bonds (distance) C4'-P energy: -75.760 bonds (distance) P-C4' energy: -85.970 flat angles C4'-P-C4' energy: -103.710 flat angles P-C4'-P energy: -60.698 tors. eta vs tors. theta energy: -90.463 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1319.836357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.836357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.324574 (E_RNA) where: Base-Base interactions energy: -947.663 where: short stacking energy: -380.152 Base-Backbone interact. energy: -4.202 local terms energy: -370.459137 where: bonds (distance) C4'-P energy: -63.508 bonds (distance) P-C4' energy: -82.390 flat angles C4'-P-C4' energy: -81.106 flat angles P-C4'-P energy: -54.919 tors. eta vs tors. theta energy: -88.536 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: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1218.195460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.195460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.867663 (E_RNA) where: Base-Base interactions energy: -868.607 where: short stacking energy: -338.648 Base-Backbone interact. energy: -1.843 local terms energy: -353.417420 where: bonds (distance) C4'-P energy: -57.134 bonds (distance) P-C4' energy: -87.968 flat angles C4'-P-C4' energy: -85.524 flat angles P-C4'-P energy: -45.330 tors. eta vs tors. theta energy: -77.462 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1135.264761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.264761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.582077 (E_RNA) where: Base-Base interactions energy: -795.190 where: short stacking energy: -328.019 Base-Backbone interact. energy: 0.343 local terms energy: -349.735409 where: bonds (distance) C4'-P energy: -77.059 bonds (distance) P-C4' energy: -65.046 flat angles C4'-P-C4' energy: -81.793 flat angles P-C4'-P energy: -47.225 tors. eta vs tors. theta energy: -78.613 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: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1096.502652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.502652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.946232 (E_RNA) where: Base-Base interactions energy: -770.313 where: short stacking energy: -306.600 Base-Backbone interact. energy: -0.101 local terms energy: -337.533065 where: bonds (distance) C4'-P energy: -65.582 bonds (distance) P-C4' energy: -66.235 flat angles C4'-P-C4' energy: -66.207 flat angles P-C4'-P energy: -54.241 tors. eta vs tors. theta energy: -85.268 Dist. restrs. and SS energy: 11.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1056.328449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.328449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.959207 (E_RNA) where: Base-Base interactions energy: -731.798 where: short stacking energy: -271.456 Base-Backbone interact. energy: 2.637 local terms energy: -345.798541 where: bonds (distance) C4'-P energy: -69.165 bonds (distance) P-C4' energy: -81.381 flat angles C4'-P-C4' energy: -76.237 flat angles P-C4'-P energy: -56.439 tors. eta vs tors. theta energy: -62.576 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: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1608.220514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.220514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.624519 (E_RNA) where: Base-Base interactions energy: -1160.099 where: short stacking energy: -446.887 Base-Backbone interact. energy: 0.328 local terms energy: -448.853203 where: bonds (distance) C4'-P energy: -87.743 bonds (distance) P-C4' energy: -89.235 flat angles C4'-P-C4' energy: -92.370 flat angles P-C4'-P energy: -73.325 tors. eta vs tors. theta energy: -106.180 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1557.681611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.681611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.713303 (E_RNA) where: Base-Base interactions energy: -1112.766 where: short stacking energy: -424.371 Base-Backbone interact. energy: -3.114 local terms energy: -442.832532 where: bonds (distance) C4'-P energy: -96.616 bonds (distance) P-C4' energy: -86.899 flat angles C4'-P-C4' energy: -95.705 flat angles P-C4'-P energy: -49.860 tors. eta vs tors. theta energy: -113.752 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1473.530996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.530996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.117095 (E_RNA) where: Base-Base interactions energy: -1030.788 where: short stacking energy: -413.192 Base-Backbone interact. energy: -2.279 local terms energy: -450.049954 where: bonds (distance) C4'-P energy: -76.117 bonds (distance) P-C4' energy: -98.711 flat angles C4'-P-C4' energy: -99.038 flat angles P-C4'-P energy: -59.753 tors. eta vs tors. theta energy: -116.431 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: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1402.645311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.645311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.827216 (E_RNA) where: Base-Base interactions energy: -993.628 where: short stacking energy: -378.888 Base-Backbone interact. energy: -4.799 local terms energy: -405.400252 where: bonds (distance) C4'-P energy: -88.871 bonds (distance) P-C4' energy: -80.259 flat angles C4'-P-C4' energy: -91.867 flat angles P-C4'-P energy: -52.255 tors. eta vs tors. theta energy: -92.148 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1381.546142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.546142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.611220 (E_RNA) where: Base-Base interactions energy: -956.573 where: short stacking energy: -349.329 Base-Backbone interact. energy: -1.953 local terms energy: -424.085039 where: bonds (distance) C4'-P energy: -86.693 bonds (distance) P-C4' energy: -91.721 flat angles C4'-P-C4' energy: -88.894 flat angles P-C4'-P energy: -61.454 tors. eta vs tors. theta energy: -95.324 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: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1303.640150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.640150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.641211 (E_RNA) where: Base-Base interactions energy: -908.937 where: short stacking energy: -363.238 Base-Backbone interact. energy: -5.088 local terms energy: -395.615447 where: bonds (distance) C4'-P energy: -69.851 bonds (distance) P-C4' energy: -81.894 flat angles C4'-P-C4' energy: -94.226 flat angles P-C4'-P energy: -64.258 tors. eta vs tors. theta energy: -85.385 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1161.893062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.893062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.900334 (E_RNA) where: Base-Base interactions energy: -823.825 where: short stacking energy: -321.068 Base-Backbone interact. energy: -0.145 local terms energy: -343.929640 where: bonds (distance) C4'-P energy: -90.419 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -81.226 flat angles P-C4'-P energy: -49.906 tors. eta vs tors. theta energy: -63.635 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1138.492227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.492227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.711670 (E_RNA) where: Base-Base interactions energy: -775.738 where: short stacking energy: -307.161 Base-Backbone interact. energy: -2.800 local terms energy: -363.174011 where: bonds (distance) C4'-P energy: -87.393 bonds (distance) P-C4' energy: -80.297 flat angles C4'-P-C4' energy: -83.878 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -72.287 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1071.899546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.899546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.877694 (E_RNA) where: Base-Base interactions energy: -747.201 where: short stacking energy: -280.659 Base-Backbone interact. energy: 0.028 local terms energy: -334.704276 where: bonds (distance) C4'-P energy: -68.871 bonds (distance) P-C4' energy: -81.677 flat angles C4'-P-C4' energy: -67.483 flat angles P-C4'-P energy: -53.197 tors. eta vs tors. theta energy: -63.477 Dist. restrs. and SS energy: 9.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -996.657253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.657253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.912299 (E_RNA) where: Base-Base interactions energy: -706.846 where: short stacking energy: -265.805 Base-Backbone interact. energy: -0.144 local terms energy: -306.922531 where: bonds (distance) C4'-P energy: -73.057 bonds (distance) P-C4' energy: -67.026 flat angles C4'-P-C4' energy: -71.303 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -55.765 Dist. restrs. and SS energy: 17.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1612.513917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.513917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.382158 (E_RNA) where: Base-Base interactions energy: -1117.904 where: short stacking energy: -450.229 Base-Backbone interact. energy: -2.112 local terms energy: -493.365695 where: bonds (distance) C4'-P energy: -85.990 bonds (distance) P-C4' energy: -108.113 flat angles C4'-P-C4' energy: -102.315 flat angles P-C4'-P energy: -75.747 tors. eta vs tors. theta energy: -121.201 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1558.096520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.096520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.388642 (E_RNA) where: Base-Base interactions energy: -1090.145 where: short stacking energy: -428.696 Base-Backbone interact. energy: -3.391 local terms energy: -466.852777 where: bonds (distance) C4'-P energy: -92.935 bonds (distance) P-C4' energy: -86.982 flat angles C4'-P-C4' energy: -101.550 flat angles P-C4'-P energy: -68.138 tors. eta vs tors. theta energy: -117.248 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1501.731336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.731336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.545912 (E_RNA) where: Base-Base interactions energy: -1053.446 where: short stacking energy: -418.278 Base-Backbone interact. energy: -0.722 local terms energy: -456.378449 where: bonds (distance) C4'-P energy: -77.902 bonds (distance) P-C4' energy: -100.530 flat angles C4'-P-C4' energy: -98.753 flat angles P-C4'-P energy: -59.988 tors. eta vs tors. theta energy: -119.206 Dist. restrs. and SS energy: 8.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1403.594003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.594003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.967755 (E_RNA) where: Base-Base interactions energy: -983.371 where: short stacking energy: -391.121 Base-Backbone interact. energy: -0.700 local terms energy: -420.896298 where: bonds (distance) C4'-P energy: -88.562 bonds (distance) P-C4' energy: -79.159 flat angles C4'-P-C4' energy: -98.758 flat angles P-C4'-P energy: -58.235 tors. eta vs tors. theta energy: -96.182 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1375.565162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.565162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.581338 (E_RNA) where: Base-Base interactions energy: -974.566 where: short stacking energy: -376.960 Base-Backbone interact. energy: -2.629 local terms energy: -399.386795 where: bonds (distance) C4'-P energy: -76.988 bonds (distance) P-C4' energy: -86.010 flat angles C4'-P-C4' energy: -80.694 flat angles P-C4'-P energy: -59.239 tors. eta vs tors. theta energy: -96.455 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1262.565665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.565665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.509090 (E_RNA) where: Base-Base interactions energy: -891.728 where: short stacking energy: -344.324 Base-Backbone interact. energy: -0.227 local terms energy: -373.554425 where: bonds (distance) C4'-P energy: -76.603 bonds (distance) P-C4' energy: -85.394 flat angles C4'-P-C4' energy: -67.885 flat angles P-C4'-P energy: -53.344 tors. eta vs tors. theta energy: -90.329 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: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1216.150505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.150505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.030887 (E_RNA) where: Base-Base interactions energy: -847.561 where: short stacking energy: -308.196 Base-Backbone interact. energy: -1.923 local terms energy: -373.546909 where: bonds (distance) C4'-P energy: -77.565 bonds (distance) P-C4' energy: -78.114 flat angles C4'-P-C4' energy: -93.928 flat angles P-C4'-P energy: -53.012 tors. eta vs tors. theta energy: -70.928 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1124.757215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.757215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.864439 (E_RNA) where: Base-Base interactions energy: -790.699 where: short stacking energy: -315.077 Base-Backbone interact. energy: -1.091 local terms energy: -344.074203 where: bonds (distance) C4'-P energy: -73.282 bonds (distance) P-C4' energy: -93.376 flat angles C4'-P-C4' energy: -64.652 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -70.731 Dist. restrs. and SS energy: 11.107 (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: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1051.128492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.128492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.583490 (E_RNA) where: Base-Base interactions energy: -727.247 where: short stacking energy: -297.416 Base-Backbone interact. energy: -1.481 local terms energy: -330.856107 where: bonds (distance) C4'-P energy: -58.489 bonds (distance) P-C4' energy: -72.684 flat angles C4'-P-C4' energy: -82.284 flat angles P-C4'-P energy: -45.100 tors. eta vs tors. theta energy: -72.299 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: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -998.977251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.977251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.441158 (E_RNA) where: Base-Base interactions energy: -683.585 where: short stacking energy: -290.093 Base-Backbone interact. energy: -3.963 local terms energy: -335.893155 where: bonds (distance) C4'-P energy: -58.978 bonds (distance) P-C4' energy: -77.578 flat angles C4'-P-C4' energy: -83.317 flat angles P-C4'-P energy: -55.823 tors. eta vs tors. theta energy: -60.197 Dist. restrs. and SS energy: 24.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1619.174018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.174018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.705125 (E_RNA) where: Base-Base interactions energy: -1149.499 where: short stacking energy: -460.194 Base-Backbone interact. energy: -3.295 local terms energy: -466.910894 where: bonds (distance) C4'-P energy: -83.933 bonds (distance) P-C4' energy: -91.859 flat angles C4'-P-C4' energy: -107.015 flat angles P-C4'-P energy: -66.161 tors. eta vs tors. theta energy: -117.943 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1563.392063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.392063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.972364 (E_RNA) where: Base-Base interactions energy: -1114.567 where: short stacking energy: -442.621 Base-Backbone interact. energy: 2.010 local terms energy: -452.415612 where: bonds (distance) C4'-P energy: -89.368 bonds (distance) P-C4' energy: -78.687 flat angles C4'-P-C4' energy: -107.571 flat angles P-C4'-P energy: -62.750 tors. eta vs tors. theta energy: -114.040 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: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1468.907900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.907900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.976631 (E_RNA) where: Base-Base interactions energy: -1039.527 where: short stacking energy: -412.984 Base-Backbone interact. energy: -0.020 local terms energy: -436.429612 where: bonds (distance) C4'-P energy: -89.524 bonds (distance) P-C4' energy: -78.676 flat angles C4'-P-C4' energy: -91.670 flat angles P-C4'-P energy: -63.922 tors. eta vs tors. theta energy: -112.638 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: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1427.259294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.259294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.883815 (E_RNA) where: Base-Base interactions energy: -997.266 where: short stacking energy: -379.432 Base-Backbone interact. energy: -1.271 local terms energy: -429.347145 where: bonds (distance) C4'-P energy: -88.337 bonds (distance) P-C4' energy: -83.991 flat angles C4'-P-C4' energy: -98.077 flat angles P-C4'-P energy: -67.853 tors. eta vs tors. theta energy: -91.089 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1347.383516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.383516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.632239 (E_RNA) where: Base-Base interactions energy: -936.927 where: short stacking energy: -365.972 Base-Backbone interact. energy: -0.066 local terms energy: -411.639409 where: bonds (distance) C4'-P energy: -77.577 bonds (distance) P-C4' energy: -77.764 flat angles C4'-P-C4' energy: -93.909 flat angles P-C4'-P energy: -58.265 tors. eta vs tors. theta energy: -104.124 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1249.753651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.753651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.869654 (E_RNA) where: Base-Base interactions energy: -880.036 where: short stacking energy: -345.004 Base-Backbone interact. energy: 2.769 local terms energy: -376.602680 where: bonds (distance) C4'-P energy: -83.652 bonds (distance) P-C4' energy: -86.763 flat angles C4'-P-C4' energy: -78.712 flat angles P-C4'-P energy: -47.318 tors. eta vs tors. theta energy: -80.158 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1219.549281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.549281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.310554 (E_RNA) where: Base-Base interactions energy: -862.106 where: short stacking energy: -337.846 Base-Backbone interact. energy: -1.298 local terms energy: -361.906787 where: bonds (distance) C4'-P energy: -71.137 bonds (distance) P-C4' energy: -70.300 flat angles C4'-P-C4' energy: -82.414 flat angles P-C4'-P energy: -63.608 tors. eta vs tors. theta energy: -74.448 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1187.744468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.744468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.929120 (E_RNA) where: Base-Base interactions energy: -830.233 where: short stacking energy: -328.517 Base-Backbone interact. energy: 6.489 local terms energy: -369.185279 where: bonds (distance) C4'-P energy: -74.274 bonds (distance) P-C4' energy: -84.711 flat angles C4'-P-C4' energy: -90.272 flat angles P-C4'-P energy: -43.625 tors. eta vs tors. theta energy: -76.304 Dist. restrs. and SS energy: 5.185 (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: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1093.608321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.608321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.752220 (E_RNA) where: Base-Base interactions energy: -760.664 where: short stacking energy: -297.427 Base-Backbone interact. energy: -0.627 local terms energy: -342.461002 where: bonds (distance) C4'-P energy: -60.822 bonds (distance) P-C4' energy: -93.219 flat angles C4'-P-C4' energy: -69.106 flat angles P-C4'-P energy: -57.491 tors. eta vs tors. theta energy: -61.822 Dist. restrs. and SS energy: 10.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1027.082160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.082160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.582290 (E_RNA) where: Base-Base interactions energy: -703.300 where: short stacking energy: -252.700 Base-Backbone interact. energy: -2.393 local terms energy: -330.888553 where: bonds (distance) C4'-P energy: -72.691 bonds (distance) P-C4' energy: -73.499 flat angles C4'-P-C4' energy: -78.268 flat angles P-C4'-P energy: -51.978 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: 9.500 (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: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1611.188442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.188442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.134233 (E_RNA) where: Base-Base interactions energy: -1167.552 where: short stacking energy: -442.517 Base-Backbone interact. energy: -1.639 local terms energy: -442.943293 where: bonds (distance) C4'-P energy: -87.224 bonds (distance) P-C4' energy: -80.386 flat angles C4'-P-C4' energy: -95.217 flat angles P-C4'-P energy: -59.862 tors. eta vs tors. theta energy: -120.254 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1544.296076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.296076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.840265 (E_RNA) where: Base-Base interactions energy: -1100.968 where: short stacking energy: -417.185 Base-Backbone interact. energy: -1.171 local terms energy: -443.702111 where: bonds (distance) C4'-P energy: -93.912 bonds (distance) P-C4' energy: -81.663 flat angles C4'-P-C4' energy: -91.697 flat angles P-C4'-P energy: -58.222 tors. eta vs tors. theta energy: -118.210 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: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1495.357123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.357123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.469480 (E_RNA) where: Base-Base interactions energy: -1060.065 where: short stacking energy: -413.962 Base-Backbone interact. energy: -2.535 local terms energy: -440.869239 where: bonds (distance) C4'-P energy: -81.759 bonds (distance) P-C4' energy: -79.864 flat angles C4'-P-C4' energy: -95.690 flat angles P-C4'-P energy: -66.127 tors. eta vs tors. theta energy: -117.429 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1403.869452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.869452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.116494 (E_RNA) where: Base-Base interactions energy: -972.597 where: short stacking energy: -381.397 Base-Backbone interact. energy: -2.979 local terms energy: -429.541041 where: bonds (distance) C4'-P energy: -77.138 bonds (distance) P-C4' energy: -80.360 flat angles C4'-P-C4' energy: -103.817 flat angles P-C4'-P energy: -71.433 tors. eta vs tors. theta energy: -96.794 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: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1380.527126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.527126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.894296 (E_RNA) where: Base-Base interactions energy: -958.218 where: short stacking energy: -348.757 Base-Backbone interact. energy: -2.867 local terms energy: -419.809238 where: bonds (distance) C4'-P energy: -79.472 bonds (distance) P-C4' energy: -98.444 flat angles C4'-P-C4' energy: -92.055 flat angles P-C4'-P energy: -63.650 tors. eta vs tors. theta energy: -86.188 Dist. restrs. and SS energy: 0.367 (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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1280.007998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.007998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.886069 (E_RNA) where: Base-Base interactions energy: -882.664 where: short stacking energy: -347.273 Base-Backbone interact. energy: 1.294 local terms energy: -405.516222 where: bonds (distance) C4'-P energy: -78.784 bonds (distance) P-C4' energy: -74.774 flat angles C4'-P-C4' energy: -98.463 flat angles P-C4'-P energy: -59.166 tors. eta vs tors. theta energy: -94.330 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1265.655088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.655088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.821880 (E_RNA) where: Base-Base interactions energy: -885.889 where: short stacking energy: -368.216 Base-Backbone interact. energy: 2.948 local terms energy: -385.881022 where: bonds (distance) C4'-P energy: -82.930 bonds (distance) P-C4' energy: -73.565 flat angles C4'-P-C4' energy: -66.205 flat angles P-C4'-P energy: -57.292 tors. eta vs tors. theta energy: -105.889 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: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1157.220083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.220083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.563061 (E_RNA) where: Base-Base interactions energy: -824.934 where: short stacking energy: -315.174 Base-Backbone interact. energy: -2.192 local terms energy: -336.437638 where: bonds (distance) C4'-P energy: -55.968 bonds (distance) P-C4' energy: -85.472 flat angles C4'-P-C4' energy: -73.465 flat angles P-C4'-P energy: -46.263 tors. eta vs tors. theta energy: -75.270 Dist. restrs. and SS energy: 6.343 (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: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1077.137677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.137677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.293977 (E_RNA) where: Base-Base interactions energy: -768.161 where: short stacking energy: -314.707 Base-Backbone interact. energy: 0.873 local terms energy: -319.005414 where: bonds (distance) C4'-P energy: -77.313 bonds (distance) P-C4' energy: -75.757 flat angles C4'-P-C4' energy: -72.357 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -62.722 Dist. restrs. and SS energy: 9.156 (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: 94 Temperature: 1.350000 Total energy: -1067.258194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.258194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.402081 (E_RNA) where: Base-Base interactions energy: -743.995 where: short stacking energy: -286.252 Base-Backbone interact. energy: -1.195 local terms energy: -336.212042 where: bonds (distance) C4'-P energy: -76.192 bonds (distance) P-C4' energy: -71.860 flat angles C4'-P-C4' energy: -77.034 flat angles P-C4'-P energy: -45.014 tors. eta vs tors. theta energy: -66.111 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: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1609.724106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.724106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.763841 (E_RNA) where: Base-Base interactions energy: -1142.127 where: short stacking energy: -444.465 Base-Backbone interact. energy: -2.115 local terms energy: -466.521831 where: bonds (distance) C4'-P energy: -81.043 bonds (distance) P-C4' energy: -90.749 flat angles C4'-P-C4' energy: -96.195 flat angles P-C4'-P energy: -73.034 tors. eta vs tors. theta energy: -125.501 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1558.162119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.162119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.190386 (E_RNA) where: Base-Base interactions energy: -1105.251 where: short stacking energy: -445.145 Base-Backbone interact. energy: -1.269 local terms energy: -463.670302 where: bonds (distance) C4'-P energy: -85.933 bonds (distance) P-C4' energy: -90.590 flat angles C4'-P-C4' energy: -91.021 flat angles P-C4'-P energy: -66.378 tors. eta vs tors. theta energy: -129.748 Dist. restrs. and SS energy: 12.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1509.809710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.809710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.480845 (E_RNA) where: Base-Base interactions energy: -1072.726 where: short stacking energy: -410.086 Base-Backbone interact. energy: 2.724 local terms energy: -440.478701 where: bonds (distance) C4'-P energy: -85.945 bonds (distance) P-C4' energy: -81.111 flat angles C4'-P-C4' energy: -96.443 flat angles P-C4'-P energy: -60.856 tors. eta vs tors. theta energy: -116.124 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1409.285057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.285057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.251452 (E_RNA) where: Base-Base interactions energy: -952.232 where: short stacking energy: -400.015 Base-Backbone interact. energy: -1.990 local terms energy: -456.029572 where: bonds (distance) C4'-P energy: -95.728 bonds (distance) P-C4' energy: -92.345 flat angles C4'-P-C4' energy: -98.984 flat angles P-C4'-P energy: -65.537 tors. eta vs tors. theta energy: -103.437 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1384.246316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.246316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.736761 (E_RNA) where: Base-Base interactions energy: -969.418 where: short stacking energy: -374.002 Base-Backbone interact. energy: -0.904 local terms energy: -414.414478 where: bonds (distance) C4'-P energy: -81.129 bonds (distance) P-C4' energy: -76.040 flat angles C4'-P-C4' energy: -93.339 flat angles P-C4'-P energy: -63.110 tors. eta vs tors. theta energy: -100.796 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1323.965137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.965137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.181027 (E_RNA) where: Base-Base interactions energy: -919.855 where: short stacking energy: -364.544 Base-Backbone interact. energy: -1.100 local terms energy: -405.226847 where: bonds (distance) C4'-P energy: -63.451 bonds (distance) P-C4' energy: -75.322 flat angles C4'-P-C4' energy: -101.027 flat angles P-C4'-P energy: -59.274 tors. eta vs tors. theta energy: -106.153 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: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1240.397847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.397847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.191375 (E_RNA) where: Base-Base interactions energy: -877.148 where: short stacking energy: -354.477 Base-Backbone interact. energy: -1.796 local terms energy: -367.246675 where: bonds (distance) C4'-P energy: -66.930 bonds (distance) P-C4' energy: -70.668 flat angles C4'-P-C4' energy: -89.815 flat angles P-C4'-P energy: -50.633 tors. eta vs tors. theta energy: -89.200 Dist. restrs. and SS energy: 5.794 (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: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1173.796802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.796802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.877926 (E_RNA) where: Base-Base interactions energy: -833.478 where: short stacking energy: -329.284 Base-Backbone interact. energy: 3.858 local terms energy: -349.258012 where: bonds (distance) C4'-P energy: -72.824 bonds (distance) P-C4' energy: -75.080 flat angles C4'-P-C4' energy: -79.989 flat angles P-C4'-P energy: -49.530 tors. eta vs tors. theta energy: -71.835 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: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1102.636318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.636318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.873173 (E_RNA) where: Base-Base interactions energy: -754.888 where: short stacking energy: -326.545 Base-Backbone interact. energy: -2.685 local terms energy: -354.300054 where: bonds (distance) C4'-P energy: -85.546 bonds (distance) P-C4' energy: -81.257 flat angles C4'-P-C4' energy: -65.982 flat angles P-C4'-P energy: -48.101 tors. eta vs tors. theta energy: -73.415 Dist. restrs. and SS energy: 9.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1043.589734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.589734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.535806 (E_RNA) where: Base-Base interactions energy: -714.250 where: short stacking energy: -287.176 Base-Backbone interact. energy: -3.399 local terms energy: -337.887098 where: bonds (distance) C4'-P energy: -63.167 bonds (distance) P-C4' energy: -80.627 flat angles C4'-P-C4' energy: -81.182 flat angles P-C4'-P energy: -49.361 tors. eta vs tors. theta energy: -63.550 Dist. restrs. and SS energy: 11.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1601.356610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.356610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.195096 (E_RNA) where: Base-Base interactions energy: -1127.966 where: short stacking energy: -440.469 Base-Backbone interact. energy: -2.191 local terms energy: -472.037938 where: bonds (distance) C4'-P energy: -81.957 bonds (distance) P-C4' energy: -103.122 flat angles C4'-P-C4' energy: -104.191 flat angles P-C4'-P energy: -64.933 tors. eta vs tors. theta energy: -117.835 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: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1553.493897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.493897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.889290 (E_RNA) where: Base-Base interactions energy: -1092.528 where: short stacking energy: -445.464 Base-Backbone interact. energy: -0.997 local terms energy: -467.364208 where: bonds (distance) C4'-P energy: -81.461 bonds (distance) P-C4' energy: -98.389 flat angles C4'-P-C4' energy: -94.177 flat angles P-C4'-P energy: -70.709 tors. eta vs tors. theta energy: -122.629 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1491.001147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.001147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.945004 (E_RNA) where: Base-Base interactions energy: -1046.834 where: short stacking energy: -417.587 Base-Backbone interact. energy: 1.124 local terms energy: -446.235140 where: bonds (distance) C4'-P energy: -79.016 bonds (distance) P-C4' energy: -99.129 flat angles C4'-P-C4' energy: -87.023 flat angles P-C4'-P energy: -65.166 tors. eta vs tors. theta energy: -115.902 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: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1406.762492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.762492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.149390 (E_RNA) where: Base-Base interactions energy: -979.658 where: short stacking energy: -396.099 Base-Backbone interact. energy: 0.411 local terms energy: -428.902519 where: bonds (distance) C4'-P energy: -72.730 bonds (distance) P-C4' energy: -92.539 flat angles C4'-P-C4' energy: -99.220 flat angles P-C4'-P energy: -61.761 tors. eta vs tors. theta energy: -102.652 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: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1409.923013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.923013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.236064 (E_RNA) where: Base-Base interactions energy: -981.406 where: short stacking energy: -367.166 Base-Backbone interact. energy: -3.665 local terms energy: -426.164667 where: bonds (distance) C4'-P energy: -82.039 bonds (distance) P-C4' energy: -93.873 flat angles C4'-P-C4' energy: -85.798 flat angles P-C4'-P energy: -57.448 tors. eta vs tors. theta energy: -107.006 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1299.895513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.895513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.524733 (E_RNA) where: Base-Base interactions energy: -898.630 where: short stacking energy: -360.548 Base-Backbone interact. energy: 1.738 local terms energy: -406.632156 where: bonds (distance) C4'-P energy: -88.042 bonds (distance) P-C4' energy: -78.871 flat angles C4'-P-C4' energy: -90.531 flat angles P-C4'-P energy: -51.194 tors. eta vs tors. theta energy: -97.995 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1213.348699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.348699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.451446 (E_RNA) where: Base-Base interactions energy: -838.000 where: short stacking energy: -339.639 Base-Backbone interact. energy: -3.220 local terms energy: -377.232172 where: bonds (distance) C4'-P energy: -77.968 bonds (distance) P-C4' energy: -95.092 flat angles C4'-P-C4' energy: -72.600 flat angles P-C4'-P energy: -54.024 tors. eta vs tors. theta energy: -77.548 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1136.246425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.246425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.177175 (E_RNA) where: Base-Base interactions energy: -775.747 where: short stacking energy: -308.669 Base-Backbone interact. energy: -1.283 local terms energy: -371.147417 where: bonds (distance) C4'-P energy: -80.895 bonds (distance) P-C4' energy: -85.980 flat angles C4'-P-C4' energy: -72.746 flat angles P-C4'-P energy: -53.428 tors. eta vs tors. theta energy: -78.098 Dist. restrs. and SS energy: 11.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1077.132137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.132137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.814616 (E_RNA) where: Base-Base interactions energy: -732.220 where: short stacking energy: -282.860 Base-Backbone interact. energy: -2.864 local terms energy: -353.730857 where: bonds (distance) C4'-P energy: -77.647 bonds (distance) P-C4' energy: -65.046 flat angles C4'-P-C4' energy: -87.186 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -77.473 Dist. restrs. and SS energy: 11.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -978.904727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.904727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.723956 (E_RNA) where: Base-Base interactions energy: -692.683 where: short stacking energy: -275.193 Base-Backbone interact. energy: 1.922 local terms energy: -307.963557 where: bonds (distance) C4'-P energy: -72.470 bonds (distance) P-C4' energy: -74.994 flat angles C4'-P-C4' energy: -61.054 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -58.796 Dist. restrs. and SS energy: 19.819 (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: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1600.352314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.352314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.055450 (E_RNA) where: Base-Base interactions energy: -1117.039 where: short stacking energy: -438.108 Base-Backbone interact. energy: -2.447 local terms energy: -482.569149 where: bonds (distance) C4'-P energy: -88.117 bonds (distance) P-C4' energy: -100.149 flat angles C4'-P-C4' energy: -104.127 flat angles P-C4'-P energy: -68.382 tors. eta vs tors. theta energy: -121.795 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: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1549.124362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.124362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.959989 (E_RNA) where: Base-Base interactions energy: -1070.516 where: short stacking energy: -421.887 Base-Backbone interact. energy: -0.022 local terms energy: -485.421886 where: bonds (distance) C4'-P energy: -91.772 bonds (distance) P-C4' energy: -92.699 flat angles C4'-P-C4' energy: -106.710 flat angles P-C4'-P energy: -69.523 tors. eta vs tors. theta energy: -124.719 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1493.255227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.255227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.773110 (E_RNA) where: Base-Base interactions energy: -1058.106 where: short stacking energy: -406.970 Base-Backbone interact. energy: -0.823 local terms energy: -434.843690 where: bonds (distance) C4'-P energy: -86.008 bonds (distance) P-C4' energy: -88.995 flat angles C4'-P-C4' energy: -101.143 flat angles P-C4'-P energy: -59.264 tors. eta vs tors. theta energy: -99.433 Dist. restrs. and SS energy: 0.518 (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: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1388.690813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.690813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.644774 (E_RNA) where: Base-Base interactions energy: -955.521 where: short stacking energy: -360.391 Base-Backbone interact. energy: -4.843 local terms energy: -429.281166 where: bonds (distance) C4'-P energy: -96.739 bonds (distance) P-C4' energy: -77.335 flat angles C4'-P-C4' energy: -84.821 flat angles P-C4'-P energy: -68.249 tors. eta vs tors. theta energy: -102.136 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1336.353251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.353251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.361184 (E_RNA) where: Base-Base interactions energy: -920.424 where: short stacking energy: -348.644 Base-Backbone interact. energy: -2.277 local terms energy: -419.659901 where: bonds (distance) C4'-P energy: -84.683 bonds (distance) P-C4' energy: -82.178 flat angles C4'-P-C4' energy: -95.695 flat angles P-C4'-P energy: -74.687 tors. eta vs tors. theta energy: -82.418 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1302.740764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.740764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.588310 (E_RNA) where: Base-Base interactions energy: -907.969 where: short stacking energy: -369.098 Base-Backbone interact. energy: -2.572 local terms energy: -395.046970 where: bonds (distance) C4'-P energy: -78.490 bonds (distance) P-C4' energy: -79.273 flat angles C4'-P-C4' energy: -78.805 flat angles P-C4'-P energy: -58.165 tors. eta vs tors. theta energy: -100.314 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: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1175.877835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.877835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.656884 (E_RNA) where: Base-Base interactions energy: -822.897 where: short stacking energy: -336.549 Base-Backbone interact. energy: 1.352 local terms energy: -360.112286 where: bonds (distance) C4'-P energy: -74.719 bonds (distance) P-C4' energy: -80.830 flat angles C4'-P-C4' energy: -76.064 flat angles P-C4'-P energy: -48.668 tors. eta vs tors. theta energy: -79.832 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1177.794502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.794502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.073339 (E_RNA) where: Base-Base interactions energy: -830.670 where: short stacking energy: -320.403 Base-Backbone interact. energy: -0.439 local terms energy: -357.964351 where: bonds (distance) C4'-P energy: -62.548 bonds (distance) P-C4' energy: -83.428 flat angles C4'-P-C4' energy: -89.087 flat angles P-C4'-P energy: -43.062 tors. eta vs tors. theta energy: -79.839 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: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1070.114040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.114040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.185267 (E_RNA) where: Base-Base interactions energy: -750.771 where: short stacking energy: -308.240 Base-Backbone interact. energy: 0.983 local terms energy: -330.397317 where: bonds (distance) C4'-P energy: -61.160 bonds (distance) P-C4' energy: -63.649 flat angles C4'-P-C4' energy: -81.026 flat angles P-C4'-P energy: -50.391 tors. eta vs tors. theta energy: -74.171 Dist. restrs. and SS energy: 10.071 (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: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1058.274738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.274738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.601194 (E_RNA) where: Base-Base interactions energy: -743.451 where: short stacking energy: -298.955 Base-Backbone interact. energy: 0.076 local terms energy: -330.225549 where: bonds (distance) C4'-P energy: -63.663 bonds (distance) P-C4' energy: -67.112 flat angles C4'-P-C4' energy: -80.911 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -76.593 Dist. restrs. and SS energy: 15.326 (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: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1636.443783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.443783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.214484 (E_RNA) where: Base-Base interactions energy: -1161.610 where: short stacking energy: -450.915 Base-Backbone interact. energy: -2.541 local terms energy: -473.063830 where: bonds (distance) C4'-P energy: -85.578 bonds (distance) P-C4' energy: -93.158 flat angles C4'-P-C4' energy: -108.119 flat angles P-C4'-P energy: -64.606 tors. eta vs tors. theta energy: -121.603 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1547.307742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.307742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.007526 (E_RNA) where: Base-Base interactions energy: -1078.873 where: short stacking energy: -432.309 Base-Backbone interact. energy: -1.259 local terms energy: -474.875713 where: bonds (distance) C4'-P energy: -90.679 bonds (distance) P-C4' energy: -98.672 flat angles C4'-P-C4' energy: -96.468 flat angles P-C4'-P energy: -63.458 tors. eta vs tors. theta energy: -125.599 Dist. restrs. and SS energy: 7.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1512.034486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.034486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.439623 (E_RNA) where: Base-Base interactions energy: -1061.889 where: short stacking energy: -415.838 Base-Backbone interact. energy: 1.045 local terms energy: -452.595720 where: bonds (distance) C4'-P energy: -78.078 bonds (distance) P-C4' energy: -88.069 flat angles C4'-P-C4' energy: -94.944 flat angles P-C4'-P energy: -72.250 tors. eta vs tors. theta energy: -119.254 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: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1441.251414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.251414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.848871 (E_RNA) where: Base-Base interactions energy: -999.436 where: short stacking energy: -375.977 Base-Backbone interact. energy: 1.236 local terms energy: -443.649075 where: bonds (distance) C4'-P energy: -89.857 bonds (distance) P-C4' energy: -85.156 flat angles C4'-P-C4' energy: -95.605 flat angles P-C4'-P energy: -71.061 tors. eta vs tors. theta energy: -101.969 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1360.661648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.661648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.024472 (E_RNA) where: Base-Base interactions energy: -947.558 where: short stacking energy: -383.359 Base-Backbone interact. energy: 4.553 local terms energy: -423.019642 where: bonds (distance) C4'-P energy: -96.398 bonds (distance) P-C4' energy: -78.227 flat angles C4'-P-C4' energy: -88.017 flat angles P-C4'-P energy: -56.739 tors. eta vs tors. theta energy: -103.638 Dist. restrs. and SS energy: 5.363 (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: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1316.445832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.445832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.785405 (E_RNA) where: Base-Base interactions energy: -917.052 where: short stacking energy: -374.533 Base-Backbone interact. energy: 0.533 local terms energy: -404.266646 where: bonds (distance) C4'-P energy: -81.440 bonds (distance) P-C4' energy: -71.432 flat angles C4'-P-C4' energy: -100.347 flat angles P-C4'-P energy: -64.415 tors. eta vs tors. theta energy: -86.632 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: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1179.994072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.994072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.099950 (E_RNA) where: Base-Base interactions energy: -813.612 where: short stacking energy: -316.321 Base-Backbone interact. energy: -2.480 local terms energy: -367.007741 where: bonds (distance) C4'-P energy: -80.111 bonds (distance) P-C4' energy: -69.716 flat angles C4'-P-C4' energy: -80.720 flat angles P-C4'-P energy: -55.791 tors. eta vs tors. theta energy: -80.670 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: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1121.905533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.905533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.394529 (E_RNA) where: Base-Base interactions energy: -785.630 where: short stacking energy: -310.911 Base-Backbone interact. energy: 1.838 local terms energy: -345.603131 where: bonds (distance) C4'-P energy: -81.811 bonds (distance) P-C4' energy: -65.364 flat angles C4'-P-C4' energy: -78.388 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -77.624 Dist. restrs. and SS energy: 7.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1046.486842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.486842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.005480 (E_RNA) where: Base-Base interactions energy: -723.796 where: short stacking energy: -281.269 Base-Backbone interact. energy: 1.466 local terms energy: -340.674944 where: bonds (distance) C4'-P energy: -66.868 bonds (distance) P-C4' energy: -77.516 flat angles C4'-P-C4' energy: -80.287 flat angles P-C4'-P energy: -50.249 tors. eta vs tors. theta energy: -65.755 Dist. restrs. and SS energy: 16.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1073.662969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.662969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.613385 (E_RNA) where: Base-Base interactions energy: -794.919 where: short stacking energy: -304.031 Base-Backbone interact. energy: -1.289 local terms energy: -287.405580 where: bonds (distance) C4'-P energy: -65.317 bonds (distance) P-C4' energy: -64.684 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -64.824 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: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1621.098622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.098622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.555742 (E_RNA) where: Base-Base interactions energy: -1156.092 where: short stacking energy: -442.207 Base-Backbone interact. energy: -3.391 local terms energy: -463.072748 where: bonds (distance) C4'-P energy: -87.862 bonds (distance) P-C4' energy: -89.546 flat angles C4'-P-C4' energy: -96.950 flat angles P-C4'-P energy: -67.544 tors. eta vs tors. theta energy: -121.170 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1524.282411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.282411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.182380 (E_RNA) where: Base-Base interactions energy: -1077.918 where: short stacking energy: -434.703 Base-Backbone interact. energy: -3.327 local terms energy: -443.937906 where: bonds (distance) C4'-P energy: -80.958 bonds (distance) P-C4' energy: -89.203 flat angles C4'-P-C4' energy: -98.562 flat angles P-C4'-P energy: -61.565 tors. eta vs tors. theta energy: -113.650 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1510.785168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.785168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.354208 (E_RNA) where: Base-Base interactions energy: -1062.547 where: short stacking energy: -411.729 Base-Backbone interact. energy: -2.247 local terms energy: -455.560354 where: bonds (distance) C4'-P energy: -83.547 bonds (distance) P-C4' energy: -99.268 flat angles C4'-P-C4' energy: -92.385 flat angles P-C4'-P energy: -62.060 tors. eta vs tors. theta energy: -118.300 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: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1402.315064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.315064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.572432 (E_RNA) where: Base-Base interactions energy: -982.984 where: short stacking energy: -404.611 Base-Backbone interact. energy: 0.994 local terms energy: -424.582400 where: bonds (distance) C4'-P energy: -77.359 bonds (distance) P-C4' energy: -79.175 flat angles C4'-P-C4' energy: -98.737 flat angles P-C4'-P energy: -65.113 tors. eta vs tors. theta energy: -104.199 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1380.178385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.178385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.818278 (E_RNA) where: Base-Base interactions energy: -978.428 where: short stacking energy: -374.253 Base-Backbone interact. energy: -2.072 local terms energy: -400.318549 where: bonds (distance) C4'-P energy: -89.250 bonds (distance) P-C4' energy: -87.363 flat angles C4'-P-C4' energy: -82.853 flat angles P-C4'-P energy: -47.428 tors. eta vs tors. theta energy: -93.424 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: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1305.663745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.663745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.664412 (E_RNA) where: Base-Base interactions energy: -921.611 where: short stacking energy: -350.006 Base-Backbone interact. energy: -2.123 local terms energy: -386.930404 where: bonds (distance) C4'-P energy: -83.907 bonds (distance) P-C4' energy: -79.862 flat angles C4'-P-C4' energy: -90.708 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -91.521 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: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1185.635354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.635354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.584174 (E_RNA) where: Base-Base interactions energy: -842.183 where: short stacking energy: -325.128 Base-Backbone interact. energy: 0.651 local terms energy: -352.052362 where: bonds (distance) C4'-P energy: -69.428 bonds (distance) P-C4' energy: -73.331 flat angles C4'-P-C4' energy: -89.594 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -76.648 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1141.975539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.975539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.229389 (E_RNA) where: Base-Base interactions energy: -808.583 where: short stacking energy: -317.630 Base-Backbone interact. energy: 2.098 local terms energy: -345.744524 where: bonds (distance) C4'-P energy: -72.737 bonds (distance) P-C4' energy: -86.112 flat angles C4'-P-C4' energy: -63.845 flat angles P-C4'-P energy: -47.927 tors. eta vs tors. theta energy: -75.123 Dist. restrs. and SS energy: 10.254 (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: 99 Temperature: 1.300000 Total energy: -1055.870908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.870908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.699905 (E_RNA) where: Base-Base interactions energy: -694.580 where: short stacking energy: -270.356 Base-Backbone interact. energy: 0.413 local terms energy: -375.533380 where: bonds (distance) C4'-P energy: -89.212 bonds (distance) P-C4' energy: -87.973 flat angles C4'-P-C4' energy: -80.456 flat angles P-C4'-P energy: -55.575 tors. eta vs tors. theta energy: -62.318 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: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1056.450744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.450744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.779605 (E_RNA) where: Base-Base interactions energy: -765.782 where: short stacking energy: -286.958 Base-Backbone interact. energy: 0.164 local terms energy: -308.161599 where: bonds (distance) C4'-P energy: -72.039 bonds (distance) P-C4' energy: -77.354 flat angles C4'-P-C4' energy: -65.324 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -63.216 Dist. restrs. and SS energy: 17.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1605.130677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.130677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.910572 (E_RNA) where: Base-Base interactions energy: -1142.295 where: short stacking energy: -439.844 Base-Backbone interact. energy: 0.147 local terms energy: -463.763329 where: bonds (distance) C4'-P energy: -93.454 bonds (distance) P-C4' energy: -91.011 flat angles C4'-P-C4' energy: -96.106 flat angles P-C4'-P energy: -60.842 tors. eta vs tors. theta energy: -122.350 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1543.252051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.252051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.102149 (E_RNA) where: Base-Base interactions energy: -1079.875 where: short stacking energy: -426.905 Base-Backbone interact. energy: -0.904 local terms energy: -463.323395 where: bonds (distance) C4'-P energy: -81.593 bonds (distance) P-C4' energy: -93.901 flat angles C4'-P-C4' energy: -103.349 flat angles P-C4'-P energy: -66.189 tors. eta vs tors. theta energy: -118.290 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1540.823442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.823442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.768162 (E_RNA) where: Base-Base interactions energy: -1076.797 where: short stacking energy: -406.786 Base-Backbone interact. energy: -1.155 local terms energy: -466.815776 where: bonds (distance) C4'-P energy: -93.702 bonds (distance) P-C4' energy: -94.525 flat angles C4'-P-C4' energy: -95.164 flat angles P-C4'-P energy: -58.419 tors. eta vs tors. theta energy: -125.005 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1379.114294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.114294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.845767 (E_RNA) where: Base-Base interactions energy: -942.003 where: short stacking energy: -374.461 Base-Backbone interact. energy: -2.603 local terms energy: -437.240080 where: bonds (distance) C4'-P energy: -82.441 bonds (distance) P-C4' energy: -102.593 flat angles C4'-P-C4' energy: -94.079 flat angles P-C4'-P energy: -64.128 tors. eta vs tors. theta energy: -93.999 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: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1383.132341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.132341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.649415 (E_RNA) where: Base-Base interactions energy: -972.214 where: short stacking energy: -395.547 Base-Backbone interact. energy: -3.190 local terms energy: -409.245859 where: bonds (distance) C4'-P energy: -64.764 bonds (distance) P-C4' energy: -85.125 flat angles C4'-P-C4' energy: -86.273 flat angles P-C4'-P energy: -63.958 tors. eta vs tors. theta energy: -109.126 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1298.568594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.568594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.917146 (E_RNA) where: Base-Base interactions energy: -952.292 where: short stacking energy: -365.205 Base-Backbone interact. energy: 0.944 local terms energy: -348.569497 where: bonds (distance) C4'-P energy: -67.204 bonds (distance) P-C4' energy: -78.949 flat angles C4'-P-C4' energy: -79.747 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -83.990 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: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1182.227755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.227755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.404597 (E_RNA) where: Base-Base interactions energy: -827.470 where: short stacking energy: -313.643 Base-Backbone interact. energy: 3.868 local terms energy: -364.802979 where: bonds (distance) C4'-P energy: -79.951 bonds (distance) P-C4' energy: -69.988 flat angles C4'-P-C4' energy: -95.833 flat angles P-C4'-P energy: -45.469 tors. eta vs tors. theta energy: -73.562 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1141.360231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.360231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.405868 (E_RNA) where: Base-Base interactions energy: -773.867 where: short stacking energy: -318.157 Base-Backbone interact. energy: 3.355 local terms energy: -378.893490 where: bonds (distance) C4'-P energy: -79.395 bonds (distance) P-C4' energy: -78.982 flat angles C4'-P-C4' energy: -81.133 flat angles P-C4'-P energy: -57.762 tors. eta vs tors. theta energy: -81.621 Dist. restrs. and SS energy: 8.046 (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: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1091.388924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.388924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.389668 (E_RNA) where: Base-Base interactions energy: -764.518 where: short stacking energy: -279.052 Base-Backbone interact. energy: -0.600 local terms energy: -340.271629 where: bonds (distance) C4'-P energy: -69.739 bonds (distance) P-C4' energy: -70.302 flat angles C4'-P-C4' energy: -83.855 flat angles P-C4'-P energy: -54.275 tors. eta vs tors. theta energy: -62.100 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: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1014.377924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.377924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.621153 (E_RNA) where: Base-Base interactions energy: -681.077 where: short stacking energy: -282.471 Base-Backbone interact. energy: 0.820 local terms energy: -349.363327 where: bonds (distance) C4'-P energy: -75.896 bonds (distance) P-C4' energy: -84.161 flat angles C4'-P-C4' energy: -76.779 flat angles P-C4'-P energy: -45.629 tors. eta vs tors. theta energy: -66.898 Dist. restrs. and SS energy: 15.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1618.733902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.733902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.163987 (E_RNA) where: Base-Base interactions energy: -1129.271 where: short stacking energy: -427.933 Base-Backbone interact. energy: -2.162 local terms energy: -488.730650 where: bonds (distance) C4'-P energy: -101.426 bonds (distance) P-C4' energy: -87.128 flat angles C4'-P-C4' energy: -109.729 flat angles P-C4'-P energy: -64.865 tors. eta vs tors. theta energy: -125.583 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1546.367834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.367834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.206572 (E_RNA) where: Base-Base interactions energy: -1101.051 where: short stacking energy: -428.580 Base-Backbone interact. energy: -2.306 local terms energy: -445.849610 where: bonds (distance) C4'-P energy: -93.931 bonds (distance) P-C4' energy: -88.505 flat angles C4'-P-C4' energy: -97.769 flat angles P-C4'-P energy: -48.634 tors. eta vs tors. theta energy: -117.011 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1480.287311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.287311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.168231 (E_RNA) where: Base-Base interactions energy: -1020.090 where: short stacking energy: -405.925 Base-Backbone interact. energy: -1.918 local terms energy: -459.160498 where: bonds (distance) C4'-P energy: -94.323 bonds (distance) P-C4' energy: -94.066 flat angles C4'-P-C4' energy: -83.512 flat angles P-C4'-P energy: -67.753 tors. eta vs tors. theta energy: -119.507 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1440.518640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.518640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.758168 (E_RNA) where: Base-Base interactions energy: -1010.218 where: short stacking energy: -412.890 Base-Backbone interact. energy: -3.908 local terms energy: -427.632667 where: bonds (distance) C4'-P energy: -93.543 bonds (distance) P-C4' energy: -75.667 flat angles C4'-P-C4' energy: -92.840 flat angles P-C4'-P energy: -61.042 tors. eta vs tors. theta energy: -104.541 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1346.292389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.292389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.474499 (E_RNA) where: Base-Base interactions energy: -918.800 where: short stacking energy: -372.617 Base-Backbone interact. energy: -2.104 local terms energy: -429.570541 where: bonds (distance) C4'-P energy: -81.747 bonds (distance) P-C4' energy: -98.680 flat angles C4'-P-C4' energy: -91.068 flat angles P-C4'-P energy: -55.980 tors. eta vs tors. theta energy: -102.096 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1299.016509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.016509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.418562 (E_RNA) where: Base-Base interactions energy: -941.780 where: short stacking energy: -355.033 Base-Backbone interact. energy: 0.037 local terms energy: -360.675716 where: bonds (distance) C4'-P energy: -80.118 bonds (distance) P-C4' energy: -76.682 flat angles C4'-P-C4' energy: -88.700 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -74.733 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1210.509903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.509903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.904591 (E_RNA) where: Base-Base interactions energy: -820.986 where: short stacking energy: -338.278 Base-Backbone interact. energy: -3.288 local terms energy: -391.630610 where: bonds (distance) C4'-P energy: -72.846 bonds (distance) P-C4' energy: -90.634 flat angles C4'-P-C4' energy: -76.728 flat angles P-C4'-P energy: -58.427 tors. eta vs tors. theta energy: -92.996 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1147.972580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.972580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.193746 (E_RNA) where: Base-Base interactions energy: -793.232 where: short stacking energy: -303.457 Base-Backbone interact. energy: -0.178 local terms energy: -362.784281 where: bonds (distance) C4'-P energy: -73.725 bonds (distance) P-C4' energy: -73.783 flat angles C4'-P-C4' energy: -86.734 flat angles P-C4'-P energy: -55.304 tors. eta vs tors. theta energy: -73.238 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1076.925677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.925677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.618857 (E_RNA) where: Base-Base interactions energy: -754.723 where: short stacking energy: -290.546 Base-Backbone interact. energy: 1.605 local terms energy: -333.500915 where: bonds (distance) C4'-P energy: -57.960 bonds (distance) P-C4' energy: -87.785 flat angles C4'-P-C4' energy: -80.366 flat angles P-C4'-P energy: -49.113 tors. eta vs tors. theta energy: -58.276 Dist. restrs. and SS energy: 9.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -913.581390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.581390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.645679 (E_RNA) where: Base-Base interactions energy: -631.106 where: short stacking energy: -244.100 Base-Backbone interact. energy: 2.264 local terms energy: -308.803441 where: bonds (distance) C4'-P energy: -72.813 bonds (distance) P-C4' energy: -79.137 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -52.381 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 24.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1583.898158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.898158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.583200 (E_RNA) where: Base-Base interactions energy: -1132.086 where: short stacking energy: -443.508 Base-Backbone interact. energy: 2.229 local terms energy: -454.726753 where: bonds (distance) C4'-P energy: -88.905 bonds (distance) P-C4' energy: -87.737 flat angles C4'-P-C4' energy: -90.428 flat angles P-C4'-P energy: -63.976 tors. eta vs tors. theta energy: -123.680 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1542.184532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.184532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.145448 (E_RNA) where: Base-Base interactions energy: -1097.180 where: short stacking energy: -433.708 Base-Backbone interact. energy: 0.610 local terms energy: -451.574660 where: bonds (distance) C4'-P energy: -73.596 bonds (distance) P-C4' energy: -96.148 flat angles C4'-P-C4' energy: -95.124 flat angles P-C4'-P energy: -59.772 tors. eta vs tors. theta energy: -126.933 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: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1462.960745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.960745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.716839 (E_RNA) where: Base-Base interactions energy: -1032.402 where: short stacking energy: -381.885 Base-Backbone interact. energy: -0.632 local terms energy: -430.683462 where: bonds (distance) C4'-P energy: -91.563 bonds (distance) P-C4' energy: -87.575 flat angles C4'-P-C4' energy: -91.208 flat angles P-C4'-P energy: -60.093 tors. eta vs tors. theta energy: -100.244 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1475.020846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.020846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.792507 (E_RNA) where: Base-Base interactions energy: -1028.231 where: short stacking energy: -394.553 Base-Backbone interact. energy: -2.331 local terms energy: -446.229886 where: bonds (distance) C4'-P energy: -87.169 bonds (distance) P-C4' energy: -83.452 flat angles C4'-P-C4' energy: -97.253 flat angles P-C4'-P energy: -62.710 tors. eta vs tors. theta energy: -115.646 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1303.993698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.993698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.621166 (E_RNA) where: Base-Base interactions energy: -910.968 where: short stacking energy: -348.673 Base-Backbone interact. energy: -0.854 local terms energy: -397.799648 where: bonds (distance) C4'-P energy: -87.515 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -92.273 flat angles P-C4'-P energy: -52.864 tors. eta vs tors. theta energy: -90.892 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1303.766136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.766136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.199227 (E_RNA) where: Base-Base interactions energy: -915.305 where: short stacking energy: -354.396 Base-Backbone interact. energy: -0.111 local terms energy: -390.784121 where: bonds (distance) C4'-P energy: -74.104 bonds (distance) P-C4' energy: -80.462 flat angles C4'-P-C4' energy: -96.031 flat angles P-C4'-P energy: -59.584 tors. eta vs tors. theta energy: -80.602 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1181.746902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.746902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.072295 (E_RNA) where: Base-Base interactions energy: -829.448 where: short stacking energy: -323.942 Base-Backbone interact. energy: -3.769 local terms energy: -352.855274 where: bonds (distance) C4'-P energy: -73.702 bonds (distance) P-C4' energy: -75.315 flat angles C4'-P-C4' energy: -84.660 flat angles P-C4'-P energy: -45.362 tors. eta vs tors. theta energy: -73.816 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1124.130038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.130038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.284945 (E_RNA) where: Base-Base interactions energy: -820.999 where: short stacking energy: -312.252 Base-Backbone interact. energy: 1.476 local terms energy: -316.761604 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -74.873 flat angles C4'-P-C4' energy: -81.755 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -71.040 Dist. restrs. and SS energy: 12.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1117.627337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.627337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.393493 (E_RNA) where: Base-Base interactions energy: -802.705 where: short stacking energy: -306.412 Base-Backbone interact. energy: 0.143 local terms energy: -328.831279 where: bonds (distance) C4'-P energy: -81.905 bonds (distance) P-C4' energy: -80.318 flat angles C4'-P-C4' energy: -69.646 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -59.065 Dist. restrs. and SS energy: 13.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -975.139704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.139704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.007463 (E_RNA) where: Base-Base interactions energy: -648.539 where: short stacking energy: -245.283 Base-Backbone interact. energy: 1.851 local terms energy: -347.319984 where: bonds (distance) C4'-P energy: -73.871 bonds (distance) P-C4' energy: -79.968 flat angles C4'-P-C4' energy: -75.747 flat angles P-C4'-P energy: -52.066 tors. eta vs tors. theta energy: -65.668 Dist. restrs. and SS energy: 18.868 (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: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1580.636628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.636628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.237902 (E_RNA) where: Base-Base interactions energy: -1108.100 where: short stacking energy: -440.501 Base-Backbone interact. energy: -1.755 local terms energy: -472.383549 where: bonds (distance) C4'-P energy: -90.540 bonds (distance) P-C4' energy: -93.681 flat angles C4'-P-C4' energy: -95.476 flat angles P-C4'-P energy: -68.199 tors. eta vs tors. theta energy: -124.487 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: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1509.027640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.027640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.759118 (E_RNA) where: Base-Base interactions energy: -1065.745 where: short stacking energy: -412.215 Base-Backbone interact. energy: -4.791 local terms energy: -439.222743 where: bonds (distance) C4'-P energy: -88.292 bonds (distance) P-C4' energy: -84.808 flat angles C4'-P-C4' energy: -91.278 flat angles P-C4'-P energy: -68.805 tors. eta vs tors. theta energy: -106.040 Dist. restrs. and SS energy: 0.731 (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: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1518.080677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.080677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.733414 (E_RNA) where: Base-Base interactions energy: -1066.143 where: short stacking energy: -419.843 Base-Backbone interact. energy: 1.131 local terms energy: -457.722205 where: bonds (distance) C4'-P energy: -74.647 bonds (distance) P-C4' energy: -95.304 flat angles C4'-P-C4' energy: -102.932 flat angles P-C4'-P energy: -63.494 tors. eta vs tors. theta energy: -121.344 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1464.119756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.119756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.610361 (E_RNA) where: Base-Base interactions energy: -1024.777 where: short stacking energy: -371.690 Base-Backbone interact. energy: -3.016 local terms energy: -439.818047 where: bonds (distance) C4'-P energy: -87.211 bonds (distance) P-C4' energy: -86.645 flat angles C4'-P-C4' energy: -94.852 flat angles P-C4'-P energy: -62.904 tors. eta vs tors. theta energy: -108.206 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1349.130467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.130467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.811625 (E_RNA) where: Base-Base interactions energy: -942.316 where: short stacking energy: -398.616 Base-Backbone interact. energy: 1.957 local terms energy: -411.452375 where: bonds (distance) C4'-P energy: -73.207 bonds (distance) P-C4' energy: -78.238 flat angles C4'-P-C4' energy: -94.340 flat angles P-C4'-P energy: -59.565 tors. eta vs tors. theta energy: -106.103 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1300.309095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.309095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.296868 (E_RNA) where: Base-Base interactions energy: -930.905 where: short stacking energy: -361.291 Base-Backbone interact. energy: 0.775 local terms energy: -375.167616 where: bonds (distance) C4'-P energy: -60.616 bonds (distance) P-C4' energy: -75.849 flat angles C4'-P-C4' energy: -87.686 flat angles P-C4'-P energy: -63.462 tors. eta vs tors. theta energy: -87.554 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1195.909977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.909977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.128329 (E_RNA) where: Base-Base interactions energy: -829.871 where: short stacking energy: -337.529 Base-Backbone interact. energy: -2.516 local terms energy: -370.741796 where: bonds (distance) C4'-P energy: -79.490 bonds (distance) P-C4' energy: -83.055 flat angles C4'-P-C4' energy: -75.850 flat angles P-C4'-P energy: -48.190 tors. eta vs tors. theta energy: -84.156 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: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1150.077099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.077099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.453450 (E_RNA) where: Base-Base interactions energy: -805.867 where: short stacking energy: -294.075 Base-Backbone interact. energy: -3.530 local terms energy: -348.056569 where: bonds (distance) C4'-P energy: -75.232 bonds (distance) P-C4' energy: -82.215 flat angles C4'-P-C4' energy: -76.429 flat angles P-C4'-P energy: -54.606 tors. eta vs tors. theta energy: -59.574 Dist. restrs. and SS energy: 7.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1105.173109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.173109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.974807 (E_RNA) where: Base-Base interactions energy: -772.523 where: short stacking energy: -302.684 Base-Backbone interact. energy: -1.680 local terms energy: -343.771849 where: bonds (distance) C4'-P energy: -55.945 bonds (distance) P-C4' energy: -92.506 flat angles C4'-P-C4' energy: -78.227 flat angles P-C4'-P energy: -47.232 tors. eta vs tors. theta energy: -69.863 Dist. restrs. and SS energy: 12.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -917.349884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.349884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.241828 (E_RNA) where: Base-Base interactions energy: -620.228 where: short stacking energy: -255.251 Base-Backbone interact. energy: -1.856 local terms energy: -323.158479 where: bonds (distance) C4'-P energy: -66.758 bonds (distance) P-C4' energy: -82.565 flat angles C4'-P-C4' energy: -67.408 flat angles P-C4'-P energy: -48.028 tors. eta vs tors. theta energy: -58.400 Dist. restrs. and SS energy: 27.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1590.833451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.833451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.402103 (E_RNA) where: Base-Base interactions energy: -1131.457 where: short stacking energy: -457.902 Base-Backbone interact. energy: 0.904 local terms energy: -462.849459 where: bonds (distance) C4'-P energy: -86.156 bonds (distance) P-C4' energy: -81.705 flat angles C4'-P-C4' energy: -102.581 flat angles P-C4'-P energy: -67.567 tors. eta vs tors. theta energy: -124.839 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: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1525.898040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.898040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.159587 (E_RNA) where: Base-Base interactions energy: -1088.595 where: short stacking energy: -418.501 Base-Backbone interact. energy: -1.708 local terms energy: -436.856493 where: bonds (distance) C4'-P energy: -93.832 bonds (distance) P-C4' energy: -96.302 flat angles C4'-P-C4' energy: -95.382 flat angles P-C4'-P energy: -53.841 tors. eta vs tors. theta energy: -97.500 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1487.898389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.898389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.869308 (E_RNA) where: Base-Base interactions energy: -1031.471 where: short stacking energy: -391.171 Base-Backbone interact. energy: -0.706 local terms energy: -459.692116 where: bonds (distance) C4'-P energy: -90.466 bonds (distance) P-C4' energy: -91.270 flat angles C4'-P-C4' energy: -104.275 flat angles P-C4'-P energy: -68.708 tors. eta vs tors. theta energy: -104.973 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: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1411.926097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.926097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.908941 (E_RNA) where: Base-Base interactions energy: -991.379 where: short stacking energy: -408.145 Base-Backbone interact. energy: -1.918 local terms energy: -422.611352 where: bonds (distance) C4'-P energy: -64.111 bonds (distance) P-C4' energy: -95.736 flat angles C4'-P-C4' energy: -101.304 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -113.452 Dist. restrs. and SS energy: 3.983 (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: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1345.694694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.694694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.823517 (E_RNA) where: Base-Base interactions energy: -922.156 where: short stacking energy: -374.077 Base-Backbone interact. energy: 2.830 local terms energy: -429.496549 where: bonds (distance) C4'-P energy: -81.307 bonds (distance) P-C4' energy: -93.128 flat angles C4'-P-C4' energy: -95.125 flat angles P-C4'-P energy: -67.225 tors. eta vs tors. theta energy: -92.712 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: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1305.013429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.013429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.185371 (E_RNA) where: Base-Base interactions energy: -909.885 where: short stacking energy: -377.734 Base-Backbone interact. energy: -3.286 local terms energy: -397.014646 where: bonds (distance) C4'-P energy: -69.895 bonds (distance) P-C4' energy: -83.611 flat angles C4'-P-C4' energy: -87.493 flat angles P-C4'-P energy: -66.687 tors. eta vs tors. theta energy: -89.329 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1188.682123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.682123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.081761 (E_RNA) where: Base-Base interactions energy: -824.891 where: short stacking energy: -335.586 Base-Backbone interact. energy: -1.234 local terms energy: -366.956260 where: bonds (distance) C4'-P energy: -64.640 bonds (distance) P-C4' energy: -84.709 flat angles C4'-P-C4' energy: -79.518 flat angles P-C4'-P energy: -52.890 tors. eta vs tors. theta energy: -85.199 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: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1111.543659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.543659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.393599 (E_RNA) where: Base-Base interactions energy: -786.754 where: short stacking energy: -309.472 Base-Backbone interact. energy: -0.325 local terms energy: -332.314141 where: bonds (distance) C4'-P energy: -83.754 bonds (distance) P-C4' energy: -62.118 flat angles C4'-P-C4' energy: -68.883 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -71.337 Dist. restrs. and SS energy: 7.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1167.782054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.782054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.275870 (E_RNA) where: Base-Base interactions energy: -798.137 where: short stacking energy: -295.714 Base-Backbone interact. energy: -0.822 local terms energy: -384.317750 where: bonds (distance) C4'-P energy: -86.735 bonds (distance) P-C4' energy: -97.583 flat angles C4'-P-C4' energy: -80.418 flat angles P-C4'-P energy: -49.404 tors. eta vs tors. theta energy: -70.179 Dist. restrs. and SS energy: 15.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -953.411237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.411237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.562947 (E_RNA) where: Base-Base interactions energy: -640.682 where: short stacking energy: -271.846 Base-Backbone interact. energy: -3.747 local terms energy: -321.134609 where: bonds (distance) C4'-P energy: -73.568 bonds (distance) P-C4' energy: -70.419 flat angles C4'-P-C4' energy: -71.368 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -63.953 Dist. restrs. and SS energy: 12.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1584.098357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.098357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.092223 (E_RNA) where: Base-Base interactions energy: -1132.746 where: short stacking energy: -433.047 Base-Backbone interact. energy: 2.004 local terms energy: -454.349865 where: bonds (distance) C4'-P energy: -82.919 bonds (distance) P-C4' energy: -95.424 flat angles C4'-P-C4' energy: -98.284 flat angles P-C4'-P energy: -68.714 tors. eta vs tors. theta energy: -109.009 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1531.818482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.818482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.766426 (E_RNA) where: Base-Base interactions energy: -1061.764 where: short stacking energy: -427.568 Base-Backbone interact. energy: -4.436 local terms energy: -468.567070 where: bonds (distance) C4'-P energy: -86.438 bonds (distance) P-C4' energy: -89.024 flat angles C4'-P-C4' energy: -103.068 flat angles P-C4'-P energy: -67.485 tors. eta vs tors. theta energy: -122.552 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: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1481.237815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.237815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.037974 (E_RNA) where: Base-Base interactions energy: -1020.426 where: short stacking energy: -396.273 Base-Backbone interact. energy: -1.967 local terms energy: -459.644510 where: bonds (distance) C4'-P energy: -86.928 bonds (distance) P-C4' energy: -93.839 flat angles C4'-P-C4' energy: -113.709 flat angles P-C4'-P energy: -60.561 tors. eta vs tors. theta energy: -104.608 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1447.873693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.873693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.341551 (E_RNA) where: Base-Base interactions energy: -1004.414 where: short stacking energy: -381.235 Base-Backbone interact. energy: 1.424 local terms energy: -447.351870 where: bonds (distance) C4'-P energy: -89.060 bonds (distance) P-C4' energy: -89.242 flat angles C4'-P-C4' energy: -95.052 flat angles P-C4'-P energy: -62.682 tors. eta vs tors. theta energy: -111.316 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: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1336.740376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.740376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.422458 (E_RNA) where: Base-Base interactions energy: -923.462 where: short stacking energy: -362.480 Base-Backbone interact. energy: -1.972 local terms energy: -412.989159 where: bonds (distance) C4'-P energy: -89.760 bonds (distance) P-C4' energy: -87.771 flat angles C4'-P-C4' energy: -89.678 flat angles P-C4'-P energy: -57.440 tors. eta vs tors. theta energy: -88.341 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1290.424616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.424616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.881010 (E_RNA) where: Base-Base interactions energy: -891.252 where: short stacking energy: -360.900 Base-Backbone interact. energy: -0.816 local terms energy: -403.813169 where: bonds (distance) C4'-P energy: -69.261 bonds (distance) P-C4' energy: -82.366 flat angles C4'-P-C4' energy: -84.102 flat angles P-C4'-P energy: -67.061 tors. eta vs tors. theta energy: -101.023 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1199.740415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.740415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.250010 (E_RNA) where: Base-Base interactions energy: -837.794 where: short stacking energy: -318.123 Base-Backbone interact. energy: 0.760 local terms energy: -368.215473 where: bonds (distance) C4'-P energy: -75.722 bonds (distance) P-C4' energy: -77.963 flat angles C4'-P-C4' energy: -83.130 flat angles P-C4'-P energy: -51.007 tors. eta vs tors. theta energy: -80.394 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: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1158.733441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.733441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.916891 (E_RNA) where: Base-Base interactions energy: -820.847 where: short stacking energy: -322.591 Base-Backbone interact. energy: 0.934 local terms energy: -350.003909 where: bonds (distance) C4'-P energy: -83.866 bonds (distance) P-C4' energy: -68.861 flat angles C4'-P-C4' energy: -79.691 flat angles P-C4'-P energy: -45.545 tors. eta vs tors. theta energy: -72.042 Dist. restrs. and SS energy: 11.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1087.955992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.955992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.687008 (E_RNA) where: Base-Base interactions energy: -767.345 where: short stacking energy: -322.568 Base-Backbone interact. energy: -0.177 local terms energy: -329.164785 where: bonds (distance) C4'-P energy: -60.086 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -90.832 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -81.242 Dist. restrs. and SS energy: 8.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -930.566145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.566145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.106840 (E_RNA) where: Base-Base interactions energy: -625.597 where: short stacking energy: -248.456 Base-Backbone interact. energy: 0.807 local terms energy: -332.316840 where: bonds (distance) C4'-P energy: -76.403 bonds (distance) P-C4' energy: -81.645 flat angles C4'-P-C4' energy: -73.693 flat angles P-C4'-P energy: -47.888 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 26.541 (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: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1573.483998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.483998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.331625 (E_RNA) where: Base-Base interactions energy: -1101.072 where: short stacking energy: -449.845 Base-Backbone interact. energy: -2.629 local terms energy: -477.630700 where: bonds (distance) C4'-P energy: -90.885 bonds (distance) P-C4' energy: -91.752 flat angles C4'-P-C4' energy: -108.005 flat angles P-C4'-P energy: -64.440 tors. eta vs tors. theta energy: -122.549 Dist. restrs. and SS energy: 7.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1565.092531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.092531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.028514 (E_RNA) where: Base-Base interactions energy: -1120.272 where: short stacking energy: -439.177 Base-Backbone interact. energy: -2.474 local terms energy: -443.282015 where: bonds (distance) C4'-P energy: -85.034 bonds (distance) P-C4' energy: -90.858 flat angles C4'-P-C4' energy: -91.012 flat angles P-C4'-P energy: -52.578 tors. eta vs tors. theta energy: -123.800 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1491.651467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.651467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.982976 (E_RNA) where: Base-Base interactions energy: -1079.928 where: short stacking energy: -402.693 Base-Backbone interact. energy: -3.013 local terms energy: -409.041560 where: bonds (distance) C4'-P energy: -76.553 bonds (distance) P-C4' energy: -89.982 flat angles C4'-P-C4' energy: -88.370 flat angles P-C4'-P energy: -61.485 tors. eta vs tors. theta energy: -92.651 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1429.321328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.321328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.783642 (E_RNA) where: Base-Base interactions energy: -1024.804 where: short stacking energy: -398.133 Base-Backbone interact. energy: 2.665 local terms energy: -411.644549 where: bonds (distance) C4'-P energy: -77.146 bonds (distance) P-C4' energy: -87.404 flat angles C4'-P-C4' energy: -83.448 flat angles P-C4'-P energy: -54.561 tors. eta vs tors. theta energy: -109.085 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1328.257402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.257402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.793964 (E_RNA) where: Base-Base interactions energy: -930.383 where: short stacking energy: -358.250 Base-Backbone interact. energy: -2.208 local terms energy: -396.202966 where: bonds (distance) C4'-P energy: -73.948 bonds (distance) P-C4' energy: -83.585 flat angles C4'-P-C4' energy: -89.146 flat angles P-C4'-P energy: -64.373 tors. eta vs tors. theta energy: -85.150 Dist. restrs. and SS energy: 0.537 (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: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1291.014059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.014059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.366589 (E_RNA) where: Base-Base interactions energy: -894.009 where: short stacking energy: -368.867 Base-Backbone interact. energy: -1.491 local terms energy: -399.866782 where: bonds (distance) C4'-P energy: -89.015 bonds (distance) P-C4' energy: -76.762 flat angles C4'-P-C4' energy: -92.835 flat angles P-C4'-P energy: -53.639 tors. eta vs tors. theta energy: -87.616 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: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1188.802210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.802210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.159160 (E_RNA) where: Base-Base interactions energy: -839.778 where: short stacking energy: -340.015 Base-Backbone interact. energy: 1.070 local terms energy: -353.450588 where: bonds (distance) C4'-P energy: -67.775 bonds (distance) P-C4' energy: -80.102 flat angles C4'-P-C4' energy: -75.565 flat angles P-C4'-P energy: -46.068 tors. eta vs tors. theta energy: -83.941 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1173.398716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.398716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.235824 (E_RNA) where: Base-Base interactions energy: -817.282 where: short stacking energy: -330.213 Base-Backbone interact. energy: -1.135 local terms energy: -366.819090 where: bonds (distance) C4'-P energy: -69.790 bonds (distance) P-C4' energy: -77.957 flat angles C4'-P-C4' energy: -79.684 flat angles P-C4'-P energy: -61.200 tors. eta vs tors. theta energy: -78.188 Dist. restrs. and SS energy: 11.837 (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: 106 Temperature: 1.300000 Total energy: -1100.506006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.506006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.954046 (E_RNA) where: Base-Base interactions energy: -771.998 where: short stacking energy: -309.887 Base-Backbone interact. energy: -0.468 local terms energy: -334.488070 where: bonds (distance) C4'-P energy: -70.845 bonds (distance) P-C4' energy: -75.283 flat angles C4'-P-C4' energy: -70.882 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -76.117 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -918.059441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.059441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.189625 (E_RNA) where: Base-Base interactions energy: -628.589 where: short stacking energy: -241.132 Base-Backbone interact. energy: 3.873 local terms energy: -306.473405 where: bonds (distance) C4'-P energy: -72.056 bonds (distance) P-C4' energy: -63.539 flat angles C4'-P-C4' energy: -75.514 flat angles P-C4'-P energy: -45.376 tors. eta vs tors. theta energy: -49.988 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: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1579.199885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.199885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.685335 (E_RNA) where: Base-Base interactions energy: -1109.903 where: short stacking energy: -426.449 Base-Backbone interact. energy: -0.179 local terms energy: -477.603308 where: bonds (distance) C4'-P energy: -85.067 bonds (distance) P-C4' energy: -93.575 flat angles C4'-P-C4' energy: -105.292 flat angles P-C4'-P energy: -62.110 tors. eta vs tors. theta energy: -131.559 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1591.034452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.034452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.522035 (E_RNA) where: Base-Base interactions energy: -1113.385 where: short stacking energy: -421.779 Base-Backbone interact. energy: -1.043 local terms energy: -477.093231 where: bonds (distance) C4'-P energy: -90.231 bonds (distance) P-C4' energy: -92.863 flat angles C4'-P-C4' energy: -104.267 flat angles P-C4'-P energy: -69.261 tors. eta vs tors. theta energy: -120.472 Dist. restrs. and SS energy: 0.488 (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: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1486.824827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.824827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.586897 (E_RNA) where: Base-Base interactions energy: -1070.157 where: short stacking energy: -388.979 Base-Backbone interact. energy: -1.719 local terms energy: -415.710907 where: bonds (distance) C4'-P energy: -77.134 bonds (distance) P-C4' energy: -89.702 flat angles C4'-P-C4' energy: -84.282 flat angles P-C4'-P energy: -61.140 tors. eta vs tors. theta energy: -103.453 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1456.558497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.558497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.722679 (E_RNA) where: Base-Base interactions energy: -1022.600 where: short stacking energy: -399.209 Base-Backbone interact. energy: -2.414 local terms energy: -436.709095 where: bonds (distance) C4'-P energy: -82.840 bonds (distance) P-C4' energy: -85.048 flat angles C4'-P-C4' energy: -108.911 flat angles P-C4'-P energy: -66.309 tors. eta vs tors. theta energy: -93.601 Dist. restrs. and SS energy: 5.164 (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: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1377.233788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.233788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.555984 (E_RNA) where: Base-Base interactions energy: -949.258 where: short stacking energy: -362.551 Base-Backbone interact. energy: -0.042 local terms energy: -429.255704 where: bonds (distance) C4'-P energy: -93.072 bonds (distance) P-C4' energy: -89.987 flat angles C4'-P-C4' energy: -95.272 flat angles P-C4'-P energy: -59.889 tors. eta vs tors. theta energy: -91.036 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: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1293.875321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.875321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.949367 (E_RNA) where: Base-Base interactions energy: -904.181 where: short stacking energy: -367.217 Base-Backbone interact. energy: 6.206 local terms energy: -397.974277 where: bonds (distance) C4'-P energy: -73.327 bonds (distance) P-C4' energy: -89.257 flat angles C4'-P-C4' energy: -80.188 flat angles P-C4'-P energy: -57.496 tors. eta vs tors. theta energy: -97.706 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: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1194.830599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.830599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.499627 (E_RNA) where: Base-Base interactions energy: -824.017 where: short stacking energy: -329.886 Base-Backbone interact. energy: 1.334 local terms energy: -375.816791 where: bonds (distance) C4'-P energy: -84.327 bonds (distance) P-C4' energy: -81.512 flat angles C4'-P-C4' energy: -71.328 flat angles P-C4'-P energy: -54.550 tors. eta vs tors. theta energy: -84.101 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1131.959728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.959728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.241339 (E_RNA) where: Base-Base interactions energy: -776.545 where: short stacking energy: -316.233 Base-Backbone interact. energy: -3.242 local terms energy: -365.454866 where: bonds (distance) C4'-P energy: -90.857 bonds (distance) P-C4' energy: -67.792 flat angles C4'-P-C4' energy: -83.151 flat angles P-C4'-P energy: -50.383 tors. eta vs tors. theta energy: -73.272 Dist. restrs. and SS energy: 13.282 (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: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1082.658313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.658313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.811313 (E_RNA) where: Base-Base interactions energy: -772.967 where: short stacking energy: -284.172 Base-Backbone interact. energy: -1.184 local terms energy: -315.660536 where: bonds (distance) C4'-P energy: -74.577 bonds (distance) P-C4' energy: -61.842 flat angles C4'-P-C4' energy: -79.518 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -67.196 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -942.571678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.571678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.199533 (E_RNA) where: Base-Base interactions energy: -622.412 where: short stacking energy: -249.930 Base-Backbone interact. energy: -1.952 local terms energy: -331.835725 where: bonds (distance) C4'-P energy: -66.433 bonds (distance) P-C4' energy: -75.572 flat angles C4'-P-C4' energy: -89.984 flat angles P-C4'-P energy: -44.531 tors. eta vs tors. theta energy: -55.316 Dist. restrs. and SS energy: 13.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1617.714270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.714270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.041381 (E_RNA) where: Base-Base interactions energy: -1151.728 where: short stacking energy: -439.016 Base-Backbone interact. energy: -1.084 local terms energy: -466.229242 where: bonds (distance) C4'-P energy: -90.218 bonds (distance) P-C4' energy: -94.192 flat angles C4'-P-C4' energy: -90.851 flat angles P-C4'-P energy: -71.862 tors. eta vs tors. theta energy: -119.107 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: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1510.212686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.212686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.936953 (E_RNA) where: Base-Base interactions energy: -1066.013 where: short stacking energy: -420.644 Base-Backbone interact. energy: 2.303 local terms energy: -451.227212 where: bonds (distance) C4'-P energy: -85.252 bonds (distance) P-C4' energy: -81.085 flat angles C4'-P-C4' energy: -97.899 flat angles P-C4'-P energy: -65.861 tors. eta vs tors. theta energy: -121.130 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1489.562163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.562163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.357290 (E_RNA) where: Base-Base interactions energy: -1027.589 where: short stacking energy: -425.617 Base-Backbone interact. energy: -2.889 local terms energy: -461.879436 where: bonds (distance) C4'-P energy: -90.268 bonds (distance) P-C4' energy: -91.267 flat angles C4'-P-C4' energy: -100.548 flat angles P-C4'-P energy: -63.768 tors. eta vs tors. theta energy: -116.028 Dist. restrs. and SS energy: 2.795 (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: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1469.991388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.991388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.041284 (E_RNA) where: Base-Base interactions energy: -1053.251 where: short stacking energy: -398.320 Base-Backbone interact. energy: 1.436 local terms energy: -419.226521 where: bonds (distance) C4'-P energy: -74.528 bonds (distance) P-C4' energy: -85.000 flat angles C4'-P-C4' energy: -97.121 flat angles P-C4'-P energy: -59.079 tors. eta vs tors. theta energy: -103.498 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1398.446320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.446320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.727002 (E_RNA) where: Base-Base interactions energy: -989.911 where: short stacking energy: -372.591 Base-Backbone interact. energy: -2.348 local terms energy: -409.467566 where: bonds (distance) C4'-P energy: -81.564 bonds (distance) P-C4' energy: -85.584 flat angles C4'-P-C4' energy: -89.588 flat angles P-C4'-P energy: -60.512 tors. eta vs tors. theta energy: -92.220 Dist. restrs. and SS energy: 3.281 (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: 108 Temperature: 1.150000 Total energy: -1273.146640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.146640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.874663 (E_RNA) where: Base-Base interactions energy: -888.874 where: short stacking energy: -369.766 Base-Backbone interact. energy: -0.978 local terms energy: -387.022939 where: bonds (distance) C4'-P energy: -79.033 bonds (distance) P-C4' energy: -86.518 flat angles C4'-P-C4' energy: -85.056 flat angles P-C4'-P energy: -48.733 tors. eta vs tors. theta energy: -87.683 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: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1205.766737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.766737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.863562 (E_RNA) where: Base-Base interactions energy: -857.892 where: short stacking energy: -339.588 Base-Backbone interact. energy: 1.647 local terms energy: -361.618938 where: bonds (distance) C4'-P energy: -61.969 bonds (distance) P-C4' energy: -85.113 flat angles C4'-P-C4' energy: -82.686 flat angles P-C4'-P energy: -55.353 tors. eta vs tors. theta energy: -76.499 Dist. restrs. and SS energy: 12.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1184.221842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.221842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.588326 (E_RNA) where: Base-Base interactions energy: -844.581 where: short stacking energy: -326.807 Base-Backbone interact. energy: -0.522 local terms energy: -347.484538 where: bonds (distance) C4'-P energy: -74.419 bonds (distance) P-C4' energy: -65.746 flat angles C4'-P-C4' energy: -84.270 flat angles P-C4'-P energy: -49.891 tors. eta vs tors. theta energy: -73.159 Dist. restrs. and SS energy: 8.366 (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: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1059.454115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.454115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.038900 (E_RNA) where: Base-Base interactions energy: -774.329 where: short stacking energy: -299.255 Base-Backbone interact. energy: -0.886 local terms energy: -292.823934 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -73.685 flat angles C4'-P-C4' energy: -71.923 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -61.175 Dist. restrs. and SS energy: 8.585 (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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -938.496475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.496475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.162506 (E_RNA) where: Base-Base interactions energy: -645.373 where: short stacking energy: -263.450 Base-Backbone interact. energy: 4.041 local terms energy: -315.830691 where: bonds (distance) C4'-P energy: -81.890 bonds (distance) P-C4' energy: -67.612 flat angles C4'-P-C4' energy: -66.455 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -66.758 Dist. restrs. and SS energy: 18.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1632.544624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.544624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.462035 (E_RNA) where: Base-Base interactions energy: -1139.325 where: short stacking energy: -432.242 Base-Backbone interact. energy: -2.201 local terms energy: -491.936498 where: bonds (distance) C4'-P energy: -100.468 bonds (distance) P-C4' energy: -90.669 flat angles C4'-P-C4' energy: -110.704 flat angles P-C4'-P energy: -76.346 tors. eta vs tors. theta energy: -113.749 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: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1506.266330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.266330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.107698 (E_RNA) where: Base-Base interactions energy: -1054.712 where: short stacking energy: -405.246 Base-Backbone interact. energy: -2.759 local terms energy: -454.637207 where: bonds (distance) C4'-P energy: -94.443 bonds (distance) P-C4' energy: -88.274 flat angles C4'-P-C4' energy: -98.479 flat angles P-C4'-P energy: -59.107 tors. eta vs tors. theta energy: -114.334 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: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1489.895062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.895062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.929817 (E_RNA) where: Base-Base interactions energy: -1037.889 where: short stacking energy: -395.094 Base-Backbone interact. energy: -0.403 local terms energy: -452.637035 where: bonds (distance) C4'-P energy: -96.575 bonds (distance) P-C4' energy: -98.096 flat angles C4'-P-C4' energy: -90.092 flat angles P-C4'-P energy: -59.463 tors. eta vs tors. theta energy: -108.411 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1466.329068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.329068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.358316 (E_RNA) where: Base-Base interactions energy: -1026.788 where: short stacking energy: -408.386 Base-Backbone interact. energy: -3.656 local terms energy: -436.914326 where: bonds (distance) C4'-P energy: -89.381 bonds (distance) P-C4' energy: -99.273 flat angles C4'-P-C4' energy: -91.495 flat angles P-C4'-P energy: -51.584 tors. eta vs tors. theta energy: -105.181 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1375.470238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.470238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.034105 (E_RNA) where: Base-Base interactions energy: -949.448 where: short stacking energy: -368.170 Base-Backbone interact. energy: 1.126 local terms energy: -428.712582 where: bonds (distance) C4'-P energy: -81.109 bonds (distance) P-C4' energy: -88.158 flat angles C4'-P-C4' energy: -90.284 flat angles P-C4'-P energy: -62.330 tors. eta vs tors. theta energy: -106.831 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1295.534754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.534754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.403039 (E_RNA) where: Base-Base interactions energy: -892.311 where: short stacking energy: -364.056 Base-Backbone interact. energy: -2.186 local terms energy: -404.905860 where: bonds (distance) C4'-P energy: -70.541 bonds (distance) P-C4' energy: -93.955 flat angles C4'-P-C4' energy: -96.734 flat angles P-C4'-P energy: -54.435 tors. eta vs tors. theta energy: -89.241 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: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1210.888751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.888751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.220902 (E_RNA) where: Base-Base interactions energy: -862.167 where: short stacking energy: -312.955 Base-Backbone interact. energy: 7.232 local terms energy: -366.286675 where: bonds (distance) C4'-P energy: -82.216 bonds (distance) P-C4' energy: -76.894 flat angles C4'-P-C4' energy: -83.842 flat angles P-C4'-P energy: -56.863 tors. eta vs tors. theta energy: -66.472 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: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1147.554680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.554680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.910983 (E_RNA) where: Base-Base interactions energy: -796.478 where: short stacking energy: -305.497 Base-Backbone interact. energy: 1.670 local terms energy: -362.102253 where: bonds (distance) C4'-P energy: -63.859 bonds (distance) P-C4' energy: -80.397 flat angles C4'-P-C4' energy: -81.026 flat angles P-C4'-P energy: -53.371 tors. eta vs tors. theta energy: -83.449 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: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1093.954860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.954860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.372602 (E_RNA) where: Base-Base interactions energy: -729.454 where: short stacking energy: -299.789 Base-Backbone interact. energy: 0.469 local terms energy: -373.388526 where: bonds (distance) C4'-P energy: -84.511 bonds (distance) P-C4' energy: -84.750 flat angles C4'-P-C4' energy: -91.107 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -71.608 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: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -992.055370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.055370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.960562 (E_RNA) where: Base-Base interactions energy: -707.672 where: short stacking energy: -297.669 Base-Backbone interact. energy: 1.055 local terms energy: -300.343398 where: bonds (distance) C4'-P energy: -69.287 bonds (distance) P-C4' energy: -78.998 flat angles C4'-P-C4' energy: -75.512 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -54.649 Dist. restrs. and SS energy: 14.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1622.653630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.653630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.547231 (E_RNA) where: Base-Base interactions energy: -1149.332 where: short stacking energy: -446.437 Base-Backbone interact. energy: -3.814 local terms energy: -470.401719 where: bonds (distance) C4'-P energy: -89.876 bonds (distance) P-C4' energy: -88.097 flat angles C4'-P-C4' energy: -100.668 flat angles P-C4'-P energy: -71.423 tors. eta vs tors. theta energy: -120.337 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1496.015705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.015705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.895417 (E_RNA) where: Base-Base interactions energy: -1031.607 where: short stacking energy: -409.899 Base-Backbone interact. energy: -2.194 local terms energy: -470.095300 where: bonds (distance) C4'-P energy: -86.652 bonds (distance) P-C4' energy: -86.166 flat angles C4'-P-C4' energy: -102.142 flat angles P-C4'-P energy: -68.922 tors. eta vs tors. theta energy: -126.212 Dist. restrs. and SS energy: 7.880 (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: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1471.447371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.447371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.208658 (E_RNA) where: Base-Base interactions energy: -1019.124 where: short stacking energy: -391.773 Base-Backbone interact. energy: -3.322 local terms energy: -450.762396 where: bonds (distance) C4'-P energy: -88.649 bonds (distance) P-C4' energy: -97.482 flat angles C4'-P-C4' energy: -86.774 flat angles P-C4'-P energy: -74.635 tors. eta vs tors. theta energy: -103.222 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1477.854732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.854732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.604584 (E_RNA) where: Base-Base interactions energy: -1034.450 where: short stacking energy: -397.941 Base-Backbone interact. energy: -1.712 local terms energy: -443.442312 where: bonds (distance) C4'-P energy: -87.724 bonds (distance) P-C4' energy: -85.066 flat angles C4'-P-C4' energy: -102.806 flat angles P-C4'-P energy: -58.272 tors. eta vs tors. theta energy: -109.574 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1406.682716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.682716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.322959 (E_RNA) where: Base-Base interactions energy: -973.213 where: short stacking energy: -382.355 Base-Backbone interact. energy: -2.992 local terms energy: -431.117506 where: bonds (distance) C4'-P energy: -92.351 bonds (distance) P-C4' energy: -93.460 flat angles C4'-P-C4' energy: -101.863 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -94.430 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: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1313.594942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.594942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.239752 (E_RNA) where: Base-Base interactions energy: -896.054 where: short stacking energy: -360.191 Base-Backbone interact. energy: 0.680 local terms energy: -421.866278 where: bonds (distance) C4'-P energy: -80.516 bonds (distance) P-C4' energy: -90.371 flat angles C4'-P-C4' energy: -98.076 flat angles P-C4'-P energy: -62.886 tors. eta vs tors. theta energy: -90.017 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: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1199.231748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.231748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.848825 (E_RNA) where: Base-Base interactions energy: -844.130 where: short stacking energy: -325.461 Base-Backbone interact. energy: 3.487 local terms energy: -369.206391 where: bonds (distance) C4'-P energy: -82.020 bonds (distance) P-C4' energy: -80.687 flat angles C4'-P-C4' energy: -83.823 flat angles P-C4'-P energy: -52.479 tors. eta vs tors. theta energy: -70.198 Dist. restrs. and SS energy: 10.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1167.007362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.007362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.339548 (E_RNA) where: Base-Base interactions energy: -829.607 where: short stacking energy: -346.323 Base-Backbone interact. energy: -0.387 local terms energy: -348.345532 where: bonds (distance) C4'-P energy: -76.949 bonds (distance) P-C4' energy: -81.474 flat angles C4'-P-C4' energy: -76.862 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -76.016 Dist. restrs. and SS energy: 11.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1068.829839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.829839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.004733 (E_RNA) where: Base-Base interactions energy: -716.433 where: short stacking energy: -284.780 Base-Backbone interact. energy: -0.106 local terms energy: -359.466088 where: bonds (distance) C4'-P energy: -86.435 bonds (distance) P-C4' energy: -79.426 flat angles C4'-P-C4' energy: -88.923 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -67.265 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -930.148303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.148303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.697706 (E_RNA) where: Base-Base interactions energy: -635.982 where: short stacking energy: -249.448 Base-Backbone interact. energy: -3.197 local terms energy: -312.518281 where: bonds (distance) C4'-P energy: -80.487 bonds (distance) P-C4' energy: -64.502 flat angles C4'-P-C4' energy: -81.550 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 21.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1623.464261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.464261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.467622 (E_RNA) where: Base-Base interactions energy: -1158.160 where: short stacking energy: -446.556 Base-Backbone interact. energy: -0.223 local terms energy: -466.085532 where: bonds (distance) C4'-P energy: -85.935 bonds (distance) P-C4' energy: -88.887 flat angles C4'-P-C4' energy: -101.025 flat angles P-C4'-P energy: -71.896 tors. eta vs tors. theta energy: -118.344 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1550.116419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.116419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.225282 (E_RNA) where: Base-Base interactions energy: -1092.114 where: short stacking energy: -450.548 Base-Backbone interact. energy: 0.441 local terms energy: -465.552618 where: bonds (distance) C4'-P energy: -88.630 bonds (distance) P-C4' energy: -92.608 flat angles C4'-P-C4' energy: -97.948 flat angles P-C4'-P energy: -59.779 tors. eta vs tors. theta energy: -126.588 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1456.577710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.577710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.691248 (E_RNA) where: Base-Base interactions energy: -1026.213 where: short stacking energy: -408.778 Base-Backbone interact. energy: -3.182 local terms energy: -428.296158 where: bonds (distance) C4'-P energy: -92.172 bonds (distance) P-C4' energy: -94.644 flat angles C4'-P-C4' energy: -98.132 flat angles P-C4'-P energy: -52.647 tors. eta vs tors. theta energy: -90.701 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1448.647651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.647651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.103163 (E_RNA) where: Base-Base interactions energy: -1023.738 where: short stacking energy: -410.139 Base-Backbone interact. energy: -0.936 local terms energy: -425.428757 where: bonds (distance) C4'-P energy: -87.920 bonds (distance) P-C4' energy: -85.404 flat angles C4'-P-C4' energy: -85.888 flat angles P-C4'-P energy: -56.370 tors. eta vs tors. theta energy: -109.847 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: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1373.304906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.304906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.145374 (E_RNA) where: Base-Base interactions energy: -973.879 where: short stacking energy: -377.537 Base-Backbone interact. energy: -2.901 local terms energy: -399.365493 where: bonds (distance) C4'-P energy: -79.551 bonds (distance) P-C4' energy: -79.116 flat angles C4'-P-C4' energy: -95.999 flat angles P-C4'-P energy: -51.502 tors. eta vs tors. theta energy: -93.197 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1307.135570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.135570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.289881 (E_RNA) where: Base-Base interactions energy: -913.702 where: short stacking energy: -364.349 Base-Backbone interact. energy: -1.695 local terms energy: -394.893418 where: bonds (distance) C4'-P energy: -75.544 bonds (distance) P-C4' energy: -74.466 flat angles C4'-P-C4' energy: -94.451 flat angles P-C4'-P energy: -51.513 tors. eta vs tors. theta energy: -98.919 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1226.700160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.700160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.216269 (E_RNA) where: Base-Base interactions energy: -853.790 where: short stacking energy: -319.712 Base-Backbone interact. energy: 6.466 local terms energy: -393.891686 where: bonds (distance) C4'-P energy: -90.323 bonds (distance) P-C4' energy: -86.062 flat angles C4'-P-C4' energy: -91.974 flat angles P-C4'-P energy: -51.959 tors. eta vs tors. theta energy: -73.574 Dist. restrs. and SS energy: 14.516 (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: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1155.782440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.782440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.717890 (E_RNA) where: Base-Base interactions energy: -794.356 where: short stacking energy: -315.724 Base-Backbone interact. energy: -1.739 local terms energy: -369.623155 where: bonds (distance) C4'-P energy: -76.493 bonds (distance) P-C4' energy: -79.049 flat angles C4'-P-C4' energy: -78.013 flat angles P-C4'-P energy: -55.365 tors. eta vs tors. theta energy: -80.704 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1054.666306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.666306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.950106 (E_RNA) where: Base-Base interactions energy: -718.352 where: short stacking energy: -288.981 Base-Backbone interact. energy: -4.425 local terms energy: -339.172843 where: bonds (distance) C4'-P energy: -71.662 bonds (distance) P-C4' energy: -77.439 flat angles C4'-P-C4' energy: -83.323 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -58.530 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -951.290356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.290356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.112519 (E_RNA) where: Base-Base interactions energy: -656.401 where: short stacking energy: -277.086 Base-Backbone interact. energy: 3.502 local terms energy: -322.212867 where: bonds (distance) C4'-P energy: -79.327 bonds (distance) P-C4' energy: -73.964 flat angles C4'-P-C4' energy: -68.858 flat angles P-C4'-P energy: -54.786 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 23.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1636.956650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.956650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.707535 (E_RNA) where: Base-Base interactions energy: -1175.507 where: short stacking energy: -451.948 Base-Backbone interact. energy: -1.244 local terms energy: -460.956612 where: bonds (distance) C4'-P energy: -94.314 bonds (distance) P-C4' energy: -86.132 flat angles C4'-P-C4' energy: -102.031 flat angles P-C4'-P energy: -61.428 tors. eta vs tors. theta energy: -117.051 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1479.165871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.165871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.659467 (E_RNA) where: Base-Base interactions energy: -1048.715 where: short stacking energy: -402.356 Base-Backbone interact. energy: -3.420 local terms energy: -435.524419 where: bonds (distance) C4'-P energy: -87.164 bonds (distance) P-C4' energy: -90.033 flat angles C4'-P-C4' energy: -98.243 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -117.352 Dist. restrs. and SS energy: 8.494 (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: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1492.977127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.977127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.080744 (E_RNA) where: Base-Base interactions energy: -1070.279 where: short stacking energy: -401.314 Base-Backbone interact. energy: -3.150 local terms energy: -420.652373 where: bonds (distance) C4'-P energy: -81.619 bonds (distance) P-C4' energy: -83.378 flat angles C4'-P-C4' energy: -100.690 flat angles P-C4'-P energy: -51.789 tors. eta vs tors. theta energy: -103.175 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1445.252716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.252716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.648319 (E_RNA) where: Base-Base interactions energy: -1031.215 where: short stacking energy: -401.032 Base-Backbone interact. energy: -1.502 local terms energy: -413.931363 where: bonds (distance) C4'-P energy: -85.332 bonds (distance) P-C4' energy: -83.219 flat angles C4'-P-C4' energy: -90.861 flat angles P-C4'-P energy: -48.052 tors. eta vs tors. theta energy: -106.467 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1350.588392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.588392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.584083 (E_RNA) where: Base-Base interactions energy: -932.412 where: short stacking energy: -356.847 Base-Backbone interact. energy: -0.400 local terms energy: -418.771914 where: bonds (distance) C4'-P energy: -91.518 bonds (distance) P-C4' energy: -81.626 flat angles C4'-P-C4' energy: -84.513 flat angles P-C4'-P energy: -62.537 tors. eta vs tors. theta energy: -98.577 Dist. restrs. and SS energy: 0.996 (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: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1288.992416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.992416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.432085 (E_RNA) where: Base-Base interactions energy: -897.093 where: short stacking energy: -359.907 Base-Backbone interact. energy: -1.798 local terms energy: -393.541077 where: bonds (distance) C4'-P energy: -92.424 bonds (distance) P-C4' energy: -88.073 flat angles C4'-P-C4' energy: -75.645 flat angles P-C4'-P energy: -50.607 tors. eta vs tors. theta energy: -86.791 Dist. restrs. and SS energy: 3.440 (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: 112 Temperature: 1.200000 Total energy: -1228.231210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.231210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.311991 (E_RNA) where: Base-Base interactions energy: -862.537 where: short stacking energy: -327.987 Base-Backbone interact. energy: -0.925 local terms energy: -372.849711 where: bonds (distance) C4'-P energy: -70.911 bonds (distance) P-C4' energy: -77.386 flat angles C4'-P-C4' energy: -86.023 flat angles P-C4'-P energy: -60.276 tors. eta vs tors. theta energy: -78.253 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: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1181.830979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.830979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.648749 (E_RNA) where: Base-Base interactions energy: -827.909 where: short stacking energy: -334.557 Base-Backbone interact. energy: -1.027 local terms energy: -360.712370 where: bonds (distance) C4'-P energy: -74.344 bonds (distance) P-C4' energy: -87.973 flat angles C4'-P-C4' energy: -76.351 flat angles P-C4'-P energy: -53.440 tors. eta vs tors. theta energy: -68.605 Dist. restrs. and SS energy: 7.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1063.878443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.878443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.849424 (E_RNA) where: Base-Base interactions energy: -731.435 where: short stacking energy: -289.750 Base-Backbone interact. energy: -1.818 local terms energy: -336.596182 where: bonds (distance) C4'-P energy: -74.956 bonds (distance) P-C4' energy: -74.891 flat angles C4'-P-C4' energy: -78.027 flat angles P-C4'-P energy: -47.669 tors. eta vs tors. theta energy: -61.053 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -977.326437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.326437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.977998 (E_RNA) where: Base-Base interactions energy: -631.928 where: short stacking energy: -260.875 Base-Backbone interact. energy: -5.955 local terms energy: -353.094617 where: bonds (distance) C4'-P energy: -75.919 bonds (distance) P-C4' energy: -90.523 flat angles C4'-P-C4' energy: -92.202 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -56.200 Dist. restrs. and SS energy: 13.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1611.103679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.103679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.803648 (E_RNA) where: Base-Base interactions energy: -1145.177 where: short stacking energy: -447.270 Base-Backbone interact. energy: 1.684 local terms energy: -468.310731 where: bonds (distance) C4'-P energy: -85.356 bonds (distance) P-C4' energy: -74.646 flat angles C4'-P-C4' energy: -110.231 flat angles P-C4'-P energy: -73.829 tors. eta vs tors. theta energy: -124.249 Dist. restrs. and SS energy: 0.700 (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: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1520.809117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.809117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.504734 (E_RNA) where: Base-Base interactions energy: -1070.662 where: short stacking energy: -413.938 Base-Backbone interact. energy: 0.578 local terms energy: -456.420400 where: bonds (distance) C4'-P energy: -87.201 bonds (distance) P-C4' energy: -95.619 flat angles C4'-P-C4' energy: -108.591 flat angles P-C4'-P energy: -49.032 tors. eta vs tors. theta energy: -115.979 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1487.370127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.370127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.887965 (E_RNA) where: Base-Base interactions energy: -1045.804 where: short stacking energy: -414.964 Base-Backbone interact. energy: -1.876 local terms energy: -440.207712 where: bonds (distance) C4'-P energy: -97.042 bonds (distance) P-C4' energy: -79.746 flat angles C4'-P-C4' energy: -103.668 flat angles P-C4'-P energy: -54.414 tors. eta vs tors. theta energy: -105.338 Dist. restrs. and SS energy: 0.518 (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: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1482.117409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.117409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.587829 (E_RNA) where: Base-Base interactions energy: -1063.742 where: short stacking energy: -394.301 Base-Backbone interact. energy: -1.853 local terms energy: -417.992665 where: bonds (distance) C4'-P energy: -82.444 bonds (distance) P-C4' energy: -78.227 flat angles C4'-P-C4' energy: -89.517 flat angles P-C4'-P energy: -58.333 tors. eta vs tors. theta energy: -109.472 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1360.171329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.171329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.874925 (E_RNA) where: Base-Base interactions energy: -948.941 where: short stacking energy: -381.506 Base-Backbone interact. energy: -0.129 local terms energy: -411.804717 where: bonds (distance) C4'-P energy: -72.427 bonds (distance) P-C4' energy: -94.830 flat angles C4'-P-C4' energy: -97.602 flat angles P-C4'-P energy: -47.516 tors. eta vs tors. theta energy: -99.430 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1267.599713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.599713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.932391 (E_RNA) where: Base-Base interactions energy: -883.227 where: short stacking energy: -338.389 Base-Backbone interact. energy: 2.339 local terms energy: -395.044285 where: bonds (distance) C4'-P energy: -78.343 bonds (distance) P-C4' energy: -80.211 flat angles C4'-P-C4' energy: -96.367 flat angles P-C4'-P energy: -54.746 tors. eta vs tors. theta energy: -85.376 Dist. restrs. and SS energy: 8.333 (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: 113 Temperature: 1.200000 Total energy: -1251.208605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.208605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.750880 (E_RNA) where: Base-Base interactions energy: -879.370 where: short stacking energy: -338.619 Base-Backbone interact. energy: -0.633 local terms energy: -373.747719 where: bonds (distance) C4'-P energy: -74.695 bonds (distance) P-C4' energy: -74.566 flat angles C4'-P-C4' energy: -89.557 flat angles P-C4'-P energy: -46.269 tors. eta vs tors. theta energy: -88.660 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1122.575976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.575976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.396258 (E_RNA) where: Base-Base interactions energy: -772.180 where: short stacking energy: -296.548 Base-Backbone interact. energy: -0.321 local terms energy: -362.895080 where: bonds (distance) C4'-P energy: -73.972 bonds (distance) P-C4' energy: -92.381 flat angles C4'-P-C4' energy: -77.611 flat angles P-C4'-P energy: -53.488 tors. eta vs tors. theta energy: -65.444 Dist. restrs. and SS energy: 12.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1118.024480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.024480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.459306 (E_RNA) where: Base-Base interactions energy: -802.735 where: short stacking energy: -328.733 Base-Backbone interact. energy: 0.396 local terms energy: -324.120332 where: bonds (distance) C4'-P energy: -63.694 bonds (distance) P-C4' energy: -59.418 flat angles C4'-P-C4' energy: -76.671 flat angles P-C4'-P energy: -56.422 tors. eta vs tors. theta energy: -67.915 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -984.086108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.086108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.775148 (E_RNA) where: Base-Base interactions energy: -684.414 where: short stacking energy: -290.851 Base-Backbone interact. energy: -1.784 local terms energy: -311.577755 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -64.860 flat angles C4'-P-C4' energy: -78.694 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -65.391 Dist. restrs. and SS energy: 13.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1628.844888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.844888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.805093 (E_RNA) where: Base-Base interactions energy: -1147.529 where: short stacking energy: -452.561 Base-Backbone interact. energy: -2.929 local terms energy: -479.347266 where: bonds (distance) C4'-P energy: -98.739 bonds (distance) P-C4' energy: -87.384 flat angles C4'-P-C4' energy: -98.191 flat angles P-C4'-P energy: -70.115 tors. eta vs tors. theta energy: -124.918 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1501.639133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.639133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.930099 (E_RNA) where: Base-Base interactions energy: -1064.832 where: short stacking energy: -443.237 Base-Backbone interact. energy: -0.247 local terms energy: -441.851179 where: bonds (distance) C4'-P energy: -82.568 bonds (distance) P-C4' energy: -90.168 flat angles C4'-P-C4' energy: -97.281 flat angles P-C4'-P energy: -58.296 tors. eta vs tors. theta energy: -113.537 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1504.951052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.951052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.160516 (E_RNA) where: Base-Base interactions energy: -1073.213 where: short stacking energy: -418.400 Base-Backbone interact. energy: 2.049 local terms energy: -434.996548 where: bonds (distance) C4'-P energy: -73.271 bonds (distance) P-C4' energy: -94.321 flat angles C4'-P-C4' energy: -85.612 flat angles P-C4'-P energy: -62.294 tors. eta vs tors. theta energy: -119.499 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1452.717321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.717321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.584906 (E_RNA) where: Base-Base interactions energy: -1034.124 where: short stacking energy: -386.712 Base-Backbone interact. energy: -4.180 local terms energy: -416.280809 where: bonds (distance) C4'-P energy: -77.959 bonds (distance) P-C4' energy: -86.407 flat angles C4'-P-C4' energy: -91.559 flat angles P-C4'-P energy: -50.811 tors. eta vs tors. theta energy: -109.545 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1375.237631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.237631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.725638 (E_RNA) where: Base-Base interactions energy: -952.546 where: short stacking energy: -385.221 Base-Backbone interact. energy: -2.090 local terms energy: -421.089381 where: bonds (distance) C4'-P energy: -77.380 bonds (distance) P-C4' energy: -92.476 flat angles C4'-P-C4' energy: -96.821 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -105.117 Dist. restrs. and SS energy: 0.488 (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: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1286.924101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.924101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.237366 (E_RNA) where: Base-Base interactions energy: -897.711 where: short stacking energy: -356.408 Base-Backbone interact. energy: 0.474 local terms energy: -399.000540 where: bonds (distance) C4'-P energy: -72.857 bonds (distance) P-C4' energy: -71.178 flat angles C4'-P-C4' energy: -89.400 flat angles P-C4'-P energy: -69.571 tors. eta vs tors. theta energy: -95.995 Dist. restrs. and SS energy: 9.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1236.991155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.991155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.278466 (E_RNA) where: Base-Base interactions energy: -843.035 where: short stacking energy: -361.134 Base-Backbone interact. energy: -1.733 local terms energy: -397.510962 where: bonds (distance) C4'-P energy: -86.965 bonds (distance) P-C4' energy: -75.313 flat angles C4'-P-C4' energy: -88.983 flat angles P-C4'-P energy: -57.338 tors. eta vs tors. theta energy: -88.912 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: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1103.770506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.770506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.356773 (E_RNA) where: Base-Base interactions energy: -749.501 where: short stacking energy: -320.076 Base-Backbone interact. energy: -0.469 local terms energy: -366.387417 where: bonds (distance) C4'-P energy: -76.811 bonds (distance) P-C4' energy: -76.717 flat angles C4'-P-C4' energy: -89.234 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -84.329 Dist. restrs. and SS energy: 12.586 (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: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1099.088853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.088853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.357983 (E_RNA) where: Base-Base interactions energy: -773.179 where: short stacking energy: -311.641 Base-Backbone interact. energy: -2.300 local terms energy: -327.879203 where: bonds (distance) C4'-P energy: -78.895 bonds (distance) P-C4' energy: -60.767 flat angles C4'-P-C4' energy: -79.472 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -75.590 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: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -985.905596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.905596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.892323 (E_RNA) where: Base-Base interactions energy: -697.275 where: short stacking energy: -273.202 Base-Backbone interact. energy: -3.873 local terms energy: -296.744197 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -64.060 flat angles C4'-P-C4' energy: -73.652 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -54.024 Dist. restrs. and SS energy: 11.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1644.400015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.400015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.199700 (E_RNA) where: Base-Base interactions energy: -1194.565 where: short stacking energy: -456.007 Base-Backbone interact. energy: -2.818 local terms energy: -447.817524 where: bonds (distance) C4'-P energy: -84.636 bonds (distance) P-C4' energy: -76.320 flat angles C4'-P-C4' energy: -95.894 flat angles P-C4'-P energy: -66.774 tors. eta vs tors. theta energy: -124.193 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1561.653114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.653114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.720022 (E_RNA) where: Base-Base interactions energy: -1091.159 where: short stacking energy: -424.367 Base-Backbone interact. energy: -3.455 local terms energy: -468.106384 where: bonds (distance) C4'-P energy: -94.348 bonds (distance) P-C4' energy: -91.263 flat angles C4'-P-C4' energy: -94.471 flat angles P-C4'-P energy: -77.322 tors. eta vs tors. theta energy: -110.703 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1487.001383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.001383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.204799 (E_RNA) where: Base-Base interactions energy: -1022.905 where: short stacking energy: -394.943 Base-Backbone interact. energy: -3.647 local terms energy: -468.652762 where: bonds (distance) C4'-P energy: -87.185 bonds (distance) P-C4' energy: -97.979 flat angles C4'-P-C4' energy: -105.612 flat angles P-C4'-P energy: -63.569 tors. eta vs tors. theta energy: -114.307 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: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1458.469654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.469654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.608751 (E_RNA) where: Base-Base interactions energy: -1025.404 where: short stacking energy: -379.268 Base-Backbone interact. energy: -1.407 local terms energy: -432.798202 where: bonds (distance) C4'-P energy: -85.389 bonds (distance) P-C4' energy: -76.565 flat angles C4'-P-C4' energy: -91.491 flat angles P-C4'-P energy: -66.770 tors. eta vs tors. theta energy: -112.583 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: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1369.196716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.196716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.199711 (E_RNA) where: Base-Base interactions energy: -964.263 where: short stacking energy: -373.841 Base-Backbone interact. energy: -1.651 local terms energy: -404.286166 where: bonds (distance) C4'-P energy: -71.620 bonds (distance) P-C4' energy: -81.935 flat angles C4'-P-C4' energy: -95.664 flat angles P-C4'-P energy: -63.794 tors. eta vs tors. theta energy: -91.273 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1282.078947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.078947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.862354 (E_RNA) where: Base-Base interactions energy: -895.584 where: short stacking energy: -365.025 Base-Backbone interact. energy: 0.722 local terms energy: -391.000582 where: bonds (distance) C4'-P energy: -82.063 bonds (distance) P-C4' energy: -78.998 flat angles C4'-P-C4' energy: -80.158 flat angles P-C4'-P energy: -51.616 tors. eta vs tors. theta energy: -98.165 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1282.529597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.529597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.108671 (E_RNA) where: Base-Base interactions energy: -898.498 where: short stacking energy: -343.032 Base-Backbone interact. energy: -2.979 local terms energy: -387.631765 where: bonds (distance) C4'-P energy: -87.774 bonds (distance) P-C4' energy: -77.623 flat angles C4'-P-C4' energy: -85.712 flat angles P-C4'-P energy: -52.228 tors. eta vs tors. theta energy: -84.295 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1119.990401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.990401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.539161 (E_RNA) where: Base-Base interactions energy: -790.797 where: short stacking energy: -300.647 Base-Backbone interact. energy: -1.852 local terms energy: -336.889424 where: bonds (distance) C4'-P energy: -81.324 bonds (distance) P-C4' energy: -59.574 flat angles C4'-P-C4' energy: -67.707 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -84.711 Dist. restrs. and SS energy: 9.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1109.649728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.649728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.514005 (E_RNA) where: Base-Base interactions energy: -766.195 where: short stacking energy: -285.666 Base-Backbone interact. energy: -5.472 local terms energy: -347.846984 where: bonds (distance) C4'-P energy: -55.460 bonds (distance) P-C4' energy: -81.462 flat angles C4'-P-C4' energy: -92.147 flat angles P-C4'-P energy: -50.060 tors. eta vs tors. theta energy: -68.718 Dist. restrs. and SS energy: 9.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -975.508299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.508299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.616761 (E_RNA) where: Base-Base interactions energy: -659.070 where: short stacking energy: -258.751 Base-Backbone interact. energy: 5.046 local terms energy: -333.593367 where: bonds (distance) C4'-P energy: -77.740 bonds (distance) P-C4' energy: -82.769 flat angles C4'-P-C4' energy: -74.835 flat angles P-C4'-P energy: -48.824 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 12.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1626.324617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.324617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.344642 (E_RNA) where: Base-Base interactions energy: -1157.120 where: short stacking energy: -442.688 Base-Backbone interact. energy: -1.589 local terms energy: -468.635962 where: bonds (distance) C4'-P energy: -82.787 bonds (distance) P-C4' energy: -97.583 flat angles C4'-P-C4' energy: -99.946 flat angles P-C4'-P energy: -64.305 tors. eta vs tors. theta energy: -124.015 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1605.753244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.753244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.542715 (E_RNA) where: Base-Base interactions energy: -1140.433 where: short stacking energy: -452.241 Base-Backbone interact. energy: -2.570 local terms energy: -463.539580 where: bonds (distance) C4'-P energy: -93.451 bonds (distance) P-C4' energy: -81.130 flat angles C4'-P-C4' energy: -97.205 flat angles P-C4'-P energy: -69.464 tors. eta vs tors. theta energy: -122.289 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1491.311083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.311083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.637945 (E_RNA) where: Base-Base interactions energy: -1075.173 where: short stacking energy: -405.941 Base-Backbone interact. energy: -4.748 local terms energy: -412.717318 where: bonds (distance) C4'-P energy: -79.035 bonds (distance) P-C4' energy: -85.973 flat angles C4'-P-C4' energy: -80.319 flat angles P-C4'-P energy: -66.647 tors. eta vs tors. theta energy: -100.744 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1450.962073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.962073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.364560 (E_RNA) where: Base-Base interactions energy: -1016.828 where: short stacking energy: -411.236 Base-Backbone interact. energy: -5.035 local terms energy: -438.500950 where: bonds (distance) C4'-P energy: -69.832 bonds (distance) P-C4' energy: -84.913 flat angles C4'-P-C4' energy: -107.346 flat angles P-C4'-P energy: -64.027 tors. eta vs tors. theta energy: -112.383 Dist. restrs. and SS energy: 9.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1388.335988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.335988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.045581 (E_RNA) where: Base-Base interactions energy: -946.629 where: short stacking energy: -382.566 Base-Backbone interact. energy: -4.175 local terms energy: -440.241689 where: bonds (distance) C4'-P energy: -79.137 bonds (distance) P-C4' energy: -82.607 flat angles C4'-P-C4' energy: -109.114 flat angles P-C4'-P energy: -65.485 tors. eta vs tors. theta energy: -103.898 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: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1337.686930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.686930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.530307 (E_RNA) where: Base-Base interactions energy: -944.342 where: short stacking energy: -351.650 Base-Backbone interact. energy: -0.735 local terms energy: -394.453485 where: bonds (distance) C4'-P energy: -81.223 bonds (distance) P-C4' energy: -88.869 flat angles C4'-P-C4' energy: -81.588 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -105.225 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: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1233.472503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.472503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.419654 (E_RNA) where: Base-Base interactions energy: -854.981 where: short stacking energy: -345.061 Base-Backbone interact. energy: -1.201 local terms energy: -385.237994 where: bonds (distance) C4'-P energy: -70.801 bonds (distance) P-C4' energy: -81.853 flat angles C4'-P-C4' energy: -85.423 flat angles P-C4'-P energy: -62.413 tors. eta vs tors. theta energy: -84.748 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: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1086.197787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.197787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.814673 (E_RNA) where: Base-Base interactions energy: -746.862 where: short stacking energy: -281.269 Base-Backbone interact. energy: 0.271 local terms energy: -350.224025 where: bonds (distance) C4'-P energy: -72.111 bonds (distance) P-C4' energy: -86.094 flat angles C4'-P-C4' energy: -91.020 flat angles P-C4'-P energy: -46.568 tors. eta vs tors. theta energy: -54.430 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: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1067.508197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.508197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.637320 (E_RNA) where: Base-Base interactions energy: -747.355 where: short stacking energy: -299.010 Base-Backbone interact. energy: -1.447 local terms energy: -322.834915 where: bonds (distance) C4'-P energy: -69.351 bonds (distance) P-C4' energy: -65.677 flat angles C4'-P-C4' energy: -67.889 flat angles P-C4'-P energy: -50.571 tors. eta vs tors. theta energy: -69.348 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -946.528112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.528112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.380391 (E_RNA) where: Base-Base interactions energy: -654.930 where: short stacking energy: -265.758 Base-Backbone interact. energy: -3.727 local terms energy: -296.722693 where: bonds (distance) C4'-P energy: -60.699 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -76.542 flat angles P-C4'-P energy: -52.003 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: 8.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1609.560726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.560726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.301128 (E_RNA) where: Base-Base interactions energy: -1134.898 where: short stacking energy: -427.026 Base-Backbone interact. energy: -3.670 local terms energy: -471.733707 where: bonds (distance) C4'-P energy: -81.753 bonds (distance) P-C4' energy: -91.823 flat angles C4'-P-C4' energy: -102.350 flat angles P-C4'-P energy: -79.260 tors. eta vs tors. theta energy: -116.548 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1578.934546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.934546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.655133 (E_RNA) where: Base-Base interactions energy: -1103.103 where: short stacking energy: -428.820 Base-Backbone interact. energy: -2.621 local terms energy: -473.930732 where: bonds (distance) C4'-P energy: -95.873 bonds (distance) P-C4' energy: -83.328 flat angles C4'-P-C4' energy: -100.872 flat angles P-C4'-P energy: -67.882 tors. eta vs tors. theta energy: -125.975 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: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1537.984159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.984159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.752899 (E_RNA) where: Base-Base interactions energy: -1100.885 where: short stacking energy: -412.840 Base-Backbone interact. energy: 0.487 local terms energy: -439.355093 where: bonds (distance) C4'-P energy: -90.069 bonds (distance) P-C4' energy: -87.449 flat angles C4'-P-C4' energy: -87.837 flat angles P-C4'-P energy: -69.566 tors. eta vs tors. theta energy: -104.433 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: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1453.395316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.395316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.224008 (E_RNA) where: Base-Base interactions energy: -1017.458 where: short stacking energy: -399.939 Base-Backbone interact. energy: -1.521 local terms energy: -440.245108 where: bonds (distance) C4'-P energy: -89.860 bonds (distance) P-C4' energy: -89.113 flat angles C4'-P-C4' energy: -98.770 flat angles P-C4'-P energy: -59.462 tors. eta vs tors. theta energy: -103.041 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1414.024276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.024276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.639493 (E_RNA) where: Base-Base interactions energy: -991.008 where: short stacking energy: -391.239 Base-Backbone interact. energy: -1.334 local terms energy: -423.297946 where: bonds (distance) C4'-P energy: -70.592 bonds (distance) P-C4' energy: -87.293 flat angles C4'-P-C4' energy: -96.698 flat angles P-C4'-P energy: -62.914 tors. eta vs tors. theta energy: -105.800 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1306.150421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.150421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.224681 (E_RNA) where: Base-Base interactions energy: -905.141 where: short stacking energy: -339.868 Base-Backbone interact. energy: 1.237 local terms energy: -405.320552 where: bonds (distance) C4'-P energy: -81.035 bonds (distance) P-C4' energy: -87.550 flat angles C4'-P-C4' energy: -95.253 flat angles P-C4'-P energy: -59.113 tors. eta vs tors. theta energy: -82.369 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1277.259932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.259932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.850210 (E_RNA) where: Base-Base interactions energy: -897.217 where: short stacking energy: -349.925 Base-Backbone interact. energy: -1.321 local terms energy: -390.312773 where: bonds (distance) C4'-P energy: -70.223 bonds (distance) P-C4' energy: -88.281 flat angles C4'-P-C4' energy: -90.956 flat angles P-C4'-P energy: -54.851 tors. eta vs tors. theta energy: -86.001 Dist. restrs. and SS energy: 11.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1129.042169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.042169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.417328 (E_RNA) where: Base-Base interactions energy: -789.717 where: short stacking energy: -314.284 Base-Backbone interact. energy: -1.157 local terms energy: -349.542881 where: bonds (distance) C4'-P energy: -74.011 bonds (distance) P-C4' energy: -78.096 flat angles C4'-P-C4' energy: -77.701 flat angles P-C4'-P energy: -49.462 tors. eta vs tors. theta energy: -70.272 Dist. restrs. and SS energy: 11.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1062.818237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.818237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.702308 (E_RNA) where: Base-Base interactions energy: -734.753 where: short stacking energy: -298.848 Base-Backbone interact. energy: -2.398 local terms energy: -338.550636 where: bonds (distance) C4'-P energy: -64.816 bonds (distance) P-C4' energy: -65.062 flat angles C4'-P-C4' energy: -80.760 flat angles P-C4'-P energy: -61.318 tors. eta vs tors. theta energy: -66.595 Dist. restrs. and SS energy: 12.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -931.552668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.552668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.083363 (E_RNA) where: Base-Base interactions energy: -634.530 where: short stacking energy: -286.927 Base-Backbone interact. energy: -0.764 local terms energy: -308.788944 where: bonds (distance) C4'-P energy: -70.657 bonds (distance) P-C4' energy: -73.327 flat angles C4'-P-C4' energy: -70.835 flat angles P-C4'-P energy: -45.785 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 12.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1608.020836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.020836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.235407 (E_RNA) where: Base-Base interactions energy: -1141.833 where: short stacking energy: -442.972 Base-Backbone interact. energy: -3.513 local terms energy: -463.888785 where: bonds (distance) C4'-P energy: -90.942 bonds (distance) P-C4' energy: -95.881 flat angles C4'-P-C4' energy: -87.554 flat angles P-C4'-P energy: -71.861 tors. eta vs tors. theta energy: -117.650 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: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1577.267377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.267377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.674576 (E_RNA) where: Base-Base interactions energy: -1121.582 where: short stacking energy: -432.321 Base-Backbone interact. energy: -1.553 local terms energy: -454.539370 where: bonds (distance) C4'-P energy: -84.252 bonds (distance) P-C4' energy: -90.789 flat angles C4'-P-C4' energy: -102.953 flat angles P-C4'-P energy: -60.174 tors. eta vs tors. theta energy: -116.371 Dist. restrs. and SS energy: 0.407 (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: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1482.853233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.853233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.720534 (E_RNA) where: Base-Base interactions energy: -1059.129 where: short stacking energy: -393.888 Base-Backbone interact. energy: 2.215 local terms energy: -428.806675 where: bonds (distance) C4'-P energy: -87.098 bonds (distance) P-C4' energy: -77.452 flat angles C4'-P-C4' energy: -92.261 flat angles P-C4'-P energy: -65.921 tors. eta vs tors. theta energy: -106.075 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1446.473786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.473786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.581734 (E_RNA) where: Base-Base interactions energy: -1038.113 where: short stacking energy: -401.864 Base-Backbone interact. energy: -0.971 local terms energy: -408.497904 where: bonds (distance) C4'-P energy: -77.542 bonds (distance) P-C4' energy: -83.310 flat angles C4'-P-C4' energy: -89.606 flat angles P-C4'-P energy: -52.457 tors. eta vs tors. theta energy: -105.583 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1410.303292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.303292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.808069 (E_RNA) where: Base-Base interactions energy: -1012.338 where: short stacking energy: -385.476 Base-Backbone interact. energy: -1.347 local terms energy: -398.123247 where: bonds (distance) C4'-P energy: -82.082 bonds (distance) P-C4' energy: -69.974 flat angles C4'-P-C4' energy: -94.359 flat angles P-C4'-P energy: -59.953 tors. eta vs tors. theta energy: -91.756 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: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1263.407021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.407021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.938219 (E_RNA) where: Base-Base interactions energy: -895.147 where: short stacking energy: -357.040 Base-Backbone interact. energy: -1.334 local terms energy: -376.457550 where: bonds (distance) C4'-P energy: -77.697 bonds (distance) P-C4' energy: -68.152 flat angles C4'-P-C4' energy: -97.388 flat angles P-C4'-P energy: -50.930 tors. eta vs tors. theta energy: -82.290 Dist. restrs. and SS energy: 9.531 (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: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1253.495406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.495406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.372251 (E_RNA) where: Base-Base interactions energy: -887.468 where: short stacking energy: -349.763 Base-Backbone interact. energy: -4.597 local terms energy: -377.307896 where: bonds (distance) C4'-P energy: -86.154 bonds (distance) P-C4' energy: -69.203 flat angles C4'-P-C4' energy: -87.502 flat angles P-C4'-P energy: -62.207 tors. eta vs tors. theta energy: -72.243 Dist. restrs. and SS energy: 15.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1113.928717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.928717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.142919 (E_RNA) where: Base-Base interactions energy: -767.360 where: short stacking energy: -310.821 Base-Backbone interact. energy: -3.098 local terms energy: -349.684654 where: bonds (distance) C4'-P energy: -69.808 bonds (distance) P-C4' energy: -81.926 flat angles C4'-P-C4' energy: -70.484 flat angles P-C4'-P energy: -57.076 tors. eta vs tors. theta energy: -70.390 Dist. restrs. and SS energy: 6.214 (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: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1069.373477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.373477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.695391 (E_RNA) where: Base-Base interactions energy: -738.892 where: short stacking energy: -275.511 Base-Backbone interact. energy: 0.852 local terms energy: -339.655070 where: bonds (distance) C4'-P energy: -58.847 bonds (distance) P-C4' energy: -87.460 flat angles C4'-P-C4' energy: -72.540 flat angles P-C4'-P energy: -50.101 tors. eta vs tors. theta energy: -70.708 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -968.142532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.142532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.369340 (E_RNA) where: Base-Base interactions energy: -648.326 where: short stacking energy: -294.484 Base-Backbone interact. energy: -0.788 local terms energy: -336.254909 where: bonds (distance) C4'-P energy: -72.638 bonds (distance) P-C4' energy: -81.247 flat angles C4'-P-C4' energy: -81.574 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -59.800 Dist. restrs. and SS energy: 17.227 (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: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1609.487321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.487321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.523376 (E_RNA) where: Base-Base interactions energy: -1120.598 where: short stacking energy: -431.121 Base-Backbone interact. energy: -3.957 local terms energy: -485.968521 where: bonds (distance) C4'-P energy: -93.064 bonds (distance) P-C4' energy: -101.277 flat angles C4'-P-C4' energy: -107.394 flat angles P-C4'-P energy: -66.721 tors. eta vs tors. theta energy: -117.512 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1597.136626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.136626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.540307 (E_RNA) where: Base-Base interactions energy: -1131.046 where: short stacking energy: -448.397 Base-Backbone interact. energy: -2.229 local terms energy: -465.265697 where: bonds (distance) C4'-P energy: -82.620 bonds (distance) P-C4' energy: -92.594 flat angles C4'-P-C4' energy: -108.349 flat angles P-C4'-P energy: -64.177 tors. eta vs tors. theta energy: -117.526 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1486.902347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.902347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.650199 (E_RNA) where: Base-Base interactions energy: -1052.584 where: short stacking energy: -409.738 Base-Backbone interact. energy: -1.912 local terms energy: -434.154256 where: bonds (distance) C4'-P energy: -90.693 bonds (distance) P-C4' energy: -84.153 flat angles C4'-P-C4' energy: -98.795 flat angles P-C4'-P energy: -57.428 tors. eta vs tors. theta energy: -103.086 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1454.491900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.491900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.796089 (E_RNA) where: Base-Base interactions energy: -1011.530 where: short stacking energy: -402.533 Base-Backbone interact. energy: 0.136 local terms energy: -444.402610 where: bonds (distance) C4'-P energy: -98.094 bonds (distance) P-C4' energy: -83.511 flat angles C4'-P-C4' energy: -99.156 flat angles P-C4'-P energy: -60.448 tors. eta vs tors. theta energy: -103.194 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1407.120498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.120498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.782009 (E_RNA) where: Base-Base interactions energy: -1004.334 where: short stacking energy: -377.862 Base-Backbone interact. energy: -1.147 local terms energy: -402.300832 where: bonds (distance) C4'-P energy: -84.526 bonds (distance) P-C4' energy: -78.438 flat angles C4'-P-C4' energy: -91.034 flat angles P-C4'-P energy: -53.461 tors. eta vs tors. theta energy: -94.843 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1249.432205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.432205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.108280 (E_RNA) where: Base-Base interactions energy: -860.710 where: short stacking energy: -323.396 Base-Backbone interact. energy: -0.643 local terms energy: -393.755254 where: bonds (distance) C4'-P energy: -71.589 bonds (distance) P-C4' energy: -83.084 flat angles C4'-P-C4' energy: -88.587 flat angles P-C4'-P energy: -60.628 tors. eta vs tors. theta energy: -89.868 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: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1266.706732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.706732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.237849 (E_RNA) where: Base-Base interactions energy: -888.331 where: short stacking energy: -338.459 Base-Backbone interact. energy: 1.001 local terms energy: -391.907892 where: bonds (distance) C4'-P energy: -70.439 bonds (distance) P-C4' energy: -92.945 flat angles C4'-P-C4' energy: -89.740 flat angles P-C4'-P energy: -64.681 tors. eta vs tors. theta energy: -74.103 Dist. restrs. and SS energy: 12.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1148.660966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.660966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.969587 (E_RNA) where: Base-Base interactions energy: -795.161 where: short stacking energy: -321.931 Base-Backbone interact. energy: -1.227 local terms energy: -362.582010 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -85.417 flat angles C4'-P-C4' energy: -87.066 flat angles P-C4'-P energy: -53.139 tors. eta vs tors. theta energy: -77.929 Dist. restrs. and SS energy: 10.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1096.336920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.336920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.733116 (E_RNA) where: Base-Base interactions energy: -769.126 where: short stacking energy: -316.481 Base-Backbone interact. energy: -1.012 local terms energy: -337.595603 where: bonds (distance) C4'-P energy: -81.546 bonds (distance) P-C4' energy: -76.661 flat angles C4'-P-C4' energy: -79.995 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -64.877 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: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -968.590452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.590452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.361202 (E_RNA) where: Base-Base interactions energy: -678.808 where: short stacking energy: -235.856 Base-Backbone interact. energy: 0.524 local terms energy: -307.077257 where: bonds (distance) C4'-P energy: -58.049 bonds (distance) P-C4' energy: -77.875 flat angles C4'-P-C4' energy: -66.605 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -66.995 Dist. restrs. and SS energy: 16.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1587.339291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.339291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.123183 (E_RNA) where: Base-Base interactions energy: -1129.551 where: short stacking energy: -425.313 Base-Backbone interact. energy: -2.146 local terms energy: -456.426554 where: bonds (distance) C4'-P energy: -94.248 bonds (distance) P-C4' energy: -90.545 flat angles C4'-P-C4' energy: -100.315 flat angles P-C4'-P energy: -62.758 tors. eta vs tors. theta energy: -108.560 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1590.929866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.929866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.209372 (E_RNA) where: Base-Base interactions energy: -1127.802 where: short stacking energy: -433.917 Base-Backbone interact. energy: 0.079 local terms energy: -464.486338 where: bonds (distance) C4'-P energy: -89.915 bonds (distance) P-C4' energy: -89.885 flat angles C4'-P-C4' energy: -108.945 flat angles P-C4'-P energy: -67.752 tors. eta vs tors. theta energy: -107.989 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: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1512.582516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.582516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.936440 (E_RNA) where: Base-Base interactions energy: -1043.120 where: short stacking energy: -425.485 Base-Backbone interact. energy: -1.692 local terms energy: -473.124964 where: bonds (distance) C4'-P energy: -84.618 bonds (distance) P-C4' energy: -92.401 flat angles C4'-P-C4' energy: -97.674 flat angles P-C4'-P energy: -72.601 tors. eta vs tors. theta energy: -125.831 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1473.942684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.942684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.208536 (E_RNA) where: Base-Base interactions energy: -1049.566 where: short stacking energy: -400.365 Base-Backbone interact. energy: -0.789 local terms energy: -424.853634 where: bonds (distance) C4'-P energy: -75.770 bonds (distance) P-C4' energy: -82.779 flat angles C4'-P-C4' energy: -91.192 flat angles P-C4'-P energy: -61.518 tors. eta vs tors. theta energy: -113.596 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1367.544714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.544714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.299988 (E_RNA) where: Base-Base interactions energy: -955.995 where: short stacking energy: -382.492 Base-Backbone interact. energy: -0.062 local terms energy: -413.242741 where: bonds (distance) C4'-P energy: -86.696 bonds (distance) P-C4' energy: -86.655 flat angles C4'-P-C4' energy: -93.475 flat angles P-C4'-P energy: -51.763 tors. eta vs tors. theta energy: -94.653 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: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1253.414805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.414805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.243290 (E_RNA) where: Base-Base interactions energy: -890.114 where: short stacking energy: -333.660 Base-Backbone interact. energy: 3.585 local terms energy: -368.714173 where: bonds (distance) C4'-P energy: -67.712 bonds (distance) P-C4' energy: -73.463 flat angles C4'-P-C4' energy: -96.660 flat angles P-C4'-P energy: -51.608 tors. eta vs tors. theta energy: -79.272 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1199.956319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.956319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.694777 (E_RNA) where: Base-Base interactions energy: -844.961 where: short stacking energy: -330.542 Base-Backbone interact. energy: -1.974 local terms energy: -358.759194 where: bonds (distance) C4'-P energy: -72.235 bonds (distance) P-C4' energy: -80.361 flat angles C4'-P-C4' energy: -87.280 flat angles P-C4'-P energy: -48.312 tors. eta vs tors. theta energy: -70.571 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: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1214.488290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.488290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.722306 (E_RNA) where: Base-Base interactions energy: -870.937 where: short stacking energy: -321.404 Base-Backbone interact. energy: -1.521 local terms energy: -352.263818 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -87.276 flat angles C4'-P-C4' energy: -78.850 flat angles P-C4'-P energy: -55.050 tors. eta vs tors. theta energy: -77.862 Dist. restrs. and SS energy: 10.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1008.119136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.119136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.610255 (E_RNA) where: Base-Base interactions energy: -695.845 where: short stacking energy: -275.834 Base-Backbone interact. energy: -1.613 local terms energy: -326.152805 where: bonds (distance) C4'-P energy: -71.793 bonds (distance) P-C4' energy: -69.994 flat angles C4'-P-C4' energy: -72.672 flat angles P-C4'-P energy: -47.036 tors. eta vs tors. theta energy: -64.658 Dist. restrs. and SS energy: 15.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1044.270361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.270361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.815660 (E_RNA) where: Base-Base interactions energy: -737.130 where: short stacking energy: -275.958 Base-Backbone interact. energy: -3.717 local terms energy: -312.968969 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -72.732 flat angles C4'-P-C4' energy: -77.142 flat angles P-C4'-P energy: -56.414 tors. eta vs tors. theta energy: -54.667 Dist. restrs. and SS energy: 9.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1621.624118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.624118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.030964 (E_RNA) where: Base-Base interactions energy: -1143.071 where: short stacking energy: -440.740 Base-Backbone interact. energy: 0.607 local terms energy: -480.566780 where: bonds (distance) C4'-P energy: -89.680 bonds (distance) P-C4' energy: -90.447 flat angles C4'-P-C4' energy: -107.165 flat angles P-C4'-P energy: -72.632 tors. eta vs tors. theta energy: -120.642 Dist. restrs. and SS energy: 1.407 (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: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1527.466858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.466858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.209190 (E_RNA) where: Base-Base interactions energy: -1075.904 where: short stacking energy: -409.475 Base-Backbone interact. energy: -1.145 local terms energy: -453.160168 where: bonds (distance) C4'-P energy: -87.510 bonds (distance) P-C4' energy: -89.291 flat angles C4'-P-C4' energy: -97.836 flat angles P-C4'-P energy: -55.902 tors. eta vs tors. theta energy: -122.621 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1547.507639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.507639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.976929 (E_RNA) where: Base-Base interactions energy: -1111.506 where: short stacking energy: -426.918 Base-Backbone interact. energy: -1.569 local terms energy: -434.902199 where: bonds (distance) C4'-P energy: -68.276 bonds (distance) P-C4' energy: -87.868 flat angles C4'-P-C4' energy: -96.365 flat angles P-C4'-P energy: -63.011 tors. eta vs tors. theta energy: -119.381 Dist. restrs. and SS energy: 0.469 (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: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1481.578781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.578781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.674842 (E_RNA) where: Base-Base interactions energy: -1038.845 where: short stacking energy: -405.506 Base-Backbone interact. energy: -2.491 local terms energy: -441.338426 where: bonds (distance) C4'-P energy: -74.227 bonds (distance) P-C4' energy: -96.191 flat angles C4'-P-C4' energy: -103.873 flat angles P-C4'-P energy: -63.114 tors. eta vs tors. theta energy: -103.934 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1391.357770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.357770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.933562 (E_RNA) where: Base-Base interactions energy: -989.361 where: short stacking energy: -373.685 Base-Backbone interact. energy: -1.726 local terms energy: -400.846709 where: bonds (distance) C4'-P energy: -72.166 bonds (distance) P-C4' energy: -84.203 flat angles C4'-P-C4' energy: -85.299 flat angles P-C4'-P energy: -58.915 tors. eta vs tors. theta energy: -100.263 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1261.794815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.794815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.282887 (E_RNA) where: Base-Base interactions energy: -883.610 where: short stacking energy: -342.535 Base-Backbone interact. energy: 1.676 local terms energy: -382.348164 where: bonds (distance) C4'-P energy: -73.569 bonds (distance) P-C4' energy: -81.555 flat angles C4'-P-C4' energy: -89.537 flat angles P-C4'-P energy: -57.024 tors. eta vs tors. theta energy: -80.664 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: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1162.534168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.534168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.426767 (E_RNA) where: Base-Base interactions energy: -772.517 where: short stacking energy: -302.077 Base-Backbone interact. energy: -2.030 local terms energy: -396.879882 where: bonds (distance) C4'-P energy: -86.926 bonds (distance) P-C4' energy: -91.487 flat angles C4'-P-C4' energy: -88.666 flat angles P-C4'-P energy: -58.733 tors. eta vs tors. theta energy: -71.068 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: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1201.056826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.056826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.995221 (E_RNA) where: Base-Base interactions energy: -840.285 where: short stacking energy: -327.291 Base-Backbone interact. energy: -1.178 local terms energy: -368.531467 where: bonds (distance) C4'-P energy: -73.287 bonds (distance) P-C4' energy: -74.583 flat angles C4'-P-C4' energy: -91.772 flat angles P-C4'-P energy: -57.075 tors. eta vs tors. theta energy: -71.815 Dist. restrs. and SS energy: 8.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1054.380082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.380082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.042199 (E_RNA) where: Base-Base interactions energy: -742.414 where: short stacking energy: -280.686 Base-Backbone interact. energy: -3.270 local terms energy: -324.358114 where: bonds (distance) C4'-P energy: -63.488 bonds (distance) P-C4' energy: -82.472 flat angles C4'-P-C4' energy: -84.028 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: 15.662 (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: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1007.546526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.546526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.549891 (E_RNA) where: Base-Base interactions energy: -704.075 where: short stacking energy: -271.987 Base-Backbone interact. energy: -2.417 local terms energy: -310.058072 where: bonds (distance) C4'-P energy: -66.908 bonds (distance) P-C4' energy: -59.154 flat angles C4'-P-C4' energy: -92.770 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -59.937 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: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1601.321185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.321185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.190073 (E_RNA) where: Base-Base interactions energy: -1106.125 where: short stacking energy: -433.697 Base-Backbone interact. energy: -3.047 local terms energy: -493.018277 where: bonds (distance) C4'-P energy: -83.594 bonds (distance) P-C4' energy: -92.121 flat angles C4'-P-C4' energy: -109.798 flat angles P-C4'-P energy: -78.021 tors. eta vs tors. theta energy: -129.484 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1528.266477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.266477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.164306 (E_RNA) where: Base-Base interactions energy: -1063.809 where: short stacking energy: -414.349 Base-Backbone interact. energy: -2.460 local terms energy: -465.895564 where: bonds (distance) C4'-P energy: -90.222 bonds (distance) P-C4' energy: -96.031 flat angles C4'-P-C4' energy: -97.369 flat angles P-C4'-P energy: -61.777 tors. eta vs tors. theta energy: -120.497 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: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1521.819584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.819584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.224606 (E_RNA) where: Base-Base interactions energy: -1084.637 where: short stacking energy: -399.076 Base-Backbone interact. energy: -3.801 local terms energy: -434.786746 where: bonds (distance) C4'-P energy: -82.962 bonds (distance) P-C4' energy: -90.774 flat angles C4'-P-C4' energy: -93.624 flat angles P-C4'-P energy: -59.755 tors. eta vs tors. theta energy: -107.672 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: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1465.491406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.491406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.258750 (E_RNA) where: Base-Base interactions energy: -1041.857 where: short stacking energy: -411.423 Base-Backbone interact. energy: 3.708 local terms energy: -428.110544 where: bonds (distance) C4'-P energy: -82.364 bonds (distance) P-C4' energy: -72.360 flat angles C4'-P-C4' energy: -94.068 flat angles P-C4'-P energy: -63.894 tors. eta vs tors. theta energy: -115.424 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1370.825023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.825023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.991355 (E_RNA) where: Base-Base interactions energy: -964.859 where: short stacking energy: -382.683 Base-Backbone interact. energy: -2.786 local terms energy: -404.346476 where: bonds (distance) C4'-P energy: -83.745 bonds (distance) P-C4' energy: -83.453 flat angles C4'-P-C4' energy: -86.263 flat angles P-C4'-P energy: -46.161 tors. eta vs tors. theta energy: -104.725 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: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1295.149266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.149266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.064759 (E_RNA) where: Base-Base interactions energy: -912.341 where: short stacking energy: -357.367 Base-Backbone interact. energy: -1.172 local terms energy: -384.552082 where: bonds (distance) C4'-P energy: -72.374 bonds (distance) P-C4' energy: -80.306 flat angles C4'-P-C4' energy: -86.154 flat angles P-C4'-P energy: -57.534 tors. eta vs tors. theta energy: -88.184 Dist. restrs. and SS energy: 2.915 (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: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1220.041899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.041899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.403491 (E_RNA) where: Base-Base interactions energy: -866.600 where: short stacking energy: -336.311 Base-Backbone interact. energy: -4.898 local terms energy: -366.904967 where: bonds (distance) C4'-P energy: -83.837 bonds (distance) P-C4' energy: -63.516 flat angles C4'-P-C4' energy: -99.568 flat angles P-C4'-P energy: -43.044 tors. eta vs tors. theta energy: -76.940 Dist. restrs. and SS energy: 18.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1127.786279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.786279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.606322 (E_RNA) where: Base-Base interactions energy: -781.788 where: short stacking energy: -301.070 Base-Backbone interact. energy: -2.158 local terms energy: -346.660008 where: bonds (distance) C4'-P energy: -74.568 bonds (distance) P-C4' energy: -75.493 flat angles C4'-P-C4' energy: -76.073 flat angles P-C4'-P energy: -46.795 tors. eta vs tors. theta energy: -73.732 Dist. restrs. and SS energy: 2.820 (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: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1039.722490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.722490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.569955 (E_RNA) where: Base-Base interactions energy: -734.298 where: short stacking energy: -277.471 Base-Backbone interact. energy: -0.683 local terms energy: -323.589766 where: bonds (distance) C4'-P energy: -82.815 bonds (distance) P-C4' energy: -59.965 flat angles C4'-P-C4' energy: -72.785 flat angles P-C4'-P energy: -47.011 tors. eta vs tors. theta energy: -61.014 Dist. restrs. and SS energy: 18.847 (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: 122 Temperature: 1.350000 Total energy: -1001.322659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.322659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.632738 (E_RNA) where: Base-Base interactions energy: -706.357 where: short stacking energy: -291.384 Base-Backbone interact. energy: -2.235 local terms energy: -309.040363 where: bonds (distance) C4'-P energy: -58.044 bonds (distance) P-C4' energy: -64.211 flat angles C4'-P-C4' energy: -70.973 flat angles P-C4'-P energy: -51.614 tors. eta vs tors. theta energy: -64.199 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: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1606.273996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.273996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.408549 (E_RNA) where: Base-Base interactions energy: -1130.340 where: short stacking energy: -455.824 Base-Backbone interact. energy: 3.473 local terms energy: -479.542022 where: bonds (distance) C4'-P energy: -88.538 bonds (distance) P-C4' energy: -93.441 flat angles C4'-P-C4' energy: -97.218 flat angles P-C4'-P energy: -75.908 tors. eta vs tors. theta energy: -124.437 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1549.905160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.905160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.601749 (E_RNA) where: Base-Base interactions energy: -1094.477 where: short stacking energy: -427.901 Base-Backbone interact. energy: 2.478 local terms energy: -459.602813 where: bonds (distance) C4'-P energy: -81.471 bonds (distance) P-C4' energy: -88.805 flat angles C4'-P-C4' energy: -99.316 flat angles P-C4'-P energy: -70.779 tors. eta vs tors. theta energy: -119.233 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1477.308707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.308707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.618323 (E_RNA) where: Base-Base interactions energy: -1044.422 where: short stacking energy: -391.002 Base-Backbone interact. energy: -3.297 local terms energy: -432.898960 where: bonds (distance) C4'-P energy: -85.028 bonds (distance) P-C4' energy: -92.063 flat angles C4'-P-C4' energy: -90.801 flat angles P-C4'-P energy: -57.393 tors. eta vs tors. theta energy: -107.614 Dist. restrs. and SS energy: 3.310 (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: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1491.289587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.289587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.818816 (E_RNA) where: Base-Base interactions energy: -1049.304 where: short stacking energy: -408.428 Base-Backbone interact. energy: -0.401 local terms energy: -442.113681 where: bonds (distance) C4'-P energy: -83.496 bonds (distance) P-C4' energy: -88.658 flat angles C4'-P-C4' energy: -100.367 flat angles P-C4'-P energy: -55.586 tors. eta vs tors. theta energy: -114.007 Dist. restrs. and SS energy: 0.529 (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: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1337.078703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.078703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.632162 (E_RNA) where: Base-Base interactions energy: -946.978 where: short stacking energy: -348.292 Base-Backbone interact. energy: 1.393 local terms energy: -392.047311 where: bonds (distance) C4'-P energy: -91.995 bonds (distance) P-C4' energy: -88.950 flat angles C4'-P-C4' energy: -83.504 flat angles P-C4'-P energy: -49.048 tors. eta vs tors. theta energy: -78.550 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1243.143393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.143393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.306700 (E_RNA) where: Base-Base interactions energy: -872.239 where: short stacking energy: -336.199 Base-Backbone interact. energy: 0.265 local terms energy: -384.333296 where: bonds (distance) C4'-P energy: -79.097 bonds (distance) P-C4' energy: -92.297 flat angles C4'-P-C4' energy: -94.634 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -77.069 Dist. restrs. and SS energy: 13.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1231.411152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.411152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.576844 (E_RNA) where: Base-Base interactions energy: -862.102 where: short stacking energy: -343.762 Base-Backbone interact. energy: -2.268 local terms energy: -376.206783 where: bonds (distance) C4'-P energy: -88.553 bonds (distance) P-C4' energy: -70.621 flat angles C4'-P-C4' energy: -91.024 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -86.484 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: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1138.982754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.982754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.084549 (E_RNA) where: Base-Base interactions energy: -817.597 where: short stacking energy: -319.932 Base-Backbone interact. energy: -1.005 local terms energy: -330.482632 where: bonds (distance) C4'-P energy: -53.380 bonds (distance) P-C4' energy: -84.307 flat angles C4'-P-C4' energy: -80.566 flat angles P-C4'-P energy: -46.429 tors. eta vs tors. theta energy: -65.800 Dist. restrs. and SS energy: 10.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1081.614435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.614435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.626808 (E_RNA) where: Base-Base interactions energy: -762.629 where: short stacking energy: -300.542 Base-Backbone interact. energy: -1.088 local terms energy: -322.910214 where: bonds (distance) C4'-P energy: -56.782 bonds (distance) P-C4' energy: -86.964 flat angles C4'-P-C4' energy: -76.792 flat angles P-C4'-P energy: -48.211 tors. eta vs tors. theta energy: -54.161 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: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -996.765314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.765314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.544204 (E_RNA) where: Base-Base interactions energy: -678.616 where: short stacking energy: -278.661 Base-Backbone interact. energy: -3.130 local terms energy: -326.797312 where: bonds (distance) C4'-P energy: -72.478 bonds (distance) P-C4' energy: -70.175 flat angles C4'-P-C4' energy: -69.073 flat angles P-C4'-P energy: -52.450 tors. eta vs tors. theta energy: -62.622 Dist. restrs. and SS energy: 11.779 (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: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1593.464356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.464356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.835504 (E_RNA) where: Base-Base interactions energy: -1112.933 where: short stacking energy: -446.421 Base-Backbone interact. energy: -2.819 local terms energy: -479.083079 where: bonds (distance) C4'-P energy: -84.804 bonds (distance) P-C4' energy: -94.639 flat angles C4'-P-C4' energy: -107.623 flat angles P-C4'-P energy: -67.683 tors. eta vs tors. theta energy: -124.335 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1562.006029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.006029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.101502 (E_RNA) where: Base-Base interactions energy: -1095.459 where: short stacking energy: -426.402 Base-Backbone interact. energy: 1.141 local terms energy: -468.783655 where: bonds (distance) C4'-P energy: -82.989 bonds (distance) P-C4' energy: -94.629 flat angles C4'-P-C4' energy: -110.164 flat angles P-C4'-P energy: -67.162 tors. eta vs tors. theta energy: -113.840 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1502.027455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.027455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.180747 (E_RNA) where: Base-Base interactions energy: -1059.102 where: short stacking energy: -418.277 Base-Backbone interact. energy: 0.618 local terms energy: -446.697363 where: bonds (distance) C4'-P energy: -84.467 bonds (distance) P-C4' energy: -86.948 flat angles C4'-P-C4' energy: -97.272 flat angles P-C4'-P energy: -62.201 tors. eta vs tors. theta energy: -115.810 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1441.799872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.799872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.901426 (E_RNA) where: Base-Base interactions energy: -1002.268 where: short stacking energy: -398.416 Base-Backbone interact. energy: -1.027 local terms energy: -439.606736 where: bonds (distance) C4'-P energy: -80.512 bonds (distance) P-C4' energy: -93.944 flat angles C4'-P-C4' energy: -110.117 flat angles P-C4'-P energy: -57.345 tors. eta vs tors. theta energy: -97.688 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1369.228662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.228662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.657936 (E_RNA) where: Base-Base interactions energy: -958.532 where: short stacking energy: -387.348 Base-Backbone interact. energy: -0.455 local terms energy: -411.670245 where: bonds (distance) C4'-P energy: -80.327 bonds (distance) P-C4' energy: -85.530 flat angles C4'-P-C4' energy: -84.984 flat angles P-C4'-P energy: -54.427 tors. eta vs tors. theta energy: -106.402 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: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1271.999883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.999883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.856546 (E_RNA) where: Base-Base interactions energy: -901.412 where: short stacking energy: -345.882 Base-Backbone interact. energy: -1.148 local terms energy: -380.296740 where: bonds (distance) C4'-P energy: -84.850 bonds (distance) P-C4' energy: -70.853 flat angles C4'-P-C4' energy: -74.750 flat angles P-C4'-P energy: -69.782 tors. eta vs tors. theta energy: -80.062 Dist. restrs. and SS energy: 10.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1233.238476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.238476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.826347 (E_RNA) where: Base-Base interactions energy: -873.815 where: short stacking energy: -329.674 Base-Backbone interact. energy: 0.740 local terms energy: -362.751846 where: bonds (distance) C4'-P energy: -64.046 bonds (distance) P-C4' energy: -74.017 flat angles C4'-P-C4' energy: -82.664 flat angles P-C4'-P energy: -59.836 tors. eta vs tors. theta energy: -82.189 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1107.677534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.677534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.057108 (E_RNA) where: Base-Base interactions energy: -774.812 where: short stacking energy: -297.577 Base-Backbone interact. energy: 4.858 local terms energy: -342.103111 where: bonds (distance) C4'-P energy: -69.916 bonds (distance) P-C4' energy: -80.578 flat angles C4'-P-C4' energy: -82.165 flat angles P-C4'-P energy: -49.679 tors. eta vs tors. theta energy: -59.765 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1007.972485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.972485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.597863 (E_RNA) where: Base-Base interactions energy: -700.512 where: short stacking energy: -272.195 Base-Backbone interact. energy: 0.958 local terms energy: -317.043799 where: bonds (distance) C4'-P energy: -67.042 bonds (distance) P-C4' energy: -73.652 flat angles C4'-P-C4' energy: -73.421 flat angles P-C4'-P energy: -46.402 tors. eta vs tors. theta energy: -56.527 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: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -961.835331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.835331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.674046 (E_RNA) where: Base-Base interactions energy: -662.238 where: short stacking energy: -249.594 Base-Backbone interact. energy: 1.673 local terms energy: -314.108803 where: bonds (distance) C4'-P energy: -79.285 bonds (distance) P-C4' energy: -69.410 flat angles C4'-P-C4' energy: -63.876 flat angles P-C4'-P energy: -41.753 tors. eta vs tors. theta energy: -59.786 Dist. restrs. and SS energy: 12.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1632.138365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.138365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.581666 (E_RNA) where: Base-Base interactions energy: -1141.132 where: short stacking energy: -456.913 Base-Backbone interact. energy: -2.964 local terms energy: -488.485639 where: bonds (distance) C4'-P energy: -94.098 bonds (distance) P-C4' energy: -90.656 flat angles C4'-P-C4' energy: -98.607 flat angles P-C4'-P energy: -70.802 tors. eta vs tors. theta energy: -134.323 Dist. restrs. and SS energy: 0.443 (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: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1556.720569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.720569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.441003 (E_RNA) where: Base-Base interactions energy: -1095.086 where: short stacking energy: -419.013 Base-Backbone interact. energy: -1.363 local terms energy: -460.991846 where: bonds (distance) C4'-P energy: -82.259 bonds (distance) P-C4' energy: -99.207 flat angles C4'-P-C4' energy: -111.170 flat angles P-C4'-P energy: -60.599 tors. eta vs tors. theta energy: -107.757 Dist. restrs. and SS energy: 0.720 (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: 125 Temperature: 1.000000 Total energy: -1466.144982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.144982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.735593 (E_RNA) where: Base-Base interactions energy: -1024.228 where: short stacking energy: -402.050 Base-Backbone interact. energy: -1.863 local terms energy: -441.644345 where: bonds (distance) C4'-P energy: -85.271 bonds (distance) P-C4' energy: -91.949 flat angles C4'-P-C4' energy: -94.172 flat angles P-C4'-P energy: -60.935 tors. eta vs tors. theta energy: -109.318 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1428.752180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.752180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.058956 (E_RNA) where: Base-Base interactions energy: -1008.344 where: short stacking energy: -386.373 Base-Backbone interact. energy: -3.321 local terms energy: -419.394530 where: bonds (distance) C4'-P energy: -72.239 bonds (distance) P-C4' energy: -84.025 flat angles C4'-P-C4' energy: -102.073 flat angles P-C4'-P energy: -66.845 tors. eta vs tors. theta energy: -94.211 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: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1369.494420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.494420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.575729 (E_RNA) where: Base-Base interactions energy: -941.623 where: short stacking energy: -368.888 Base-Backbone interact. energy: -1.427 local terms energy: -427.526301 where: bonds (distance) C4'-P energy: -81.951 bonds (distance) P-C4' energy: -84.692 flat angles C4'-P-C4' energy: -96.414 flat angles P-C4'-P energy: -64.686 tors. eta vs tors. theta energy: -99.783 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1272.463784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.463784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.487339 (E_RNA) where: Base-Base interactions energy: -879.682 where: short stacking energy: -347.568 Base-Backbone interact. energy: -2.431 local terms energy: -400.374366 where: bonds (distance) C4'-P energy: -86.090 bonds (distance) P-C4' energy: -87.934 flat angles C4'-P-C4' energy: -92.779 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -89.119 Dist. restrs. and SS energy: 10.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1234.555746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.555746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.065413 (E_RNA) where: Base-Base interactions energy: -864.866 where: short stacking energy: -337.937 Base-Backbone interact. energy: 0.784 local terms energy: -373.982910 where: bonds (distance) C4'-P energy: -72.201 bonds (distance) P-C4' energy: -82.007 flat angles C4'-P-C4' energy: -90.800 flat angles P-C4'-P energy: -48.909 tors. eta vs tors. theta energy: -80.066 Dist. restrs. and SS energy: 3.510 (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: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1104.478836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.478836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.581193 (E_RNA) where: Base-Base interactions energy: -769.170 where: short stacking energy: -295.071 Base-Backbone interact. energy: 3.598 local terms energy: -348.009445 where: bonds (distance) C4'-P energy: -70.518 bonds (distance) P-C4' energy: -89.898 flat angles C4'-P-C4' energy: -77.025 flat angles P-C4'-P energy: -51.017 tors. eta vs tors. theta energy: -59.552 Dist. restrs. and SS energy: 9.102 (S_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: 125 Temperature: 1.300000 Total energy: -1040.302548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.302548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.909874 (E_RNA) where: Base-Base interactions energy: -753.427 where: short stacking energy: -297.291 Base-Backbone interact. energy: 6.141 local terms energy: -301.623983 where: bonds (distance) C4'-P energy: -64.321 bonds (distance) P-C4' energy: -78.498 flat angles C4'-P-C4' energy: -70.834 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -989.868310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.868310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.602000 (E_RNA) where: Base-Base interactions energy: -674.626 where: short stacking energy: -261.328 Base-Backbone interact. energy: 0.640 local terms energy: -331.616478 where: bonds (distance) C4'-P energy: -71.139 bonds (distance) P-C4' energy: -86.163 flat angles C4'-P-C4' energy: -62.014 flat angles P-C4'-P energy: -50.183 tors. eta vs tors. theta energy: -62.118 Dist. restrs. and SS energy: 15.734 (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: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1630.985658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.985658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.593246 (E_RNA) where: Base-Base interactions energy: -1151.054 where: short stacking energy: -456.044 Base-Backbone interact. energy: -1.766 local terms energy: -478.773295 where: bonds (distance) C4'-P energy: -89.292 bonds (distance) P-C4' energy: -93.362 flat angles C4'-P-C4' energy: -103.008 flat angles P-C4'-P energy: -70.233 tors. eta vs tors. theta energy: -122.878 Dist. restrs. and SS energy: 0.608 (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: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1591.074567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.074567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.015740 (E_RNA) where: Base-Base interactions energy: -1116.302 where: short stacking energy: -426.208 Base-Backbone interact. energy: -2.044 local terms energy: -473.670065 where: bonds (distance) C4'-P energy: -84.232 bonds (distance) P-C4' energy: -102.095 flat angles C4'-P-C4' energy: -102.199 flat angles P-C4'-P energy: -67.722 tors. eta vs tors. theta energy: -117.422 Dist. restrs. and SS energy: 0.941 (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: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1477.329511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.329511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.857919 (E_RNA) where: Base-Base interactions energy: -1047.674 where: short stacking energy: -414.914 Base-Backbone interact. energy: -2.078 local terms energy: -432.106691 where: bonds (distance) C4'-P energy: -70.664 bonds (distance) P-C4' energy: -90.156 flat angles C4'-P-C4' energy: -98.542 flat angles P-C4'-P energy: -57.238 tors. eta vs tors. theta energy: -115.507 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: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1426.083388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.083388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.984426 (E_RNA) where: Base-Base interactions energy: -1012.094 where: short stacking energy: -383.913 Base-Backbone interact. energy: -2.780 local terms energy: -412.110074 where: bonds (distance) C4'-P energy: -87.173 bonds (distance) P-C4' energy: -79.054 flat angles C4'-P-C4' energy: -91.011 flat angles P-C4'-P energy: -57.499 tors. eta vs tors. theta energy: -97.373 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1385.378046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.378046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.548735 (E_RNA) where: Base-Base interactions energy: -987.229 where: short stacking energy: -373.895 Base-Backbone interact. energy: -2.173 local terms energy: -397.146221 where: bonds (distance) C4'-P energy: -63.795 bonds (distance) P-C4' energy: -87.108 flat angles C4'-P-C4' energy: -95.754 flat angles P-C4'-P energy: -66.855 tors. eta vs tors. theta energy: -83.633 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: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1316.041167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.041167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.663876 (E_RNA) where: Base-Base interactions energy: -947.084 where: short stacking energy: -387.555 Base-Backbone interact. energy: -1.037 local terms energy: -379.542541 where: bonds (distance) C4'-P energy: -71.754 bonds (distance) P-C4' energy: -72.815 flat angles C4'-P-C4' energy: -78.146 flat angles P-C4'-P energy: -50.568 tors. eta vs tors. theta energy: -106.259 Dist. restrs. and SS energy: 11.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1190.817765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.817765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.587286 (E_RNA) where: Base-Base interactions energy: -825.264 where: short stacking energy: -317.632 Base-Backbone interact. energy: 1.879 local terms energy: -371.202073 where: bonds (distance) C4'-P energy: -75.611 bonds (distance) P-C4' energy: -85.246 flat angles C4'-P-C4' energy: -73.127 flat angles P-C4'-P energy: -57.675 tors. eta vs tors. theta energy: -79.543 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: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1132.197981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.197981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.380898 (E_RNA) where: Base-Base interactions energy: -792.865 where: short stacking energy: -302.172 Base-Backbone interact. energy: 9.513 local terms energy: -359.028859 where: bonds (distance) C4'-P energy: -72.054 bonds (distance) P-C4' energy: -92.230 flat angles C4'-P-C4' energy: -79.645 flat angles P-C4'-P energy: -54.366 tors. eta vs tors. theta energy: -60.733 Dist. restrs. and SS energy: 10.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1003.759153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.759153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.250644 (E_RNA) where: Base-Base interactions energy: -710.657 where: short stacking energy: -267.807 Base-Backbone interact. energy: 4.813 local terms energy: -302.406633 where: bonds (distance) C4'-P energy: -72.226 bonds (distance) P-C4' energy: -72.615 flat angles C4'-P-C4' energy: -77.417 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -955.529744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.529744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.694825 (E_RNA) where: Base-Base interactions energy: -654.666 where: short stacking energy: -256.858 Base-Backbone interact. energy: -1.320 local terms energy: -314.709686 where: bonds (distance) C4'-P energy: -66.012 bonds (distance) P-C4' energy: -65.025 flat angles C4'-P-C4' energy: -74.860 flat angles P-C4'-P energy: -55.358 tors. eta vs tors. theta energy: -53.455 Dist. restrs. and SS energy: 15.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1612.428087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.428087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.661096 (E_RNA) where: Base-Base interactions energy: -1132.285 where: short stacking energy: -463.455 Base-Backbone interact. energy: -3.373 local terms energy: -478.002715 where: bonds (distance) C4'-P energy: -93.356 bonds (distance) P-C4' energy: -97.366 flat angles C4'-P-C4' energy: -103.786 flat angles P-C4'-P energy: -62.109 tors. eta vs tors. theta energy: -121.385 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1504.955324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.955324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.326416 (E_RNA) where: Base-Base interactions energy: -1057.827 where: short stacking energy: -427.146 Base-Backbone interact. energy: -3.955 local terms energy: -444.544872 where: bonds (distance) C4'-P energy: -77.550 bonds (distance) P-C4' energy: -90.401 flat angles C4'-P-C4' energy: -91.465 flat angles P-C4'-P energy: -69.952 tors. eta vs tors. theta energy: -115.177 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1527.233092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.233092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.484808 (E_RNA) where: Base-Base interactions energy: -1072.899 where: short stacking energy: -421.610 Base-Backbone interact. energy: -2.354 local terms energy: -453.231790 where: bonds (distance) C4'-P energy: -89.400 bonds (distance) P-C4' energy: -76.110 flat angles C4'-P-C4' energy: -107.575 flat angles P-C4'-P energy: -67.624 tors. eta vs tors. theta energy: -112.523 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1428.782374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.782374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.341835 (E_RNA) where: Base-Base interactions energy: -1003.861 where: short stacking energy: -405.618 Base-Backbone interact. energy: 0.314 local terms energy: -430.794728 where: bonds (distance) C4'-P energy: -85.756 bonds (distance) P-C4' energy: -87.001 flat angles C4'-P-C4' energy: -94.635 flat angles P-C4'-P energy: -52.676 tors. eta vs tors. theta energy: -110.726 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1420.383830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.383830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.363447 (E_RNA) where: Base-Base interactions energy: -1009.737 where: short stacking energy: -382.691 Base-Backbone interact. energy: -1.577 local terms energy: -410.049112 where: bonds (distance) C4'-P energy: -93.378 bonds (distance) P-C4' energy: -78.249 flat angles C4'-P-C4' energy: -93.930 flat angles P-C4'-P energy: -52.666 tors. eta vs tors. theta energy: -91.826 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1278.976035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.976035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.556275 (E_RNA) where: Base-Base interactions energy: -913.045 where: short stacking energy: -349.749 Base-Backbone interact. energy: -1.178 local terms energy: -375.333501 where: bonds (distance) C4'-P energy: -65.500 bonds (distance) P-C4' energy: -85.108 flat angles C4'-P-C4' energy: -82.944 flat angles P-C4'-P energy: -56.504 tors. eta vs tors. theta energy: -85.279 Dist. restrs. and SS energy: 10.580 (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: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1174.983188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.983188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.890379 (E_RNA) where: Base-Base interactions energy: -796.161 where: short stacking energy: -306.962 Base-Backbone interact. energy: -2.110 local terms energy: -379.619465 where: bonds (distance) C4'-P energy: -78.066 bonds (distance) P-C4' energy: -92.501 flat angles C4'-P-C4' energy: -86.510 flat angles P-C4'-P energy: -46.376 tors. eta vs tors. theta energy: -76.165 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1143.105289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.105289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.568260 (E_RNA) where: Base-Base interactions energy: -786.573 where: short stacking energy: -309.400 Base-Backbone interact. energy: -1.706 local terms energy: -362.288902 where: bonds (distance) C4'-P energy: -91.560 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -79.438 flat angles P-C4'-P energy: -55.192 tors. eta vs tors. theta energy: -71.792 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: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1026.136754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.136754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.695072 (E_RNA) where: Base-Base interactions energy: -699.864 where: short stacking energy: -283.657 Base-Backbone interact. energy: -3.387 local terms energy: -332.443220 where: bonds (distance) C4'-P energy: -69.011 bonds (distance) P-C4' energy: -83.471 flat angles C4'-P-C4' energy: -74.412 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -65.421 Dist. restrs. and SS energy: 9.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -984.875439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.875439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.022514 (E_RNA) where: Base-Base interactions energy: -685.357 where: short stacking energy: -257.522 Base-Backbone interact. energy: 4.349 local terms energy: -318.014880 where: bonds (distance) C4'-P energy: -72.245 bonds (distance) P-C4' energy: -76.214 flat angles C4'-P-C4' energy: -68.221 flat angles P-C4'-P energy: -47.474 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: 14.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1608.182502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.182502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.383141 (E_RNA) where: Base-Base interactions energy: -1108.186 where: short stacking energy: -444.738 Base-Backbone interact. energy: -1.657 local terms energy: -499.540411 where: bonds (distance) C4'-P energy: -94.659 bonds (distance) P-C4' energy: -98.855 flat angles C4'-P-C4' energy: -104.308 flat angles P-C4'-P energy: -76.191 tors. eta vs tors. theta energy: -125.528 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: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1523.357135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.357135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.104605 (E_RNA) where: Base-Base interactions energy: -1040.829 where: short stacking energy: -416.849 Base-Backbone interact. energy: -3.531 local terms energy: -480.744865 where: bonds (distance) C4'-P energy: -93.618 bonds (distance) P-C4' energy: -96.525 flat angles C4'-P-C4' energy: -109.861 flat angles P-C4'-P energy: -65.544 tors. eta vs tors. theta energy: -115.196 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: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1542.473981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.473981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.170827 (E_RNA) where: Base-Base interactions energy: -1078.617 where: short stacking energy: -401.213 Base-Backbone interact. energy: -1.622 local terms energy: -462.931359 where: bonds (distance) C4'-P energy: -82.926 bonds (distance) P-C4' energy: -94.141 flat angles C4'-P-C4' energy: -100.136 flat angles P-C4'-P energy: -69.600 tors. eta vs tors. theta energy: -116.129 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1498.200440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.200440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.089955 (E_RNA) where: Base-Base interactions energy: -1061.112 where: short stacking energy: -408.337 Base-Backbone interact. energy: 1.057 local terms energy: -441.035216 where: bonds (distance) C4'-P energy: -89.827 bonds (distance) P-C4' energy: -85.674 flat angles C4'-P-C4' energy: -92.676 flat angles P-C4'-P energy: -67.266 tors. eta vs tors. theta energy: -105.592 Dist. restrs. and SS energy: 2.890 (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: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1400.186180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.186180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.085543 (E_RNA) where: Base-Base interactions energy: -996.950 where: short stacking energy: -390.082 Base-Backbone interact. energy: -1.868 local terms energy: -402.267638 where: bonds (distance) C4'-P energy: -73.054 bonds (distance) P-C4' energy: -89.944 flat angles C4'-P-C4' energy: -87.549 flat angles P-C4'-P energy: -57.855 tors. eta vs tors. theta energy: -93.867 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1294.227962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.227962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.650505 (E_RNA) where: Base-Base interactions energy: -903.394 where: short stacking energy: -341.240 Base-Backbone interact. energy: -2.945 local terms energy: -400.311543 where: bonds (distance) C4'-P energy: -82.134 bonds (distance) P-C4' energy: -69.693 flat angles C4'-P-C4' energy: -92.760 flat angles P-C4'-P energy: -65.571 tors. eta vs tors. theta energy: -90.155 Dist. restrs. and SS energy: 12.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1158.078170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.078170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.770655 (E_RNA) where: Base-Base interactions energy: -807.148 where: short stacking energy: -327.540 Base-Backbone interact. energy: -1.826 local terms energy: -355.795879 where: bonds (distance) C4'-P energy: -63.830 bonds (distance) P-C4' energy: -83.433 flat angles C4'-P-C4' energy: -86.521 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -77.188 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1153.836005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.836005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.135491 (E_RNA) where: Base-Base interactions energy: -819.228 where: short stacking energy: -316.350 Base-Backbone interact. energy: -1.836 local terms energy: -339.072018 where: bonds (distance) C4'-P energy: -65.762 bonds (distance) P-C4' energy: -73.746 flat angles C4'-P-C4' energy: -85.796 flat angles P-C4'-P energy: -48.876 tors. eta vs tors. theta energy: -64.892 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1051.659310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.659310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.390278 (E_RNA) where: Base-Base interactions energy: -721.814 where: short stacking energy: -290.767 Base-Backbone interact. energy: 0.644 local terms energy: -339.220996 where: bonds (distance) C4'-P energy: -71.657 bonds (distance) P-C4' energy: -76.093 flat angles C4'-P-C4' energy: -76.513 flat angles P-C4'-P energy: -42.551 tors. eta vs tors. theta energy: -72.407 Dist. restrs. and SS energy: 8.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1079.191226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.191226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.779856 (E_RNA) where: Base-Base interactions energy: -756.324 where: short stacking energy: -295.373 Base-Backbone interact. energy: 0.524 local terms energy: -332.979707 where: bonds (distance) C4'-P energy: -61.227 bonds (distance) P-C4' energy: -66.101 flat angles C4'-P-C4' energy: -86.339 flat angles P-C4'-P energy: -49.816 tors. eta vs tors. theta energy: -69.498 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: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1623.788766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.788766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.350496 (E_RNA) where: Base-Base interactions energy: -1133.388 where: short stacking energy: -440.139 Base-Backbone interact. energy: -0.477 local terms energy: -490.485675 where: bonds (distance) C4'-P energy: -94.244 bonds (distance) P-C4' energy: -101.128 flat angles C4'-P-C4' energy: -98.659 flat angles P-C4'-P energy: -73.688 tors. eta vs tors. theta energy: -122.766 Dist. restrs. and SS energy: 0.562 (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: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1549.061918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.061918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.571425 (E_RNA) where: Base-Base interactions energy: -1102.524 where: short stacking energy: -410.118 Base-Backbone interact. energy: -2.957 local terms energy: -444.090416 where: bonds (distance) C4'-P energy: -87.631 bonds (distance) P-C4' energy: -88.987 flat angles C4'-P-C4' energy: -101.161 flat angles P-C4'-P energy: -57.137 tors. eta vs tors. theta energy: -109.174 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1492.928608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.928608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.549899 (E_RNA) where: Base-Base interactions energy: -1038.156 where: short stacking energy: -414.876 Base-Backbone interact. energy: -0.317 local terms energy: -458.076302 where: bonds (distance) C4'-P energy: -89.174 bonds (distance) P-C4' energy: -94.174 flat angles C4'-P-C4' energy: -101.032 flat angles P-C4'-P energy: -57.637 tors. eta vs tors. theta energy: -116.060 Dist. restrs. and SS energy: 3.621 (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: 129 Temperature: 1.050000 Total energy: -1482.509803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.509803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.713038 (E_RNA) where: Base-Base interactions energy: -1045.839 where: short stacking energy: -398.077 Base-Backbone interact. energy: -2.004 local terms energy: -438.869642 where: bonds (distance) C4'-P energy: -92.552 bonds (distance) P-C4' energy: -87.860 flat angles C4'-P-C4' energy: -92.243 flat angles P-C4'-P energy: -61.040 tors. eta vs tors. theta energy: -105.175 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: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1364.549424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.549424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.846721 (E_RNA) where: Base-Base interactions energy: -961.635 where: short stacking energy: -369.534 Base-Backbone interact. energy: -2.371 local terms energy: -401.840347 where: bonds (distance) C4'-P energy: -77.227 bonds (distance) P-C4' energy: -78.169 flat angles C4'-P-C4' energy: -87.962 flat angles P-C4'-P energy: -62.996 tors. eta vs tors. theta energy: -95.486 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1273.738600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.738600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.763944 (E_RNA) where: Base-Base interactions energy: -910.953 where: short stacking energy: -338.239 Base-Backbone interact. energy: -0.964 local terms energy: -372.847481 where: bonds (distance) C4'-P energy: -75.737 bonds (distance) P-C4' energy: -85.468 flat angles C4'-P-C4' energy: -78.853 flat angles P-C4'-P energy: -48.104 tors. eta vs tors. theta energy: -84.685 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: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1167.891458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.891458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.842438 (E_RNA) where: Base-Base interactions energy: -805.846 where: short stacking energy: -326.535 Base-Backbone interact. energy: 1.982 local terms energy: -372.978644 where: bonds (distance) C4'-P energy: -77.228 bonds (distance) P-C4' energy: -92.018 flat angles C4'-P-C4' energy: -92.684 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -70.627 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: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1116.893984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.893984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.480654 (E_RNA) where: Base-Base interactions energy: -793.255 where: short stacking energy: -307.812 Base-Backbone interact. energy: -0.198 local terms energy: -327.027649 where: bonds (distance) C4'-P energy: -65.053 bonds (distance) P-C4' energy: -70.819 flat angles C4'-P-C4' energy: -76.828 flat angles P-C4'-P energy: -42.629 tors. eta vs tors. theta energy: -71.699 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1030.312007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.312007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.401700 (E_RNA) where: Base-Base interactions energy: -708.139 where: short stacking energy: -286.649 Base-Backbone interact. energy: -1.907 local terms energy: -336.355544 where: bonds (distance) C4'-P energy: -68.499 bonds (distance) P-C4' energy: -80.594 flat angles C4'-P-C4' energy: -77.097 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -68.148 Dist. restrs. and SS energy: 16.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1035.553267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.553267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.163944 (E_RNA) where: Base-Base interactions energy: -726.987 where: short stacking energy: -278.508 Base-Backbone interact. energy: 3.025 local terms energy: -325.202435 where: bonds (distance) C4'-P energy: -58.548 bonds (distance) P-C4' energy: -82.671 flat angles C4'-P-C4' energy: -73.377 flat angles P-C4'-P energy: -56.540 tors. eta vs tors. theta energy: -54.066 Dist. restrs. and SS energy: 13.611 (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: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1596.555512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.555512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.847228 (E_RNA) where: Base-Base interactions energy: -1134.126 where: short stacking energy: -447.153 Base-Backbone interact. energy: -1.475 local terms energy: -461.245780 where: bonds (distance) C4'-P energy: -81.635 bonds (distance) P-C4' energy: -84.070 flat angles C4'-P-C4' energy: -104.174 flat angles P-C4'-P energy: -67.922 tors. eta vs tors. theta energy: -123.444 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1544.363103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.363103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.752906 (E_RNA) where: Base-Base interactions energy: -1100.093 where: short stacking energy: -434.943 Base-Backbone interact. energy: -2.204 local terms energy: -443.455637 where: bonds (distance) C4'-P energy: -79.829 bonds (distance) P-C4' energy: -82.248 flat angles C4'-P-C4' energy: -102.024 flat angles P-C4'-P energy: -67.545 tors. eta vs tors. theta energy: -111.810 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: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1522.639557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.639557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.621741 (E_RNA) where: Base-Base interactions energy: -1081.489 where: short stacking energy: -425.860 Base-Backbone interact. energy: -2.950 local terms energy: -442.182564 where: bonds (distance) C4'-P energy: -78.414 bonds (distance) P-C4' energy: -84.802 flat angles C4'-P-C4' energy: -99.524 flat angles P-C4'-P energy: -66.663 tors. eta vs tors. theta energy: -112.780 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1443.634119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.634119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.552001 (E_RNA) where: Base-Base interactions energy: -1033.098 where: short stacking energy: -411.477 Base-Backbone interact. energy: 4.206 local terms energy: -424.659318 where: bonds (distance) C4'-P energy: -80.081 bonds (distance) P-C4' energy: -87.166 flat angles C4'-P-C4' energy: -96.938 flat angles P-C4'-P energy: -55.059 tors. eta vs tors. theta energy: -105.416 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: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1355.487801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.487801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.548105 (E_RNA) where: Base-Base interactions energy: -934.504 where: short stacking energy: -367.378 Base-Backbone interact. energy: -2.766 local terms energy: -419.277569 where: bonds (distance) C4'-P energy: -81.385 bonds (distance) P-C4' energy: -84.670 flat angles C4'-P-C4' energy: -91.028 flat angles P-C4'-P energy: -67.663 tors. eta vs tors. theta energy: -94.533 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1286.548564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.548564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.249034 (E_RNA) where: Base-Base interactions energy: -915.965 where: short stacking energy: -357.669 Base-Backbone interact. energy: 0.435 local terms energy: -385.718674 where: bonds (distance) C4'-P energy: -84.418 bonds (distance) P-C4' energy: -89.522 flat angles C4'-P-C4' energy: -75.010 flat angles P-C4'-P energy: -51.662 tors. eta vs tors. theta energy: -85.106 Dist. restrs. and SS energy: 14.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1171.175652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.175652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.535463 (E_RNA) where: Base-Base interactions energy: -808.831 where: short stacking energy: -318.421 Base-Backbone interact. energy: -4.245 local terms energy: -363.459882 where: bonds (distance) C4'-P energy: -76.990 bonds (distance) P-C4' energy: -70.037 flat angles C4'-P-C4' energy: -93.080 flat angles P-C4'-P energy: -58.603 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1190.927246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.927246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.253283 (E_RNA) where: Base-Base interactions energy: -839.269 where: short stacking energy: -336.689 Base-Backbone interact. energy: -0.192 local terms energy: -358.792538 where: bonds (distance) C4'-P energy: -71.968 bonds (distance) P-C4' energy: -70.760 flat angles C4'-P-C4' energy: -94.876 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -82.935 Dist. restrs. and SS energy: 7.326 (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: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1091.104927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.104927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.865902 (E_RNA) where: Base-Base interactions energy: -767.190 where: short stacking energy: -320.005 Base-Backbone interact. energy: -1.153 local terms energy: -330.522436 where: bonds (distance) C4'-P energy: -57.834 bonds (distance) P-C4' energy: -69.477 flat angles C4'-P-C4' energy: -93.663 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -69.690 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: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -968.831248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.831248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.265250 (E_RNA) where: Base-Base interactions energy: -669.446 where: short stacking energy: -264.362 Base-Backbone interact. energy: -1.007 local terms energy: -309.812392 where: bonds (distance) C4'-P energy: -74.189 bonds (distance) P-C4' energy: -75.813 flat angles C4'-P-C4' energy: -60.448 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -61.081 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: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1612.755699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.755699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.294021 (E_RNA) where: Base-Base interactions energy: -1149.515 where: short stacking energy: -444.070 Base-Backbone interact. energy: -0.711 local terms energy: -463.067813 where: bonds (distance) C4'-P energy: -86.500 bonds (distance) P-C4' energy: -83.200 flat angles C4'-P-C4' energy: -100.736 flat angles P-C4'-P energy: -67.767 tors. eta vs tors. theta energy: -124.865 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1590.076939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.076939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.740790 (E_RNA) where: Base-Base interactions energy: -1141.316 where: short stacking energy: -443.555 Base-Backbone interact. energy: 0.472 local terms energy: -452.896701 where: bonds (distance) C4'-P energy: -80.589 bonds (distance) P-C4' energy: -88.055 flat angles C4'-P-C4' energy: -104.047 flat angles P-C4'-P energy: -61.677 tors. eta vs tors. theta energy: -118.530 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1504.410551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.410551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.398418 (E_RNA) where: Base-Base interactions energy: -1065.212 where: short stacking energy: -418.791 Base-Backbone interact. energy: -1.012 local terms energy: -441.174384 where: bonds (distance) C4'-P energy: -81.643 bonds (distance) P-C4' energy: -82.889 flat angles C4'-P-C4' energy: -99.743 flat angles P-C4'-P energy: -69.427 tors. eta vs tors. theta energy: -107.473 Dist. restrs. and SS energy: 2.988 (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: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1429.369893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.369893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.831678 (E_RNA) where: Base-Base interactions energy: -994.694 where: short stacking energy: -393.317 Base-Backbone interact. energy: -2.360 local terms energy: -437.777615 where: bonds (distance) C4'-P energy: -77.860 bonds (distance) P-C4' energy: -89.325 flat angles C4'-P-C4' energy: -100.826 flat angles P-C4'-P energy: -63.162 tors. eta vs tors. theta energy: -106.605 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1369.644923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.644923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.463721 (E_RNA) where: Base-Base interactions energy: -947.040 where: short stacking energy: -371.851 Base-Backbone interact. energy: 2.389 local terms energy: -425.812093 where: bonds (distance) C4'-P energy: -84.949 bonds (distance) P-C4' energy: -89.051 flat angles C4'-P-C4' energy: -80.300 flat angles P-C4'-P energy: -68.989 tors. eta vs tors. theta energy: -102.524 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: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1318.842798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.842798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.415962 (E_RNA) where: Base-Base interactions energy: -915.253 where: short stacking energy: -375.159 Base-Backbone interact. energy: -3.062 local terms energy: -412.100801 where: bonds (distance) C4'-P energy: -80.758 bonds (distance) P-C4' energy: -89.256 flat angles C4'-P-C4' energy: -101.949 flat angles P-C4'-P energy: -51.156 tors. eta vs tors. theta energy: -88.982 Dist. restrs. and SS energy: 11.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1157.667476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.667476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.399766 (E_RNA) where: Base-Base interactions energy: -774.690 where: short stacking energy: -307.665 Base-Backbone interact. energy: -1.435 local terms energy: -384.274763 where: bonds (distance) C4'-P energy: -80.413 bonds (distance) P-C4' energy: -96.378 flat angles C4'-P-C4' energy: -80.710 flat angles P-C4'-P energy: -59.459 tors. eta vs tors. theta energy: -67.315 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: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1154.940497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.940497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.651465 (E_RNA) where: Base-Base interactions energy: -786.936 where: short stacking energy: -318.784 Base-Backbone interact. energy: -1.369 local terms energy: -369.346086 where: bonds (distance) C4'-P energy: -77.959 bonds (distance) P-C4' energy: -68.589 flat angles C4'-P-C4' energy: -80.024 flat angles P-C4'-P energy: -58.031 tors. eta vs tors. theta energy: -84.743 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: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1082.870168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.870168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.218114 (E_RNA) where: Base-Base interactions energy: -745.840 where: short stacking energy: -289.061 Base-Backbone interact. energy: -1.323 local terms energy: -346.054971 where: bonds (distance) C4'-P energy: -59.040 bonds (distance) P-C4' energy: -85.845 flat angles C4'-P-C4' energy: -87.875 flat angles P-C4'-P energy: -46.561 tors. eta vs tors. theta energy: -66.733 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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -982.606375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.606375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.467467 (E_RNA) where: Base-Base interactions energy: -682.851 where: short stacking energy: -290.041 Base-Backbone interact. energy: -2.433 local terms energy: -308.183465 where: bonds (distance) C4'-P energy: -61.769 bonds (distance) P-C4' energy: -81.297 flat angles C4'-P-C4' energy: -68.097 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -58.997 Dist. restrs. and SS energy: 10.861 (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: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1609.272287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.272287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.266353 (E_RNA) where: Base-Base interactions energy: -1131.270 where: short stacking energy: -452.905 Base-Backbone interact. energy: -0.551 local terms energy: -480.445066 where: bonds (distance) C4'-P energy: -98.900 bonds (distance) P-C4' energy: -90.657 flat angles C4'-P-C4' energy: -107.302 flat angles P-C4'-P energy: -67.027 tors. eta vs tors. theta energy: -116.559 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1567.139829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.139829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.044102 (E_RNA) where: Base-Base interactions energy: -1101.922 where: short stacking energy: -427.677 Base-Backbone interact. energy: -2.053 local terms energy: -464.068893 where: bonds (distance) C4'-P energy: -85.107 bonds (distance) P-C4' energy: -94.429 flat angles C4'-P-C4' energy: -109.037 flat angles P-C4'-P energy: -58.798 tors. eta vs tors. theta energy: -116.698 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1518.921524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.921524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.598305 (E_RNA) where: Base-Base interactions energy: -1079.744 where: short stacking energy: -421.519 Base-Backbone interact. energy: -1.939 local terms energy: -437.914737 where: bonds (distance) C4'-P energy: -77.254 bonds (distance) P-C4' energy: -87.027 flat angles C4'-P-C4' energy: -93.056 flat angles P-C4'-P energy: -61.622 tors. eta vs tors. theta energy: -118.954 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1442.675030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.675030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.580746 (E_RNA) where: Base-Base interactions energy: -1017.365 where: short stacking energy: -402.994 Base-Backbone interact. energy: 4.851 local terms energy: -439.066737 where: bonds (distance) C4'-P energy: -99.279 bonds (distance) P-C4' energy: -82.350 flat angles C4'-P-C4' energy: -92.848 flat angles P-C4'-P energy: -54.980 tors. eta vs tors. theta energy: -109.608 Dist. restrs. and SS energy: 8.906 (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: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1379.725057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.725057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.147601 (E_RNA) where: Base-Base interactions energy: -971.276 where: short stacking energy: -378.886 Base-Backbone interact. energy: -0.016 local terms energy: -408.855931 where: bonds (distance) C4'-P energy: -69.385 bonds (distance) P-C4' energy: -79.283 flat angles C4'-P-C4' energy: -101.404 flat angles P-C4'-P energy: -69.003 tors. eta vs tors. theta energy: -89.780 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1268.959334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.959334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.927544 (E_RNA) where: Base-Base interactions energy: -878.625 where: short stacking energy: -334.828 Base-Backbone interact. energy: 1.962 local terms energy: -405.263760 where: bonds (distance) C4'-P energy: -87.657 bonds (distance) P-C4' energy: -94.993 flat angles C4'-P-C4' energy: -77.490 flat angles P-C4'-P energy: -57.138 tors. eta vs tors. theta energy: -87.986 Dist. restrs. and SS energy: 12.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1137.525214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.525214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.522344 (E_RNA) where: Base-Base interactions energy: -777.741 where: short stacking energy: -296.267 Base-Backbone interact. energy: -1.454 local terms energy: -366.327275 where: bonds (distance) C4'-P energy: -74.656 bonds (distance) P-C4' energy: -79.273 flat angles C4'-P-C4' energy: -83.028 flat angles P-C4'-P energy: -56.941 tors. eta vs tors. theta energy: -72.429 Dist. restrs. and SS energy: 7.997 (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: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1234.914542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.914542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.116746 (E_RNA) where: Base-Base interactions energy: -873.335 where: short stacking energy: -344.908 Base-Backbone interact. energy: 1.707 local terms energy: -369.488525 where: bonds (distance) C4'-P energy: -62.369 bonds (distance) P-C4' energy: -82.980 flat angles C4'-P-C4' energy: -86.457 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -97.711 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. 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: -1127.809018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.809018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.836010 (E_RNA) where: Base-Base interactions energy: -788.990 where: short stacking energy: -300.335 Base-Backbone interact. energy: 4.488 local terms energy: -351.334397 where: bonds (distance) C4'-P energy: -63.681 bonds (distance) P-C4' energy: -82.208 flat angles C4'-P-C4' energy: -90.317 flat angles P-C4'-P energy: -44.090 tors. eta vs tors. theta energy: -71.038 Dist. restrs. and SS energy: 8.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -931.748201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.748201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.093289 (E_RNA) where: Base-Base interactions energy: -637.733 where: short stacking energy: -250.824 Base-Backbone interact. energy: -3.011 local terms energy: -307.349529 where: bonds (distance) C4'-P energy: -63.417 bonds (distance) P-C4' energy: -82.490 flat angles C4'-P-C4' energy: -71.935 flat angles P-C4'-P energy: -49.198 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 16.345 (S_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: -1601.797721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.797721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.393618 (E_RNA) where: Base-Base interactions energy: -1150.004 where: short stacking energy: -429.993 Base-Backbone interact. energy: 2.450 local terms energy: -458.839725 where: bonds (distance) C4'-P energy: -90.254 bonds (distance) P-C4' energy: -93.404 flat angles C4'-P-C4' energy: -99.513 flat angles P-C4'-P energy: -63.065 tors. eta vs tors. theta energy: -112.603 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1582.228096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.228096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.866566 (E_RNA) where: Base-Base interactions energy: -1120.742 where: short stacking energy: -441.088 Base-Backbone interact. energy: -4.881 local terms energy: -457.242633 where: bonds (distance) C4'-P energy: -88.311 bonds (distance) P-C4' energy: -91.036 flat angles C4'-P-C4' energy: -103.381 flat angles P-C4'-P energy: -51.126 tors. eta vs tors. theta energy: -123.388 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1501.700721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.700721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.964886 (E_RNA) where: Base-Base interactions energy: -1039.552 where: short stacking energy: -419.632 Base-Backbone interact. energy: -2.241 local terms energy: -461.171661 where: bonds (distance) C4'-P energy: -76.765 bonds (distance) P-C4' energy: -91.975 flat angles C4'-P-C4' energy: -104.576 flat angles P-C4'-P energy: -76.724 tors. eta vs tors. theta energy: -111.131 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1443.035249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.035249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.737181 (E_RNA) where: Base-Base interactions energy: -1036.562 where: short stacking energy: -394.978 Base-Backbone interact. energy: -1.840 local terms energy: -406.334483 where: bonds (distance) C4'-P energy: -82.142 bonds (distance) P-C4' energy: -92.824 flat angles C4'-P-C4' energy: -82.209 flat angles P-C4'-P energy: -53.626 tors. eta vs tors. theta energy: -95.533 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1423.499970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.499970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.461960 (E_RNA) where: Base-Base interactions energy: -988.552 where: short stacking energy: -381.825 Base-Backbone interact. energy: -1.472 local terms energy: -441.438068 where: bonds (distance) C4'-P energy: -93.430 bonds (distance) P-C4' energy: -84.610 flat angles C4'-P-C4' energy: -86.164 flat angles P-C4'-P energy: -67.654 tors. eta vs tors. theta energy: -109.580 Dist. restrs. and SS energy: 7.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1272.104057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.104057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.930420 (E_RNA) where: Base-Base interactions energy: -913.791 where: short stacking energy: -357.370 Base-Backbone interact. energy: 2.631 local terms energy: -371.769789 where: bonds (distance) C4'-P energy: -72.145 bonds (distance) P-C4' energy: -79.368 flat angles C4'-P-C4' energy: -84.771 flat angles P-C4'-P energy: -47.818 tors. eta vs tors. theta energy: -87.668 Dist. restrs. and SS energy: 10.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1186.426693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.426693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.255916 (E_RNA) where: Base-Base interactions energy: -806.811 where: short stacking energy: -336.268 Base-Backbone interact. energy: -0.510 local terms energy: -386.934170 where: bonds (distance) C4'-P energy: -75.718 bonds (distance) P-C4' energy: -75.425 flat angles C4'-P-C4' energy: -91.547 flat angles P-C4'-P energy: -63.955 tors. eta vs tors. theta energy: -80.289 Dist. restrs. and SS energy: 7.829 (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: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1206.294875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.294875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.138930 (E_RNA) where: Base-Base interactions energy: -843.036 where: short stacking energy: -346.570 Base-Backbone interact. energy: 2.522 local terms energy: -371.625263 where: bonds (distance) C4'-P energy: -77.752 bonds (distance) P-C4' energy: -75.040 flat angles C4'-P-C4' energy: -86.445 flat angles P-C4'-P energy: -52.663 tors. eta vs tors. theta energy: -79.725 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1123.925066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.925066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.542963 (E_RNA) where: Base-Base interactions energy: -770.630 where: short stacking energy: -310.994 Base-Backbone interact. energy: 1.289 local terms energy: -365.201992 where: bonds (distance) C4'-P energy: -69.831 bonds (distance) P-C4' energy: -68.159 flat angles C4'-P-C4' energy: -86.611 flat angles P-C4'-P energy: -64.026 tors. eta vs tors. theta energy: -76.574 Dist. restrs. and SS energy: 10.618 (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: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -877.195774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.195774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.276442 (E_RNA) where: Base-Base interactions energy: -607.224 where: short stacking energy: -233.589 Base-Backbone interact. energy: -2.681 local terms energy: -283.371331 where: bonds (distance) C4'-P energy: -64.857 bonds (distance) P-C4' energy: -68.649 flat angles C4'-P-C4' energy: -78.225 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -37.411 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: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1599.090029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.090029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.957230 (E_RNA) where: Base-Base interactions energy: -1136.297 where: short stacking energy: -444.967 Base-Backbone interact. energy: -2.122 local terms energy: -463.538849 where: bonds (distance) C4'-P energy: -82.909 bonds (distance) P-C4' energy: -96.777 flat angles C4'-P-C4' energy: -100.775 flat angles P-C4'-P energy: -65.226 tors. eta vs tors. theta energy: -117.852 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1547.557015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.557015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.838927 (E_RNA) where: Base-Base interactions energy: -1076.625 where: short stacking energy: -422.871 Base-Backbone interact. energy: -2.830 local terms energy: -469.383846 where: bonds (distance) C4'-P energy: -90.020 bonds (distance) P-C4' energy: -87.425 flat angles C4'-P-C4' energy: -94.159 flat angles P-C4'-P energy: -78.326 tors. eta vs tors. theta energy: -119.455 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1520.073991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.073991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.745184 (E_RNA) where: Base-Base interactions energy: -1055.358 where: short stacking energy: -404.609 Base-Backbone interact. energy: 4.445 local terms energy: -469.832730 where: bonds (distance) C4'-P energy: -98.394 bonds (distance) P-C4' energy: -84.993 flat angles C4'-P-C4' energy: -101.791 flat angles P-C4'-P energy: -64.554 tors. eta vs tors. theta energy: -120.101 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1447.204907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.204907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.223522 (E_RNA) where: Base-Base interactions energy: -1027.410 where: short stacking energy: -384.171 Base-Backbone interact. energy: -1.549 local terms energy: -419.263886 where: bonds (distance) C4'-P energy: -85.723 bonds (distance) P-C4' energy: -96.396 flat angles C4'-P-C4' energy: -91.125 flat angles P-C4'-P energy: -45.688 tors. eta vs tors. theta energy: -100.331 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1415.894716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.894716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.904830 (E_RNA) where: Base-Base interactions energy: -989.098 where: short stacking energy: -390.912 Base-Backbone interact. energy: -2.405 local terms energy: -430.401652 where: bonds (distance) C4'-P energy: -80.481 bonds (distance) P-C4' energy: -79.390 flat angles C4'-P-C4' energy: -95.288 flat angles P-C4'-P energy: -69.793 tors. eta vs tors. theta energy: -105.450 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1278.770906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.770906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.941416 (E_RNA) where: Base-Base interactions energy: -898.687 where: short stacking energy: -351.893 Base-Backbone interact. energy: 2.622 local terms energy: -395.876165 where: bonds (distance) C4'-P energy: -77.272 bonds (distance) P-C4' energy: -78.500 flat angles C4'-P-C4' energy: -92.895 flat angles P-C4'-P energy: -50.610 tors. eta vs tors. theta energy: -96.598 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: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1255.810099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.810099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.002739 (E_RNA) where: Base-Base interactions energy: -879.692 where: short stacking energy: -356.773 Base-Backbone interact. energy: 8.850 local terms energy: -387.161619 where: bonds (distance) C4'-P energy: -76.257 bonds (distance) P-C4' energy: -73.682 flat angles C4'-P-C4' energy: -86.796 flat angles P-C4'-P energy: -59.002 tors. eta vs tors. theta energy: -91.425 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1177.293595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.293595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.902572 (E_RNA) where: Base-Base interactions energy: -814.202 where: short stacking energy: -346.560 Base-Backbone interact. energy: 2.964 local terms energy: -373.665418 where: bonds (distance) C4'-P energy: -86.747 bonds (distance) P-C4' energy: -66.152 flat angles C4'-P-C4' energy: -88.236 flat angles P-C4'-P energy: -46.724 tors. eta vs tors. theta energy: -85.807 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1054.449150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.449150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.412072 (E_RNA) where: Base-Base interactions energy: -750.960 where: short stacking energy: -287.277 Base-Backbone interact. energy: -1.794 local terms energy: -306.658133 where: bonds (distance) C4'-P energy: -59.695 bonds (distance) P-C4' energy: -59.915 flat angles C4'-P-C4' energy: -81.454 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -58.117 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -912.637261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.637261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.079841 (E_RNA) where: Base-Base interactions energy: -623.386 where: short stacking energy: -252.251 Base-Backbone interact. energy: 3.093 local terms energy: -307.787033 where: bonds (distance) C4'-P energy: -75.627 bonds (distance) P-C4' energy: -71.040 flat angles C4'-P-C4' energy: -90.683 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 15.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1597.348241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.348241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.796428 (E_RNA) where: Base-Base interactions energy: -1133.038 where: short stacking energy: -429.801 Base-Backbone interact. energy: -0.669 local terms energy: -467.089384 where: bonds (distance) C4'-P energy: -96.483 bonds (distance) P-C4' energy: -87.887 flat angles C4'-P-C4' energy: -103.922 flat angles P-C4'-P energy: -64.054 tors. eta vs tors. theta energy: -114.744 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: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1525.238465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.238465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.803609 (E_RNA) where: Base-Base interactions energy: -1048.813 where: short stacking energy: -436.729 Base-Backbone interact. energy: -1.296 local terms energy: -476.694208 where: bonds (distance) C4'-P energy: -98.566 bonds (distance) P-C4' energy: -100.639 flat angles C4'-P-C4' energy: -104.245 flat angles P-C4'-P energy: -56.059 tors. eta vs tors. theta energy: -117.186 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: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1520.976161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.976161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.657303 (E_RNA) where: Base-Base interactions energy: -1073.775 where: short stacking energy: -417.520 Base-Backbone interact. energy: -0.165 local terms energy: -447.717722 where: bonds (distance) C4'-P energy: -89.583 bonds (distance) P-C4' energy: -86.904 flat angles C4'-P-C4' energy: -104.250 flat angles P-C4'-P energy: -46.584 tors. eta vs tors. theta energy: -120.397 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1476.661119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.661119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.654820 (E_RNA) where: Base-Base interactions energy: -1049.596 where: short stacking energy: -402.427 Base-Backbone interact. energy: -3.807 local terms energy: -427.252235 where: bonds (distance) C4'-P energy: -73.650 bonds (distance) P-C4' energy: -86.553 flat angles C4'-P-C4' energy: -89.441 flat angles P-C4'-P energy: -66.755 tors. eta vs tors. theta energy: -110.853 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1408.354058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.354058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.703772 (E_RNA) where: Base-Base interactions energy: -995.324 where: short stacking energy: -367.918 Base-Backbone interact. energy: -1.435 local terms energy: -412.945226 where: bonds (distance) C4'-P energy: -73.357 bonds (distance) P-C4' energy: -91.102 flat angles C4'-P-C4' energy: -87.233 flat angles P-C4'-P energy: -66.347 tors. eta vs tors. theta energy: -94.906 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: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1276.180817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.180817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.727188 (E_RNA) where: Base-Base interactions energy: -896.280 where: short stacking energy: -345.599 Base-Backbone interact. energy: -3.751 local terms energy: -393.696187 where: bonds (distance) C4'-P energy: -64.013 bonds (distance) P-C4' energy: -87.668 flat angles C4'-P-C4' energy: -89.031 flat angles P-C4'-P energy: -60.308 tors. eta vs tors. theta energy: -92.677 Dist. restrs. and SS energy: 17.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1244.468898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.468898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.931213 (E_RNA) where: Base-Base interactions energy: -850.027 where: short stacking energy: -335.771 Base-Backbone interact. energy: -1.765 local terms energy: -395.139400 where: bonds (distance) C4'-P energy: -77.990 bonds (distance) P-C4' energy: -81.853 flat angles C4'-P-C4' energy: -97.427 flat angles P-C4'-P energy: -53.233 tors. eta vs tors. theta energy: -84.636 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1188.984059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.984059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.226947 (E_RNA) where: Base-Base interactions energy: -846.542 where: short stacking energy: -333.160 Base-Backbone interact. energy: 0.240 local terms energy: -353.925427 where: bonds (distance) C4'-P energy: -68.382 bonds (distance) P-C4' energy: -74.407 flat angles C4'-P-C4' energy: -75.703 flat angles P-C4'-P energy: -54.020 tors. eta vs tors. theta energy: -81.412 Dist. restrs. and SS energy: 11.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1119.203015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.203015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.739980 (E_RNA) where: Base-Base interactions energy: -775.113 where: short stacking energy: -284.349 Base-Backbone interact. energy: 0.090 local terms energy: -354.716722 where: bonds (distance) C4'-P energy: -77.444 bonds (distance) P-C4' energy: -75.511 flat angles C4'-P-C4' energy: -89.365 flat angles P-C4'-P energy: -46.107 tors. eta vs tors. theta energy: -66.290 Dist. restrs. and SS energy: 10.537 (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: 135 Temperature: 1.350000 Total energy: -930.830240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.830240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.210336 (E_RNA) where: Base-Base interactions energy: -644.309 where: short stacking energy: -246.566 Base-Backbone interact. energy: -1.531 local terms energy: -298.369899 where: bonds (distance) C4'-P energy: -74.699 bonds (distance) P-C4' energy: -87.463 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 13.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1576.971889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.971889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.589042 (E_RNA) where: Base-Base interactions energy: -1102.970 where: short stacking energy: -411.791 Base-Backbone interact. energy: -2.704 local terms energy: -474.915809 where: bonds (distance) C4'-P energy: -98.617 bonds (distance) P-C4' energy: -92.244 flat angles C4'-P-C4' energy: -97.797 flat angles P-C4'-P energy: -70.406 tors. eta vs tors. theta energy: -115.853 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1550.473648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.473648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.636155 (E_RNA) where: Base-Base interactions energy: -1093.094 where: short stacking energy: -436.017 Base-Backbone interact. energy: -2.083 local terms energy: -456.459380 where: bonds (distance) C4'-P energy: -72.770 bonds (distance) P-C4' energy: -101.280 flat angles C4'-P-C4' energy: -102.741 flat angles P-C4'-P energy: -65.681 tors. eta vs tors. theta energy: -113.988 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: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1533.570623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.570623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.777258 (E_RNA) where: Base-Base interactions energy: -1093.349 where: short stacking energy: -440.258 Base-Backbone interact. energy: -0.654 local terms energy: -440.774373 where: bonds (distance) C4'-P energy: -93.336 bonds (distance) P-C4' energy: -88.296 flat angles C4'-P-C4' energy: -95.430 flat angles P-C4'-P energy: -53.437 tors. eta vs tors. theta energy: -110.275 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1505.682786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.682786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.944677 (E_RNA) where: Base-Base interactions energy: -1086.906 where: short stacking energy: -431.911 Base-Backbone interact. energy: -0.639 local terms energy: -421.399912 where: bonds (distance) C4'-P energy: -72.058 bonds (distance) P-C4' energy: -70.801 flat angles C4'-P-C4' energy: -91.177 flat angles P-C4'-P energy: -68.951 tors. eta vs tors. theta energy: -118.413 Dist. restrs. and SS energy: 3.262 (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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1383.692385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.692385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.529455 (E_RNA) where: Base-Base interactions energy: -940.639 where: short stacking energy: -371.674 Base-Backbone interact. energy: -2.983 local terms energy: -440.907352 where: bonds (distance) C4'-P energy: -84.539 bonds (distance) P-C4' energy: -95.777 flat angles C4'-P-C4' energy: -102.945 flat angles P-C4'-P energy: -62.361 tors. eta vs tors. theta energy: -95.285 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: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1284.065772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.065772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.290655 (E_RNA) where: Base-Base interactions energy: -927.955 where: short stacking energy: -366.168 Base-Backbone interact. energy: -2.492 local terms energy: -366.844391 where: bonds (distance) C4'-P energy: -82.988 bonds (distance) P-C4' energy: -61.372 flat angles C4'-P-C4' energy: -76.596 flat angles P-C4'-P energy: -56.382 tors. eta vs tors. theta energy: -89.507 Dist. restrs. and SS energy: 13.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1266.180203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.180203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.739363 (E_RNA) where: Base-Base interactions energy: -898.695 where: short stacking energy: -342.895 Base-Backbone interact. energy: 0.934 local terms energy: -369.978347 where: bonds (distance) C4'-P energy: -75.039 bonds (distance) P-C4' energy: -77.406 flat angles C4'-P-C4' energy: -80.118 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -91.714 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: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1181.825963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.825963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.886347 (E_RNA) where: Base-Base interactions energy: -844.073 where: short stacking energy: -337.447 Base-Backbone interact. energy: 2.289 local terms energy: -349.101949 where: bonds (distance) C4'-P energy: -64.497 bonds (distance) P-C4' energy: -72.661 flat angles C4'-P-C4' energy: -96.625 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -79.148 Dist. restrs. and SS energy: 9.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1122.232405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.232405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.323708 (E_RNA) where: Base-Base interactions energy: -779.884 where: short stacking energy: -311.454 Base-Backbone interact. energy: 1.162 local terms energy: -348.601379 where: bonds (distance) C4'-P energy: -81.568 bonds (distance) P-C4' energy: -75.340 flat angles C4'-P-C4' energy: -81.064 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -76.515 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: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1017.021980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.021980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.622437 (E_RNA) where: Base-Base interactions energy: -717.543 where: short stacking energy: -282.915 Base-Backbone interact. energy: 0.047 local terms energy: -312.127165 where: bonds (distance) C4'-P energy: -64.357 bonds (distance) P-C4' energy: -68.237 flat angles C4'-P-C4' energy: -79.262 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -57.523 Dist. restrs. and SS energy: 12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1607.926171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.926171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.713183 (E_RNA) where: Base-Base interactions energy: -1136.963 where: short stacking energy: -433.098 Base-Backbone interact. energy: -1.132 local terms energy: -474.617668 where: bonds (distance) C4'-P energy: -90.820 bonds (distance) P-C4' energy: -94.119 flat angles C4'-P-C4' energy: -109.023 flat angles P-C4'-P energy: -72.719 tors. eta vs tors. theta energy: -107.936 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1562.977911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.977911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.608113 (E_RNA) where: Base-Base interactions energy: -1107.818 where: short stacking energy: -427.330 Base-Backbone interact. energy: -2.759 local terms energy: -453.031140 where: bonds (distance) C4'-P energy: -85.271 bonds (distance) P-C4' energy: -93.511 flat angles C4'-P-C4' energy: -102.451 flat angles P-C4'-P energy: -56.973 tors. eta vs tors. theta energy: -114.825 Dist. restrs. and SS energy: 0.630 (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: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1524.747698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.747698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.940418 (E_RNA) where: Base-Base interactions energy: -1060.355 where: short stacking energy: -419.535 Base-Backbone interact. energy: 0.151 local terms energy: -465.736150 where: bonds (distance) C4'-P energy: -84.698 bonds (distance) P-C4' energy: -96.244 flat angles C4'-P-C4' energy: -98.773 flat angles P-C4'-P energy: -69.080 tors. eta vs tors. theta energy: -116.941 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1490.551579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.551579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.679054 (E_RNA) where: Base-Base interactions energy: -1057.364 where: short stacking energy: -429.391 Base-Backbone interact. energy: 0.897 local terms energy: -438.211579 where: bonds (distance) C4'-P energy: -85.227 bonds (distance) P-C4' energy: -89.624 flat angles C4'-P-C4' energy: -89.185 flat angles P-C4'-P energy: -56.837 tors. eta vs tors. theta energy: -117.338 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1400.322517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.322517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.685689 (E_RNA) where: Base-Base interactions energy: -1001.029 where: short stacking energy: -376.582 Base-Backbone interact. energy: -0.542 local terms energy: -400.115056 where: bonds (distance) C4'-P energy: -72.735 bonds (distance) P-C4' energy: -67.717 flat angles C4'-P-C4' energy: -94.131 flat angles P-C4'-P energy: -68.419 tors. eta vs tors. theta energy: -97.112 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1293.291892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.291892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.456321 (E_RNA) where: Base-Base interactions energy: -926.716 where: short stacking energy: -365.673 Base-Backbone interact. energy: 2.201 local terms energy: -369.941586 where: bonds (distance) C4'-P energy: -80.110 bonds (distance) P-C4' energy: -86.250 flat angles C4'-P-C4' energy: -79.987 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -88.444 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: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1247.779715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.779715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.949254 (E_RNA) where: Base-Base interactions energy: -851.091 where: short stacking energy: -355.880 Base-Backbone interact. energy: -1.969 local terms energy: -410.889145 where: bonds (distance) C4'-P energy: -88.082 bonds (distance) P-C4' energy: -82.972 flat angles C4'-P-C4' energy: -89.168 flat angles P-C4'-P energy: -54.943 tors. eta vs tors. theta energy: -95.724 Dist. restrs. and SS energy: 16.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1182.929063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.929063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.848020 (E_RNA) where: Base-Base interactions energy: -842.919 where: short stacking energy: -331.620 Base-Backbone interact. energy: 0.119 local terms energy: -351.047452 where: bonds (distance) C4'-P energy: -76.995 bonds (distance) P-C4' energy: -64.409 flat angles C4'-P-C4' energy: -76.505 flat angles P-C4'-P energy: -47.529 tors. eta vs tors. theta energy: -85.609 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: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1142.762023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.762023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.247704 (E_RNA) where: Base-Base interactions energy: -793.179 where: short stacking energy: -320.414 Base-Backbone interact. energy: 1.759 local terms energy: -357.827373 where: bonds (distance) C4'-P energy: -75.149 bonds (distance) P-C4' energy: -64.350 flat angles C4'-P-C4' energy: -93.218 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -89.163 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -922.617787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.617787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.952425 (E_RNA) where: Base-Base interactions energy: -639.345 where: short stacking energy: -234.885 Base-Backbone interact. energy: 4.534 local terms energy: -295.141694 where: bonds (distance) C4'-P energy: -63.865 bonds (distance) P-C4' energy: -71.361 flat angles C4'-P-C4' energy: -77.550 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -47.394 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: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1601.071778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.071778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.591601 (E_RNA) where: Base-Base interactions energy: -1110.056 where: short stacking energy: -434.575 Base-Backbone interact. energy: -1.637 local terms energy: -492.898422 where: bonds (distance) C4'-P energy: -102.617 bonds (distance) P-C4' energy: -99.351 flat angles C4'-P-C4' energy: -98.604 flat angles P-C4'-P energy: -71.585 tors. eta vs tors. theta energy: -120.742 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1538.706187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.706187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.320906 (E_RNA) where: Base-Base interactions energy: -1069.391 where: short stacking energy: -437.051 Base-Backbone interact. energy: -0.588 local terms energy: -469.342692 where: bonds (distance) C4'-P energy: -87.390 bonds (distance) P-C4' energy: -98.417 flat angles C4'-P-C4' energy: -106.268 flat angles P-C4'-P energy: -57.056 tors. eta vs tors. theta energy: -120.212 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1540.224121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.224121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.417436 (E_RNA) where: Base-Base interactions energy: -1105.293 where: short stacking energy: -445.282 Base-Backbone interact. energy: -0.844 local terms energy: -440.280371 where: bonds (distance) C4'-P energy: -70.849 bonds (distance) P-C4' energy: -89.876 flat angles C4'-P-C4' energy: -96.513 flat angles P-C4'-P energy: -61.371 tors. eta vs tors. theta energy: -121.672 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1431.428039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.428039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.925093 (E_RNA) where: Base-Base interactions energy: -1000.675 where: short stacking energy: -384.486 Base-Backbone interact. energy: 2.362 local terms energy: -434.611214 where: bonds (distance) C4'-P energy: -92.125 bonds (distance) P-C4' energy: -81.504 flat angles C4'-P-C4' energy: -100.398 flat angles P-C4'-P energy: -59.624 tors. eta vs tors. theta energy: -100.960 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1395.506287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.506287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.724513 (E_RNA) where: Base-Base interactions energy: -1007.342 where: short stacking energy: -384.313 Base-Backbone interact. energy: -1.237 local terms energy: -388.144787 where: bonds (distance) C4'-P energy: -72.783 bonds (distance) P-C4' energy: -73.194 flat angles C4'-P-C4' energy: -95.324 flat angles P-C4'-P energy: -51.781 tors. eta vs tors. theta energy: -95.063 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1245.494004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.494004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.973496 (E_RNA) where: Base-Base interactions energy: -861.765 where: short stacking energy: -347.789 Base-Backbone interact. energy: -4.972 local terms energy: -381.236632 where: bonds (distance) C4'-P energy: -74.314 bonds (distance) P-C4' energy: -81.148 flat angles C4'-P-C4' energy: -91.205 flat angles P-C4'-P energy: -44.287 tors. eta vs tors. theta energy: -90.283 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: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1241.620425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.620425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.008205 (E_RNA) where: Base-Base interactions energy: -859.089 where: short stacking energy: -367.848 Base-Backbone interact. energy: -2.141 local terms energy: -399.777952 where: bonds (distance) C4'-P energy: -78.586 bonds (distance) P-C4' energy: -81.198 flat angles C4'-P-C4' energy: -81.797 flat angles P-C4'-P energy: -59.493 tors. eta vs tors. theta energy: -98.703 Dist. restrs. and SS energy: 19.388 (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: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1217.579508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.579508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.403127 (E_RNA) where: Base-Base interactions energy: -843.588 where: short stacking energy: -332.954 Base-Backbone interact. energy: -2.107 local terms energy: -378.708299 where: bonds (distance) C4'-P energy: -74.579 bonds (distance) P-C4' energy: -83.983 flat angles C4'-P-C4' energy: -90.279 flat angles P-C4'-P energy: -47.845 tors. eta vs tors. theta energy: -82.023 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: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1162.948292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.948292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.186188 (E_RNA) where: Base-Base interactions energy: -801.687 where: short stacking energy: -310.570 Base-Backbone interact. energy: 1.092 local terms energy: -366.591761 where: bonds (distance) C4'-P energy: -74.655 bonds (distance) P-C4' energy: -88.869 flat angles C4'-P-C4' energy: -77.305 flat angles P-C4'-P energy: -55.281 tors. eta vs tors. theta energy: -70.483 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -911.309681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.309681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.631766 (E_RNA) where: Base-Base interactions energy: -634.948 where: short stacking energy: -270.276 Base-Backbone interact. energy: -0.313 local terms energy: -297.370915 where: bonds (distance) C4'-P energy: -59.858 bonds (distance) P-C4' energy: -66.723 flat angles C4'-P-C4' energy: -70.649 flat angles P-C4'-P energy: -49.369 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 21.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1580.219312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.219312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.439841 (E_RNA) where: Base-Base interactions energy: -1096.868 where: short stacking energy: -426.185 Base-Backbone interact. energy: 0.040 local terms energy: -487.611556 where: bonds (distance) C4'-P energy: -95.181 bonds (distance) P-C4' energy: -97.301 flat angles C4'-P-C4' energy: -97.711 flat angles P-C4'-P energy: -79.669 tors. eta vs tors. theta energy: -117.750 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1556.629204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.629204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.162919 (E_RNA) where: Base-Base interactions energy: -1092.394 where: short stacking energy: -439.248 Base-Backbone interact. energy: -6.890 local terms energy: -457.878647 where: bonds (distance) C4'-P energy: -87.946 bonds (distance) P-C4' energy: -84.931 flat angles C4'-P-C4' energy: -104.197 flat angles P-C4'-P energy: -69.128 tors. eta vs tors. theta energy: -111.676 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1557.194693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.194693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.053737 (E_RNA) where: Base-Base interactions energy: -1098.597 where: short stacking energy: -442.581 Base-Backbone interact. energy: 0.168 local terms energy: -463.624480 where: bonds (distance) C4'-P energy: -89.079 bonds (distance) P-C4' energy: -91.367 flat angles C4'-P-C4' energy: -95.029 flat angles P-C4'-P energy: -66.920 tors. eta vs tors. theta energy: -121.229 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1470.068084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.068084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.719776 (E_RNA) where: Base-Base interactions energy: -1040.519 where: short stacking energy: -388.046 Base-Backbone interact. energy: -1.085 local terms energy: -429.116304 where: bonds (distance) C4'-P energy: -78.921 bonds (distance) P-C4' energy: -83.442 flat angles C4'-P-C4' energy: -100.446 flat angles P-C4'-P energy: -65.141 tors. eta vs tors. theta energy: -101.166 Dist. restrs. and SS energy: 0.652 (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: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1409.273865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.273865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.126163 (E_RNA) where: Base-Base interactions energy: -993.180 where: short stacking energy: -385.996 Base-Backbone interact. energy: -0.210 local terms energy: -416.735789 where: bonds (distance) C4'-P energy: -84.833 bonds (distance) P-C4' energy: -80.744 flat angles C4'-P-C4' energy: -100.182 flat angles P-C4'-P energy: -56.567 tors. eta vs tors. theta energy: -94.410 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1297.081928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.081928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.281629 (E_RNA) where: Base-Base interactions energy: -903.472 where: short stacking energy: -360.941 Base-Backbone interact. energy: -1.842 local terms energy: -404.968144 where: bonds (distance) C4'-P energy: -75.001 bonds (distance) P-C4' energy: -85.481 flat angles C4'-P-C4' energy: -102.214 flat angles P-C4'-P energy: -52.504 tors. eta vs tors. theta energy: -89.769 Dist. restrs. and SS energy: 13.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1221.935896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.935896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.818930 (E_RNA) where: Base-Base interactions energy: -839.992 where: short stacking energy: -327.580 Base-Backbone interact. energy: -2.952 local terms energy: -380.874768 where: bonds (distance) C4'-P energy: -87.365 bonds (distance) P-C4' energy: -80.152 flat angles C4'-P-C4' energy: -78.599 flat angles P-C4'-P energy: -57.163 tors. eta vs tors. theta energy: -77.595 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: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1137.143969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.143969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.230737 (E_RNA) where: Base-Base interactions energy: -817.500 where: short stacking energy: -329.993 Base-Backbone interact. energy: 2.424 local terms energy: -331.154870 where: bonds (distance) C4'-P energy: -76.128 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -75.484 flat angles P-C4'-P energy: -51.076 tors. eta vs tors. theta energy: -76.092 Dist. restrs. and SS energy: 9.087 (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: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1096.050068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.050068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.324723 (E_RNA) where: Base-Base interactions energy: -764.895 where: short stacking energy: -301.383 Base-Backbone interact. energy: -0.510 local terms energy: -335.919705 where: bonds (distance) C4'-P energy: -66.498 bonds (distance) P-C4' energy: -64.773 flat angles C4'-P-C4' energy: -90.376 flat angles P-C4'-P energy: -48.089 tors. eta vs tors. theta energy: -66.184 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -935.039276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.039276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.128263 (E_RNA) where: Base-Base interactions energy: -645.719 where: short stacking energy: -254.390 Base-Backbone interact. energy: -1.497 local terms energy: -307.912414 where: bonds (distance) C4'-P energy: -77.277 bonds (distance) P-C4' energy: -72.694 flat angles C4'-P-C4' energy: -84.134 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -45.020 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: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1580.230635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.230635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.283774 (E_RNA) where: Base-Base interactions energy: -1117.818 where: short stacking energy: -433.767 Base-Backbone interact. energy: 0.641 local terms energy: -468.106773 where: bonds (distance) C4'-P energy: -90.712 bonds (distance) P-C4' energy: -82.921 flat angles C4'-P-C4' energy: -108.948 flat angles P-C4'-P energy: -64.460 tors. eta vs tors. theta energy: -121.066 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1539.984968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.984968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.625173 (E_RNA) where: Base-Base interactions energy: -1094.702 where: short stacking energy: -444.512 Base-Backbone interact. energy: -0.791 local terms energy: -445.131715 where: bonds (distance) C4'-P energy: -78.974 bonds (distance) P-C4' energy: -92.007 flat angles C4'-P-C4' energy: -102.693 flat angles P-C4'-P energy: -46.399 tors. eta vs tors. theta energy: -125.060 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: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1533.572053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.572053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.093283 (E_RNA) where: Base-Base interactions energy: -1070.453 where: short stacking energy: -415.565 Base-Backbone interact. energy: -4.272 local terms energy: -462.368020 where: bonds (distance) C4'-P energy: -69.266 bonds (distance) P-C4' energy: -99.763 flat angles C4'-P-C4' energy: -105.444 flat angles P-C4'-P energy: -69.630 tors. eta vs tors. theta energy: -118.264 Dist. restrs. and SS energy: 3.521 (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: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1417.691254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.691254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.642038 (E_RNA) where: Base-Base interactions energy: -1011.010 where: short stacking energy: -381.522 Base-Backbone interact. energy: -1.096 local terms energy: -406.536124 where: bonds (distance) C4'-P energy: -79.938 bonds (distance) P-C4' energy: -80.219 flat angles C4'-P-C4' energy: -92.273 flat angles P-C4'-P energy: -61.693 tors. eta vs tors. theta energy: -92.413 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1422.965538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.965538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.112197 (E_RNA) where: Base-Base interactions energy: -994.861 where: short stacking energy: -393.010 Base-Backbone interact. energy: -1.247 local terms energy: -428.004658 where: bonds (distance) C4'-P energy: -73.078 bonds (distance) P-C4' energy: -90.169 flat angles C4'-P-C4' energy: -98.680 flat angles P-C4'-P energy: -72.083 tors. eta vs tors. theta energy: -93.994 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: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1307.762244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.762244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.004640 (E_RNA) where: Base-Base interactions energy: -926.620 where: short stacking energy: -348.116 Base-Backbone interact. energy: -1.866 local terms energy: -394.518557 where: bonds (distance) C4'-P energy: -74.288 bonds (distance) P-C4' energy: -82.944 flat angles C4'-P-C4' energy: -91.821 flat angles P-C4'-P energy: -47.620 tors. eta vs tors. theta energy: -97.846 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: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1230.632942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.632942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.461366 (E_RNA) where: Base-Base interactions energy: -858.438 where: short stacking energy: -338.724 Base-Backbone interact. energy: -0.384 local terms energy: -378.640128 where: bonds (distance) C4'-P energy: -72.136 bonds (distance) P-C4' energy: -83.521 flat angles C4'-P-C4' energy: -79.988 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -94.692 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1189.884126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.884126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.066415 (E_RNA) where: Base-Base interactions energy: -837.735 where: short stacking energy: -337.233 Base-Backbone interact. energy: 0.740 local terms energy: -361.070665 where: bonds (distance) C4'-P energy: -75.626 bonds (distance) P-C4' energy: -80.741 flat angles C4'-P-C4' energy: -98.999 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -74.338 Dist. restrs. and SS energy: 8.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1139.823499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.823499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.884170 (E_RNA) where: Base-Base interactions energy: -806.357 where: short stacking energy: -314.730 Base-Backbone interact. energy: -1.036 local terms energy: -337.491523 where: bonds (distance) C4'-P energy: -61.820 bonds (distance) P-C4' energy: -77.953 flat angles C4'-P-C4' energy: -71.785 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -84.789 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: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -987.528584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.528584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.428710 (E_RNA) where: Base-Base interactions energy: -667.422 where: short stacking energy: -283.751 Base-Backbone interact. energy: -1.439 local terms energy: -333.568349 where: bonds (distance) C4'-P energy: -66.857 bonds (distance) P-C4' energy: -61.086 flat angles C4'-P-C4' energy: -83.621 flat angles P-C4'-P energy: -50.474 tors. eta vs tors. theta energy: -71.530 Dist. restrs. and SS energy: 14.900 (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: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1600.652904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.652904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.948388 (E_RNA) where: Base-Base interactions energy: -1136.916 where: short stacking energy: -444.066 Base-Backbone interact. energy: -2.105 local terms energy: -465.927198 where: bonds (distance) C4'-P energy: -93.690 bonds (distance) P-C4' energy: -93.923 flat angles C4'-P-C4' energy: -99.180 flat angles P-C4'-P energy: -60.482 tors. eta vs tors. theta energy: -118.652 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: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1575.990458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.990458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.182318 (E_RNA) where: Base-Base interactions energy: -1122.175 where: short stacking energy: -430.755 Base-Backbone interact. energy: -1.750 local terms energy: -454.256983 where: bonds (distance) C4'-P energy: -87.836 bonds (distance) P-C4' energy: -86.562 flat angles C4'-P-C4' energy: -103.870 flat angles P-C4'-P energy: -60.294 tors. eta vs tors. theta energy: -115.696 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1502.982584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.982584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.290095 (E_RNA) where: Base-Base interactions energy: -1063.327 where: short stacking energy: -426.684 Base-Backbone interact. energy: 1.414 local terms energy: -442.377494 where: bonds (distance) C4'-P energy: -88.077 bonds (distance) P-C4' energy: -79.892 flat angles C4'-P-C4' energy: -96.186 flat angles P-C4'-P energy: -70.126 tors. eta vs tors. theta energy: -108.098 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1412.571564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.571564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.159440 (E_RNA) where: Base-Base interactions energy: -998.800 where: short stacking energy: -384.448 Base-Backbone interact. energy: -2.733 local terms energy: -412.626143 where: bonds (distance) C4'-P energy: -83.531 bonds (distance) P-C4' energy: -80.307 flat angles C4'-P-C4' energy: -84.037 flat angles P-C4'-P energy: -58.364 tors. eta vs tors. theta energy: -106.387 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1412.154129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.154129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.261296 (E_RNA) where: Base-Base interactions energy: -981.843 where: short stacking energy: -385.057 Base-Backbone interact. energy: -0.130 local terms energy: -431.288863 where: bonds (distance) C4'-P energy: -86.060 bonds (distance) P-C4' energy: -89.184 flat angles C4'-P-C4' energy: -93.317 flat angles P-C4'-P energy: -61.826 tors. eta vs tors. theta energy: -100.903 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1325.412090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.412090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.468346 (E_RNA) where: Base-Base interactions energy: -924.816 where: short stacking energy: -382.674 Base-Backbone interact. energy: -1.949 local terms energy: -410.704133 where: bonds (distance) C4'-P energy: -64.957 bonds (distance) P-C4' energy: -89.328 flat angles C4'-P-C4' energy: -93.187 flat angles P-C4'-P energy: -65.749 tors. eta vs tors. theta energy: -97.483 Dist. restrs. and SS energy: 12.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1266.695902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.695902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.247340 (E_RNA) where: Base-Base interactions energy: -891.334 where: short stacking energy: -328.061 Base-Backbone interact. energy: -3.031 local terms energy: -373.881782 where: bonds (distance) C4'-P energy: -74.002 bonds (distance) P-C4' energy: -78.282 flat angles C4'-P-C4' energy: -76.062 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -96.159 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: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1142.197717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.197717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.706416 (E_RNA) where: Base-Base interactions energy: -777.313 where: short stacking energy: -300.264 Base-Backbone interact. energy: -0.340 local terms energy: -375.053671 where: bonds (distance) C4'-P energy: -73.271 bonds (distance) P-C4' energy: -81.016 flat angles C4'-P-C4' energy: -90.241 flat angles P-C4'-P energy: -63.081 tors. eta vs tors. theta energy: -67.445 Dist. restrs. and SS energy: 10.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1140.588184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.588184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.508800 (E_RNA) where: Base-Base interactions energy: -798.274 where: short stacking energy: -313.512 Base-Backbone interact. energy: 1.182 local terms energy: -357.417022 where: bonds (distance) C4'-P energy: -65.555 bonds (distance) P-C4' energy: -65.237 flat angles C4'-P-C4' energy: -78.564 flat angles P-C4'-P energy: -64.244 tors. eta vs tors. theta energy: -83.817 Dist. restrs. and SS energy: 13.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -996.964966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.964966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.192554 (E_RNA) where: Base-Base interactions energy: -668.688 where: short stacking energy: -258.890 Base-Backbone interact. energy: -2.318 local terms energy: -334.186456 where: bonds (distance) C4'-P energy: -85.303 bonds (distance) P-C4' energy: -81.322 flat angles C4'-P-C4' energy: -65.854 flat angles P-C4'-P energy: -47.302 tors. eta vs tors. theta energy: -54.406 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: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1572.195403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.195403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.532681 (E_RNA) where: Base-Base interactions energy: -1120.683 where: short stacking energy: -436.154 Base-Backbone interact. energy: -1.578 local terms energy: -454.271216 where: bonds (distance) C4'-P energy: -82.572 bonds (distance) P-C4' energy: -90.624 flat angles C4'-P-C4' energy: -105.775 flat angles P-C4'-P energy: -70.387 tors. eta vs tors. theta energy: -104.913 Dist. restrs. and SS energy: 4.337 (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: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1571.927940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.927940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.082281 (E_RNA) where: Base-Base interactions energy: -1121.205 where: short stacking energy: -429.027 Base-Backbone interact. energy: -2.422 local terms energy: -450.455867 where: bonds (distance) C4'-P energy: -91.825 bonds (distance) P-C4' energy: -91.877 flat angles C4'-P-C4' energy: -90.564 flat angles P-C4'-P energy: -59.481 tors. eta vs tors. theta energy: -116.708 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1512.874760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.874760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.983011 (E_RNA) where: Base-Base interactions energy: -1069.085 where: short stacking energy: -415.511 Base-Backbone interact. energy: -5.257 local terms energy: -439.640848 where: bonds (distance) C4'-P energy: -74.955 bonds (distance) P-C4' energy: -90.261 flat angles C4'-P-C4' energy: -106.082 flat angles P-C4'-P energy: -52.813 tors. eta vs tors. theta energy: -115.531 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1447.328213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.328213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.499697 (E_RNA) where: Base-Base interactions energy: -1018.771 where: short stacking energy: -408.354 Base-Backbone interact. energy: -1.432 local terms energy: -428.296840 where: bonds (distance) C4'-P energy: -82.154 bonds (distance) P-C4' energy: -73.326 flat angles C4'-P-C4' energy: -97.743 flat angles P-C4'-P energy: -67.184 tors. eta vs tors. theta energy: -107.890 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1412.807850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.807850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.195400 (E_RNA) where: Base-Base interactions energy: -1005.910 where: short stacking energy: -366.046 Base-Backbone interact. energy: -2.410 local terms energy: -404.874938 where: bonds (distance) C4'-P energy: -76.733 bonds (distance) P-C4' energy: -83.524 flat angles C4'-P-C4' energy: -93.224 flat angles P-C4'-P energy: -54.850 tors. eta vs tors. theta energy: -96.545 Dist. restrs. and SS energy: 0.388 (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: 142 Temperature: 1.150000 Total energy: -1303.054735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.054735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.190663 (E_RNA) where: Base-Base interactions energy: -917.897 where: short stacking energy: -362.666 Base-Backbone interact. energy: -1.990 local terms energy: -394.304100 where: bonds (distance) C4'-P energy: -75.814 bonds (distance) P-C4' energy: -81.464 flat angles C4'-P-C4' energy: -87.117 flat angles P-C4'-P energy: -50.333 tors. eta vs tors. theta energy: -99.575 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: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1167.905211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.905211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.655776 (E_RNA) where: Base-Base interactions energy: -797.045 where: short stacking energy: -322.145 Base-Backbone interact. energy: -3.403 local terms energy: -373.207604 where: bonds (distance) C4'-P energy: -76.876 bonds (distance) P-C4' energy: -82.293 flat angles C4'-P-C4' energy: -87.953 flat angles P-C4'-P energy: -47.814 tors. eta vs tors. theta energy: -78.272 Dist. restrs. and SS energy: 5.751 (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: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1158.700119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.700119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.765995 (E_RNA) where: Base-Base interactions energy: -808.472 where: short stacking energy: -297.273 Base-Backbone interact. energy: -1.805 local terms energy: -349.489679 where: bonds (distance) C4'-P energy: -64.524 bonds (distance) P-C4' energy: -77.573 flat angles C4'-P-C4' energy: -85.922 flat angles P-C4'-P energy: -44.724 tors. eta vs tors. theta energy: -76.747 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: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1161.494620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.494620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.388885 (E_RNA) where: Base-Base interactions energy: -809.981 where: short stacking energy: -330.753 Base-Backbone interact. energy: -1.612 local terms energy: -356.795636 where: bonds (distance) C4'-P energy: -66.758 bonds (distance) P-C4' energy: -73.358 flat angles C4'-P-C4' energy: -87.084 flat angles P-C4'-P energy: -40.414 tors. eta vs tors. theta energy: -89.181 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -998.967046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.967046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.641791 (E_RNA) where: Base-Base interactions energy: -699.109 where: short stacking energy: -286.306 Base-Backbone interact. energy: -1.803 local terms energy: -307.730018 where: bonds (distance) C4'-P energy: -68.064 bonds (distance) P-C4' energy: -77.127 flat angles C4'-P-C4' energy: -62.998 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -65.778 Dist. restrs. and SS energy: 9.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1576.438581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.438581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.036740 (E_RNA) where: Base-Base interactions energy: -1122.107 where: short stacking energy: -435.493 Base-Backbone interact. energy: 0.862 local terms energy: -459.792480 where: bonds (distance) C4'-P energy: -94.251 bonds (distance) P-C4' energy: -88.449 flat angles C4'-P-C4' energy: -99.547 flat angles P-C4'-P energy: -66.296 tors. eta vs tors. theta energy: -111.249 Dist. restrs. and SS energy: 4.598 (S_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: -1576.301619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.301619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.620998 (E_RNA) where: Base-Base interactions energy: -1109.649 where: short stacking energy: -443.100 Base-Backbone interact. energy: -0.694 local terms energy: -467.278699 where: bonds (distance) C4'-P energy: -87.124 bonds (distance) P-C4' energy: -88.535 flat angles C4'-P-C4' energy: -98.231 flat angles P-C4'-P energy: -74.918 tors. eta vs tors. theta energy: -118.471 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1522.106069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.106069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.897054 (E_RNA) where: Base-Base interactions energy: -1077.330 where: short stacking energy: -408.808 Base-Backbone interact. energy: -3.484 local terms energy: -442.083126 where: bonds (distance) C4'-P energy: -77.481 bonds (distance) P-C4' energy: -91.900 flat angles C4'-P-C4' energy: -92.162 flat angles P-C4'-P energy: -62.871 tors. eta vs tors. theta energy: -117.669 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1437.642852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.642852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.941634 (E_RNA) where: Base-Base interactions energy: -1000.324 where: short stacking energy: -385.637 Base-Backbone interact. energy: -7.878 local terms energy: -430.739300 where: bonds (distance) C4'-P energy: -85.963 bonds (distance) P-C4' energy: -87.167 flat angles C4'-P-C4' energy: -101.840 flat angles P-C4'-P energy: -60.381 tors. eta vs tors. theta energy: -95.388 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1397.621314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.621314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.455768 (E_RNA) where: Base-Base interactions energy: -1002.740 where: short stacking energy: -385.018 Base-Backbone interact. energy: 2.230 local terms energy: -397.945495 where: bonds (distance) C4'-P energy: -73.960 bonds (distance) P-C4' energy: -80.822 flat angles C4'-P-C4' energy: -92.056 flat angles P-C4'-P energy: -46.908 tors. eta vs tors. theta energy: -104.200 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1278.521464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.521464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.266507 (E_RNA) where: Base-Base interactions energy: -865.749 where: short stacking energy: -363.573 Base-Backbone interact. energy: -0.434 local terms energy: -421.084400 where: bonds (distance) C4'-P energy: -79.425 bonds (distance) P-C4' energy: -90.105 flat angles C4'-P-C4' energy: -94.548 flat angles P-C4'-P energy: -63.800 tors. eta vs tors. theta energy: -93.206 Dist. restrs. and SS energy: 8.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1197.785814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.785814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.866488 (E_RNA) where: Base-Base interactions energy: -816.785 where: short stacking energy: -323.220 Base-Backbone interact. energy: -1.021 local terms energy: -385.060608 where: bonds (distance) C4'-P energy: -75.304 bonds (distance) P-C4' energy: -76.733 flat angles C4'-P-C4' energy: -95.308 flat angles P-C4'-P energy: -53.233 tors. eta vs tors. theta energy: -84.482 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: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1197.758541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.758541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.728357 (E_RNA) where: Base-Base interactions energy: -815.761 where: short stacking energy: -319.453 Base-Backbone interact. energy: -1.606 local terms energy: -390.361362 where: bonds (distance) C4'-P energy: -84.886 bonds (distance) P-C4' energy: -91.865 flat angles C4'-P-C4' energy: -77.389 flat angles P-C4'-P energy: -59.808 tors. eta vs tors. theta energy: -76.414 Dist. restrs. and SS energy: 9.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1076.130914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.130914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.193675 (E_RNA) where: Base-Base interactions energy: -746.380 where: short stacking energy: -312.297 Base-Backbone interact. energy: 2.102 local terms energy: -339.915438 where: bonds (distance) C4'-P energy: -70.985 bonds (distance) P-C4' energy: -66.798 flat angles C4'-P-C4' energy: -86.457 flat angles P-C4'-P energy: -45.270 tors. eta vs tors. theta energy: -70.406 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: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -971.894057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.894057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.527259 (E_RNA) where: Base-Base interactions energy: -663.780 where: short stacking energy: -265.820 Base-Backbone interact. energy: -1.572 local terms energy: -319.175151 where: bonds (distance) C4'-P energy: -54.542 bonds (distance) P-C4' energy: -75.435 flat angles C4'-P-C4' energy: -81.615 flat angles P-C4'-P energy: -51.242 tors. eta vs tors. theta energy: -56.341 Dist. restrs. and SS energy: 12.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1575.498816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.498816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.158761 (E_RNA) where: Base-Base interactions energy: -1108.875 where: short stacking energy: -451.248 Base-Backbone interact. energy: 0.266 local terms energy: -471.549938 where: bonds (distance) C4'-P energy: -86.958 bonds (distance) P-C4' energy: -88.203 flat angles C4'-P-C4' energy: -107.736 flat angles P-C4'-P energy: -73.189 tors. eta vs tors. theta energy: -115.464 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1572.239420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.239420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.077228 (E_RNA) where: Base-Base interactions energy: -1114.164 where: short stacking energy: -414.568 Base-Backbone interact. energy: 0.334 local terms energy: -460.247288 where: bonds (distance) C4'-P energy: -89.862 bonds (distance) P-C4' energy: -89.593 flat angles C4'-P-C4' energy: -102.351 flat angles P-C4'-P energy: -58.353 tors. eta vs tors. theta energy: -120.088 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1532.603491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.603491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.476044 (E_RNA) where: Base-Base interactions energy: -1087.182 where: short stacking energy: -413.983 Base-Backbone interact. energy: -5.205 local terms energy: -442.088561 where: bonds (distance) C4'-P energy: -87.193 bonds (distance) P-C4' energy: -83.999 flat angles C4'-P-C4' energy: -90.983 flat angles P-C4'-P energy: -61.442 tors. eta vs tors. theta energy: -118.472 Dist. restrs. and SS energy: 1.873 (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: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1424.641201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.641201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.718354 (E_RNA) where: Base-Base interactions energy: -1026.144 where: short stacking energy: -389.436 Base-Backbone interact. energy: -4.209 local terms energy: -395.365368 where: bonds (distance) C4'-P energy: -68.202 bonds (distance) P-C4' energy: -82.195 flat angles C4'-P-C4' energy: -89.259 flat angles P-C4'-P energy: -56.978 tors. eta vs tors. theta energy: -98.733 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1425.626940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.626940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.895061 (E_RNA) where: Base-Base interactions energy: -995.978 where: short stacking energy: -394.087 Base-Backbone interact. energy: -0.997 local terms energy: -430.919438 where: bonds (distance) C4'-P energy: -88.780 bonds (distance) P-C4' energy: -87.446 flat angles C4'-P-C4' energy: -84.283 flat angles P-C4'-P energy: -57.391 tors. eta vs tors. theta energy: -113.021 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: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1274.089976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.089976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.075363 (E_RNA) where: Base-Base interactions energy: -899.111 where: short stacking energy: -358.973 Base-Backbone interact. energy: -1.397 local terms energy: -383.566919 where: bonds (distance) C4'-P energy: -78.150 bonds (distance) P-C4' energy: -73.148 flat angles C4'-P-C4' energy: -94.279 flat angles P-C4'-P energy: -48.060 tors. eta vs tors. theta energy: -89.931 Dist. restrs. and SS energy: 9.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1245.243205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.243205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.107228 (E_RNA) where: Base-Base interactions energy: -851.839 where: short stacking energy: -336.429 Base-Backbone interact. energy: 0.018 local terms energy: -400.285633 where: bonds (distance) C4'-P energy: -77.295 bonds (distance) P-C4' energy: -81.166 flat angles C4'-P-C4' energy: -99.185 flat angles P-C4'-P energy: -50.256 tors. eta vs tors. theta energy: -92.384 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1156.660251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.660251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.788857 (E_RNA) where: Base-Base interactions energy: -799.234 where: short stacking energy: -322.440 Base-Backbone interact. energy: -0.728 local terms energy: -360.826774 where: bonds (distance) C4'-P energy: -74.574 bonds (distance) P-C4' energy: -74.945 flat angles C4'-P-C4' energy: -79.721 flat angles P-C4'-P energy: -53.591 tors. eta vs tors. theta energy: -77.996 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1059.074696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.074696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.270882 (E_RNA) where: Base-Base interactions energy: -741.310 where: short stacking energy: -285.324 Base-Backbone interact. energy: 6.235 local terms energy: -336.196316 where: bonds (distance) C4'-P energy: -73.165 bonds (distance) P-C4' energy: -84.251 flat angles C4'-P-C4' energy: -70.893 flat angles P-C4'-P energy: -55.132 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 12.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1017.062701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.062701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.024045 (E_RNA) where: Base-Base interactions energy: -718.046 where: short stacking energy: -294.913 Base-Backbone interact. energy: -0.139 local terms energy: -306.839075 where: bonds (distance) C4'-P energy: -68.740 bonds (distance) P-C4' energy: -61.231 flat angles C4'-P-C4' energy: -82.207 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -60.165 Dist. restrs. and SS energy: 7.961 (S_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: -1576.123716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.123716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.430906 (E_RNA) where: Base-Base interactions energy: -1104.462 where: short stacking energy: -432.801 Base-Backbone interact. energy: -3.038 local terms energy: -473.931215 where: bonds (distance) C4'-P energy: -91.354 bonds (distance) P-C4' energy: -94.373 flat angles C4'-P-C4' energy: -106.971 flat angles P-C4'-P energy: -66.285 tors. eta vs tors. theta energy: -114.948 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: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1582.954369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.954369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.812941 (E_RNA) where: Base-Base interactions energy: -1120.259 where: short stacking energy: -419.919 Base-Backbone interact. energy: -1.389 local terms energy: -463.164793 where: bonds (distance) C4'-P energy: -82.291 bonds (distance) P-C4' energy: -97.999 flat angles C4'-P-C4' energy: -98.078 flat angles P-C4'-P energy: -64.436 tors. eta vs tors. theta energy: -120.360 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: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1495.006415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.006415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.056479 (E_RNA) where: Base-Base interactions energy: -1052.841 where: short stacking energy: -413.128 Base-Backbone interact. energy: -3.853 local terms energy: -439.361846 where: bonds (distance) C4'-P energy: -81.107 bonds (distance) P-C4' energy: -92.373 flat angles C4'-P-C4' energy: -95.832 flat angles P-C4'-P energy: -65.218 tors. eta vs tors. theta energy: -104.832 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1451.340610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.340610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.180599 (E_RNA) where: Base-Base interactions energy: -1021.171 where: short stacking energy: -392.817 Base-Backbone interact. energy: 1.149 local terms energy: -432.158800 where: bonds (distance) C4'-P energy: -69.446 bonds (distance) P-C4' energy: -87.421 flat angles C4'-P-C4' energy: -96.924 flat angles P-C4'-P energy: -69.733 tors. eta vs tors. theta energy: -108.635 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1351.585087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.585087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.252901 (E_RNA) where: Base-Base interactions energy: -959.665 where: short stacking energy: -363.629 Base-Backbone interact. energy: -1.666 local terms energy: -391.922412 where: bonds (distance) C4'-P energy: -81.506 bonds (distance) P-C4' energy: -81.740 flat angles C4'-P-C4' energy: -91.735 flat angles P-C4'-P energy: -55.577 tors. eta vs tors. theta energy: -81.365 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1301.497550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.497550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.570919 (E_RNA) where: Base-Base interactions energy: -913.383 where: short stacking energy: -352.551 Base-Backbone interact. energy: 0.220 local terms energy: -403.408768 where: bonds (distance) C4'-P energy: -70.094 bonds (distance) P-C4' energy: -94.376 flat angles C4'-P-C4' energy: -89.499 flat angles P-C4'-P energy: -60.325 tors. eta vs tors. theta energy: -89.115 Dist. restrs. and SS energy: 15.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1221.387564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.387564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.962775 (E_RNA) where: Base-Base interactions energy: -867.261 where: short stacking energy: -372.304 Base-Backbone interact. energy: 1.224 local terms energy: -368.925212 where: bonds (distance) C4'-P energy: -61.392 bonds (distance) P-C4' energy: -84.091 flat angles C4'-P-C4' energy: -83.010 flat angles P-C4'-P energy: -52.957 tors. eta vs tors. theta energy: -87.474 Dist. restrs. and SS energy: 13.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1092.330572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.330572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.246966 (E_RNA) where: Base-Base interactions energy: -769.565 where: short stacking energy: -297.739 Base-Backbone interact. energy: 3.217 local terms energy: -333.898875 where: bonds (distance) C4'-P energy: -74.346 bonds (distance) P-C4' energy: -83.918 flat angles C4'-P-C4' energy: -75.156 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -52.867 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: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1133.707803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.707803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.773284 (E_RNA) where: Base-Base interactions energy: -783.949 where: short stacking energy: -311.838 Base-Backbone interact. energy: -1.948 local terms energy: -355.876783 where: bonds (distance) C4'-P energy: -87.079 bonds (distance) P-C4' energy: -66.185 flat angles C4'-P-C4' energy: -68.227 flat angles P-C4'-P energy: -54.614 tors. eta vs tors. theta energy: -79.772 Dist. restrs. and SS energy: 8.065 (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: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -981.797794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.797794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.643128 (E_RNA) where: Base-Base interactions energy: -673.508 where: short stacking energy: -270.526 Base-Backbone interact. energy: -3.360 local terms energy: -318.775271 where: bonds (distance) C4'-P energy: -69.339 bonds (distance) P-C4' energy: -75.125 flat angles C4'-P-C4' energy: -77.990 flat angles P-C4'-P energy: -47.892 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 13.845 (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: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1615.085655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.085655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.033540 (E_RNA) where: Base-Base interactions energy: -1147.572 where: short stacking energy: -443.612 Base-Backbone interact. energy: -1.656 local terms energy: -470.804950 where: bonds (distance) C4'-P energy: -87.105 bonds (distance) P-C4' energy: -91.886 flat angles C4'-P-C4' energy: -99.233 flat angles P-C4'-P energy: -64.575 tors. eta vs tors. theta energy: -128.006 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1535.978456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.978456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.701588 (E_RNA) where: Base-Base interactions energy: -1102.845 where: short stacking energy: -424.583 Base-Backbone interact. energy: -1.111 local terms energy: -436.745578 where: bonds (distance) C4'-P energy: -83.577 bonds (distance) P-C4' energy: -91.148 flat angles C4'-P-C4' energy: -97.173 flat angles P-C4'-P energy: -57.277 tors. eta vs tors. theta energy: -107.571 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1471.373981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.373981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.314256 (E_RNA) where: Base-Base interactions energy: -1024.109 where: short stacking energy: -412.939 Base-Backbone interact. energy: -2.792 local terms energy: -448.413150 where: bonds (distance) C4'-P energy: -92.629 bonds (distance) P-C4' energy: -84.075 flat angles C4'-P-C4' energy: -97.172 flat angles P-C4'-P energy: -55.846 tors. eta vs tors. theta energy: -118.691 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1505.623622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.623622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.844215 (E_RNA) where: Base-Base interactions energy: -1071.786 where: short stacking energy: -413.279 Base-Backbone interact. energy: -1.854 local terms energy: -433.204444 where: bonds (distance) C4'-P energy: -76.325 bonds (distance) P-C4' energy: -91.362 flat angles C4'-P-C4' energy: -94.542 flat angles P-C4'-P energy: -60.665 tors. eta vs tors. theta energy: -110.312 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1340.448256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.448256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.547263 (E_RNA) where: Base-Base interactions energy: -930.948 where: short stacking energy: -374.038 Base-Backbone interact. energy: -1.735 local terms energy: -418.863715 where: bonds (distance) C4'-P energy: -82.960 bonds (distance) P-C4' energy: -80.887 flat angles C4'-P-C4' energy: -88.066 flat angles P-C4'-P energy: -66.173 tors. eta vs tors. theta energy: -100.777 Dist. restrs. and SS energy: 11.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1333.153151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.153151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.390937 (E_RNA) where: Base-Base interactions energy: -949.929 where: short stacking energy: -381.775 Base-Backbone interact. energy: 0.828 local terms energy: -386.289932 where: bonds (distance) C4'-P energy: -88.500 bonds (distance) P-C4' energy: -67.763 flat angles C4'-P-C4' energy: -87.170 flat angles P-C4'-P energy: -53.756 tors. eta vs tors. theta energy: -89.100 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1237.567827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.567827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.074725 (E_RNA) where: Base-Base interactions energy: -843.970 where: short stacking energy: -333.192 Base-Backbone interact. energy: 0.926 local terms energy: -399.030152 where: bonds (distance) C4'-P energy: -75.642 bonds (distance) P-C4' energy: -79.293 flat angles C4'-P-C4' energy: -93.941 flat angles P-C4'-P energy: -56.158 tors. eta vs tors. theta energy: -93.996 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1085.632091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.632091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.643931 (E_RNA) where: Base-Base interactions energy: -773.809 where: short stacking energy: -308.542 Base-Backbone interact. energy: -2.715 local terms energy: -316.119763 where: bonds (distance) C4'-P energy: -63.637 bonds (distance) P-C4' energy: -75.195 flat angles C4'-P-C4' energy: -77.361 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -64.070 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: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1105.605235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.605235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.878414 (E_RNA) where: Base-Base interactions energy: -754.163 where: short stacking energy: -294.516 Base-Backbone interact. energy: -1.823 local terms energy: -360.892560 where: bonds (distance) C4'-P energy: -81.404 bonds (distance) P-C4' energy: -83.310 flat angles C4'-P-C4' energy: -80.564 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -73.259 Dist. restrs. and SS energy: 11.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -959.477357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.477357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.980430 (E_RNA) where: Base-Base interactions energy: -663.928 where: short stacking energy: -276.454 Base-Backbone interact. energy: -2.771 local terms energy: -311.281198 where: bonds (distance) C4'-P energy: -65.915 bonds (distance) P-C4' energy: -73.631 flat angles C4'-P-C4' energy: -81.640 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 18.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1603.163465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.163465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.994447 (E_RNA) where: Base-Base interactions energy: -1135.269 where: short stacking energy: -458.905 Base-Backbone interact. energy: -2.487 local terms energy: -469.237704 where: bonds (distance) C4'-P energy: -88.331 bonds (distance) P-C4' energy: -89.488 flat angles C4'-P-C4' energy: -101.391 flat angles P-C4'-P energy: -67.567 tors. eta vs tors. theta energy: -122.460 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: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1547.452036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.452036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.674038 (E_RNA) where: Base-Base interactions energy: -1091.057 where: short stacking energy: -425.194 Base-Backbone interact. energy: -0.796 local terms energy: -460.821121 where: bonds (distance) C4'-P energy: -89.508 bonds (distance) P-C4' energy: -85.591 flat angles C4'-P-C4' energy: -98.605 flat angles P-C4'-P energy: -67.312 tors. eta vs tors. theta energy: -119.806 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1477.525558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.525558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.473181 (E_RNA) where: Base-Base interactions energy: -1048.933 where: short stacking energy: -415.413 Base-Backbone interact. energy: 1.004 local terms energy: -430.544583 where: bonds (distance) C4'-P energy: -82.941 bonds (distance) P-C4' energy: -89.476 flat angles C4'-P-C4' energy: -81.559 flat angles P-C4'-P energy: -62.375 tors. eta vs tors. theta energy: -114.194 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1488.910837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.910837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.563528 (E_RNA) where: Base-Base interactions energy: -1055.958 where: short stacking energy: -411.176 Base-Backbone interact. energy: -3.903 local terms energy: -429.702137 where: bonds (distance) C4'-P energy: -82.215 bonds (distance) P-C4' energy: -79.185 flat angles C4'-P-C4' energy: -91.053 flat angles P-C4'-P energy: -66.662 tors. eta vs tors. theta energy: -110.586 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1351.083522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.083522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.548347 (E_RNA) where: Base-Base interactions energy: -949.746 where: short stacking energy: -367.123 Base-Backbone interact. energy: -0.289 local terms energy: -414.513782 where: bonds (distance) C4'-P energy: -73.047 bonds (distance) P-C4' energy: -84.294 flat angles C4'-P-C4' energy: -94.519 flat angles P-C4'-P energy: -65.569 tors. eta vs tors. theta energy: -97.085 Dist. restrs. and SS energy: 13.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1295.078969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.078969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.270058 (E_RNA) where: Base-Base interactions energy: -909.743 where: short stacking energy: -357.641 Base-Backbone interact. energy: 0.257 local terms energy: -390.784130 where: bonds (distance) C4'-P energy: -77.092 bonds (distance) P-C4' energy: -82.224 flat angles C4'-P-C4' energy: -93.573 flat angles P-C4'-P energy: -46.284 tors. eta vs tors. theta energy: -91.612 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1291.607293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.607293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.103703 (E_RNA) where: Base-Base interactions energy: -902.861 where: short stacking energy: -355.334 Base-Backbone interact. energy: 3.839 local terms energy: -394.081601 where: bonds (distance) C4'-P energy: -93.309 bonds (distance) P-C4' energy: -87.327 flat angles C4'-P-C4' energy: -86.845 flat angles P-C4'-P energy: -48.213 tors. eta vs tors. theta energy: -78.388 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1102.862665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.862665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.586232 (E_RNA) where: Base-Base interactions energy: -780.750 where: short stacking energy: -296.852 Base-Backbone interact. energy: 1.987 local terms energy: -332.822693 where: bonds (distance) C4'-P energy: -76.847 bonds (distance) P-C4' energy: -64.356 flat angles C4'-P-C4' energy: -85.463 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -67.468 Dist. restrs. and SS energy: 8.724 (S_DIST_RNA) chem. 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: -1139.956016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.956016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.421236 (E_RNA) where: Base-Base interactions energy: -775.167 where: short stacking energy: -305.694 Base-Backbone interact. energy: -1.541 local terms energy: -367.712845 where: bonds (distance) C4'-P energy: -72.854 bonds (distance) P-C4' energy: -85.514 flat angles C4'-P-C4' energy: -70.972 flat angles P-C4'-P energy: -52.795 tors. eta vs tors. theta energy: -85.578 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: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -991.096403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.096403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.170344 (E_RNA) where: Base-Base interactions energy: -710.115 where: short stacking energy: -284.570 Base-Backbone interact. energy: 0.571 local terms energy: -294.625823 where: bonds (distance) C4'-P energy: -68.479 bonds (distance) P-C4' energy: -62.730 flat angles C4'-P-C4' energy: -68.571 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -62.675 Dist. restrs. and SS energy: 13.074 (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: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1603.134721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.134721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.391405 (E_RNA) where: Base-Base interactions energy: -1141.526 where: short stacking energy: -441.482 Base-Backbone interact. energy: -3.662 local terms energy: -459.202622 where: bonds (distance) C4'-P energy: -82.666 bonds (distance) P-C4' energy: -95.803 flat angles C4'-P-C4' energy: -86.301 flat angles P-C4'-P energy: -72.741 tors. eta vs tors. theta energy: -121.692 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1544.243058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.243058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.450492 (E_RNA) where: Base-Base interactions energy: -1092.858 where: short stacking energy: -430.146 Base-Backbone interact. energy: 0.212 local terms energy: -455.804171 where: bonds (distance) C4'-P energy: -93.848 bonds (distance) P-C4' energy: -81.498 flat angles C4'-P-C4' energy: -99.017 flat angles P-C4'-P energy: -69.553 tors. eta vs tors. theta energy: -111.888 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1468.795347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.795347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.519287 (E_RNA) where: Base-Base interactions energy: -1038.723 where: short stacking energy: -422.988 Base-Backbone interact. energy: -0.663 local terms energy: -430.133400 where: bonds (distance) C4'-P energy: -84.967 bonds (distance) P-C4' energy: -90.001 flat angles C4'-P-C4' energy: -90.067 flat angles P-C4'-P energy: -54.024 tors. eta vs tors. theta energy: -111.075 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1485.593074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.593074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.518407 (E_RNA) where: Base-Base interactions energy: -1035.727 where: short stacking energy: -417.123 Base-Backbone interact. energy: -4.361 local terms energy: -447.430700 where: bonds (distance) C4'-P energy: -83.054 bonds (distance) P-C4' energy: -85.778 flat angles C4'-P-C4' energy: -101.323 flat angles P-C4'-P energy: -66.537 tors. eta vs tors. theta energy: -110.738 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1328.648459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.648459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.316676 (E_RNA) where: Base-Base interactions energy: -925.564 where: short stacking energy: -368.830 Base-Backbone interact. energy: -0.313 local terms energy: -415.439745 where: bonds (distance) C4'-P energy: -75.696 bonds (distance) P-C4' energy: -91.501 flat angles C4'-P-C4' energy: -93.139 flat angles P-C4'-P energy: -59.577 tors. eta vs tors. theta energy: -95.527 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: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1270.281865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.281865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.919369 (E_RNA) where: Base-Base interactions energy: -863.248 where: short stacking energy: -343.841 Base-Backbone interact. energy: -4.373 local terms energy: -412.297948 where: bonds (distance) C4'-P energy: -87.417 bonds (distance) P-C4' energy: -94.890 flat angles C4'-P-C4' energy: -92.902 flat angles P-C4'-P energy: -55.632 tors. eta vs tors. theta energy: -81.456 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: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1300.723207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.723207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.572014 (E_RNA) where: Base-Base interactions energy: -916.348 where: short stacking energy: -383.646 Base-Backbone interact. energy: -2.119 local terms energy: -385.104625 where: bonds (distance) C4'-P energy: -79.165 bonds (distance) P-C4' energy: -76.961 flat angles C4'-P-C4' energy: -95.895 flat angles P-C4'-P energy: -46.591 tors. eta vs tors. theta energy: -86.493 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1162.563315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.563315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.695460 (E_RNA) where: Base-Base interactions energy: -818.880 where: short stacking energy: -326.147 Base-Backbone interact. energy: -2.094 local terms energy: -354.722241 where: bonds (distance) C4'-P energy: -80.073 bonds (distance) P-C4' energy: -61.669 flat angles C4'-P-C4' energy: -84.205 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -87.706 Dist. restrs. and SS energy: 13.132 (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: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1173.004973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.004973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.882415 (E_RNA) where: Base-Base interactions energy: -818.798 where: short stacking energy: -301.724 Base-Backbone interact. energy: -2.218 local terms energy: -359.866536 where: bonds (distance) C4'-P energy: -72.172 bonds (distance) P-C4' energy: -89.009 flat angles C4'-P-C4' energy: -86.439 flat angles P-C4'-P energy: -43.372 tors. eta vs tors. theta energy: -68.875 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -977.965698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.965698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.782298 (E_RNA) where: Base-Base interactions energy: -665.704 where: short stacking energy: -258.608 Base-Backbone interact. energy: -3.906 local terms energy: -321.172665 where: bonds (distance) C4'-P energy: -71.872 bonds (distance) P-C4' energy: -74.076 flat angles C4'-P-C4' energy: -80.996 flat angles P-C4'-P energy: -47.138 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 12.817 (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: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1624.133644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.133644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.558767 (E_RNA) where: Base-Base interactions energy: -1127.598 where: short stacking energy: -461.512 Base-Backbone interact. energy: -0.947 local terms energy: -497.013960 where: bonds (distance) C4'-P energy: -91.863 bonds (distance) P-C4' energy: -95.210 flat angles C4'-P-C4' energy: -108.146 flat angles P-C4'-P energy: -75.673 tors. eta vs tors. theta energy: -126.121 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1550.988727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.988727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.067997 (E_RNA) where: Base-Base interactions energy: -1086.190 where: short stacking energy: -414.830 Base-Backbone interact. energy: -2.859 local terms energy: -467.018565 where: bonds (distance) C4'-P energy: -104.104 bonds (distance) P-C4' energy: -98.735 flat angles C4'-P-C4' energy: -95.367 flat angles P-C4'-P energy: -59.809 tors. eta vs tors. theta energy: -109.003 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: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1509.369445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.369445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.179663 (E_RNA) where: Base-Base interactions energy: -1066.645 where: short stacking energy: -417.653 Base-Backbone interact. energy: -3.653 local terms energy: -439.881977 where: bonds (distance) C4'-P energy: -81.294 bonds (distance) P-C4' energy: -86.660 flat angles C4'-P-C4' energy: -91.819 flat angles P-C4'-P energy: -70.233 tors. eta vs tors. theta energy: -109.876 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1463.358237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.358237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.944887 (E_RNA) where: Base-Base interactions energy: -1012.120 where: short stacking energy: -390.030 Base-Backbone interact. energy: -1.191 local terms energy: -451.633385 where: bonds (distance) C4'-P energy: -90.185 bonds (distance) P-C4' energy: -88.754 flat angles C4'-P-C4' energy: -92.172 flat angles P-C4'-P energy: -65.586 tors. eta vs tors. theta energy: -114.936 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: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1316.850910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.850910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.086885 (E_RNA) where: Base-Base interactions energy: -936.510 where: short stacking energy: -374.173 Base-Backbone interact. energy: 0.170 local terms energy: -401.746792 where: bonds (distance) C4'-P energy: -70.116 bonds (distance) P-C4' energy: -85.939 flat angles C4'-P-C4' energy: -86.352 flat angles P-C4'-P energy: -65.150 tors. eta vs tors. theta energy: -94.190 Dist. restrs. and SS energy: 21.236 (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: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1272.326141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.326141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.497071 (E_RNA) where: Base-Base interactions energy: -898.130 where: short stacking energy: -335.716 Base-Backbone interact. energy: 5.051 local terms energy: -380.418127 where: bonds (distance) C4'-P energy: -78.657 bonds (distance) P-C4' energy: -79.047 flat angles C4'-P-C4' energy: -76.168 flat angles P-C4'-P energy: -58.977 tors. eta vs tors. theta energy: -87.569 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: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1224.961245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.961245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.450905 (E_RNA) where: Base-Base interactions energy: -836.482 where: short stacking energy: -351.808 Base-Backbone interact. energy: 2.892 local terms energy: -397.861510 where: bonds (distance) C4'-P energy: -86.328 bonds (distance) P-C4' energy: -90.235 flat angles C4'-P-C4' energy: -89.578 flat angles P-C4'-P energy: -51.053 tors. eta vs tors. theta energy: -80.667 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: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1187.170151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.170151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.282582 (E_RNA) where: Base-Base interactions energy: -844.230 where: short stacking energy: -335.059 Base-Backbone interact. energy: 6.287 local terms energy: -355.338946 where: bonds (distance) C4'-P energy: -84.780 bonds (distance) P-C4' energy: -70.452 flat angles C4'-P-C4' energy: -73.336 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -80.146 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: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1140.986099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.986099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.236118 (E_RNA) where: Base-Base interactions energy: -827.651 where: short stacking energy: -318.231 Base-Backbone interact. energy: 1.421 local terms energy: -322.006433 where: bonds (distance) C4'-P energy: -56.863 bonds (distance) P-C4' energy: -67.407 flat angles C4'-P-C4' energy: -80.441 flat angles P-C4'-P energy: -48.963 tors. eta vs tors. theta energy: -68.332 Dist. restrs. and SS energy: 7.250 (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: 149 Temperature: 1.350000 Total energy: -1015.089361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.089361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.119312 (E_RNA) where: Base-Base interactions energy: -668.659 where: short stacking energy: -261.129 Base-Backbone interact. energy: 3.006 local terms energy: -361.466525 where: bonds (distance) C4'-P energy: -93.805 bonds (distance) P-C4' energy: -72.164 flat angles C4'-P-C4' energy: -75.619 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -67.710 Dist. restrs. and SS energy: 12.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1611.181759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.181759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.469146 (E_RNA) where: Base-Base interactions energy: -1124.632 where: short stacking energy: -440.568 Base-Backbone interact. energy: -3.580 local terms energy: -484.258020 where: bonds (distance) C4'-P energy: -85.093 bonds (distance) P-C4' energy: -100.771 flat angles C4'-P-C4' energy: -98.725 flat angles P-C4'-P energy: -76.881 tors. eta vs tors. theta energy: -122.787 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1526.391256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.391256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.312547 (E_RNA) where: Base-Base interactions energy: -1078.445 where: short stacking energy: -429.288 Base-Backbone interact. energy: 1.485 local terms energy: -453.352256 where: bonds (distance) C4'-P energy: -85.246 bonds (distance) P-C4' energy: -86.347 flat angles C4'-P-C4' energy: -99.954 flat angles P-C4'-P energy: -66.298 tors. eta vs tors. theta energy: -115.507 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: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1534.640308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.640308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.577185 (E_RNA) where: Base-Base interactions energy: -1074.584 where: short stacking energy: -402.578 Base-Backbone interact. energy: -2.047 local terms energy: -460.946019 where: bonds (distance) C4'-P energy: -86.848 bonds (distance) P-C4' energy: -98.203 flat angles C4'-P-C4' energy: -104.611 flat angles P-C4'-P energy: -66.362 tors. eta vs tors. theta energy: -104.922 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1501.890108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.890108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.126647 (E_RNA) where: Base-Base interactions energy: -1066.714 where: short stacking energy: -423.314 Base-Backbone interact. energy: -1.961 local terms energy: -434.451398 where: bonds (distance) C4'-P energy: -82.160 bonds (distance) P-C4' energy: -94.353 flat angles C4'-P-C4' energy: -90.838 flat angles P-C4'-P energy: -52.599 tors. eta vs tors. theta energy: -114.502 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1341.191971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.191971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.679395 (E_RNA) where: Base-Base interactions energy: -944.503 where: short stacking energy: -378.161 Base-Backbone interact. energy: -0.804 local terms energy: -408.372388 where: bonds (distance) C4'-P energy: -69.085 bonds (distance) P-C4' energy: -94.306 flat angles C4'-P-C4' energy: -88.245 flat angles P-C4'-P energy: -57.242 tors. eta vs tors. theta energy: -99.494 Dist. restrs. and SS energy: 12.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1264.777337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.777337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.551659 (E_RNA) where: Base-Base interactions energy: -873.847 where: short stacking energy: -365.809 Base-Backbone interact. energy: -2.741 local terms energy: -391.963379 where: bonds (distance) C4'-P energy: -81.486 bonds (distance) P-C4' energy: -83.088 flat angles C4'-P-C4' energy: -86.901 flat angles P-C4'-P energy: -60.612 tors. eta vs tors. theta energy: -79.875 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: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1239.351014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.351014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.509733 (E_RNA) where: Base-Base interactions energy: -874.430 where: short stacking energy: -342.409 Base-Backbone interact. energy: -1.153 local terms energy: -374.926784 where: bonds (distance) C4'-P energy: -80.416 bonds (distance) P-C4' energy: -66.456 flat angles C4'-P-C4' energy: -87.742 flat angles P-C4'-P energy: -49.563 tors. eta vs tors. theta energy: -90.749 Dist. restrs. and SS energy: 11.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1137.193402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.193402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.018732 (E_RNA) where: Base-Base interactions energy: -795.142 where: short stacking energy: -326.626 Base-Backbone interact. energy: 2.200 local terms energy: -348.076232 where: bonds (distance) C4'-P energy: -73.266 bonds (distance) P-C4' energy: -69.725 flat angles C4'-P-C4' energy: -82.470 flat angles P-C4'-P energy: -47.663 tors. eta vs tors. theta energy: -74.951 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: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1115.979567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.979567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.388597 (E_RNA) where: Base-Base interactions energy: -801.118 where: short stacking energy: -305.643 Base-Backbone interact. energy: 3.465 local terms energy: -323.735857 where: bonds (distance) C4'-P energy: -73.278 bonds (distance) P-C4' energy: -81.440 flat angles C4'-P-C4' energy: -63.984 flat angles P-C4'-P energy: -47.204 tors. eta vs tors. theta energy: -57.830 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1014.468509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.468509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.284897 (E_RNA) where: Base-Base interactions energy: -680.594 where: short stacking energy: -275.885 Base-Backbone interact. energy: -1.764 local terms energy: -339.927369 where: bonds (distance) C4'-P energy: -80.959 bonds (distance) P-C4' energy: -84.169 flat angles C4'-P-C4' energy: -70.981 flat angles P-C4'-P energy: -45.763 tors. eta vs tors. theta energy: -58.055 Dist. restrs. and SS energy: 7.816 (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: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1603.973146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.973146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.980691 (E_RNA) where: Base-Base interactions energy: -1141.707 where: short stacking energy: -444.183 Base-Backbone interact. energy: -0.807 local terms energy: -463.466864 where: bonds (distance) C4'-P energy: -82.478 bonds (distance) P-C4' energy: -99.563 flat angles C4'-P-C4' energy: -102.802 flat angles P-C4'-P energy: -51.173 tors. eta vs tors. theta energy: -127.451 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1542.529487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.529487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.352646 (E_RNA) where: Base-Base interactions energy: -1092.860 where: short stacking energy: -419.687 Base-Backbone interact. energy: -2.427 local terms energy: -451.065868 where: bonds (distance) C4'-P energy: -85.809 bonds (distance) P-C4' energy: -97.226 flat angles C4'-P-C4' energy: -96.836 flat angles P-C4'-P energy: -63.485 tors. eta vs tors. theta energy: -107.709 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1512.855967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.855967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.772736 (E_RNA) where: Base-Base interactions energy: -1060.013 where: short stacking energy: -424.267 Base-Backbone interact. energy: -2.781 local terms energy: -453.978614 where: bonds (distance) C4'-P energy: -88.070 bonds (distance) P-C4' energy: -91.105 flat angles C4'-P-C4' energy: -91.006 flat angles P-C4'-P energy: -64.451 tors. eta vs tors. theta energy: -119.347 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: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1466.125549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.125549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.072511 (E_RNA) where: Base-Base interactions energy: -1039.122 where: short stacking energy: -393.616 Base-Backbone interact. energy: -2.036 local terms energy: -425.914932 where: bonds (distance) C4'-P energy: -68.161 bonds (distance) P-C4' energy: -76.223 flat angles C4'-P-C4' energy: -97.875 flat angles P-C4'-P energy: -68.954 tors. eta vs tors. theta energy: -114.702 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1329.992245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.992245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.949152 (E_RNA) where: Base-Base interactions energy: -947.556 where: short stacking energy: -393.054 Base-Backbone interact. energy: 1.163 local terms energy: -397.555985 where: bonds (distance) C4'-P energy: -75.860 bonds (distance) P-C4' energy: -71.498 flat angles C4'-P-C4' energy: -83.980 flat angles P-C4'-P energy: -58.072 tors. eta vs tors. theta energy: -108.146 Dist. restrs. and SS energy: 13.957 (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: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1308.786431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.786431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.993948 (E_RNA) where: Base-Base interactions energy: -907.538 where: short stacking energy: -348.487 Base-Backbone interact. energy: 0.902 local terms energy: -404.358882 where: bonds (distance) C4'-P energy: -78.931 bonds (distance) P-C4' energy: -90.045 flat angles C4'-P-C4' energy: -84.838 flat angles P-C4'-P energy: -58.859 tors. eta vs tors. theta energy: -91.686 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: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1247.766535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.766535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.696854 (E_RNA) where: Base-Base interactions energy: -870.897 where: short stacking energy: -352.998 Base-Backbone interact. energy: -2.468 local terms energy: -383.332120 where: bonds (distance) C4'-P energy: -76.954 bonds (distance) P-C4' energy: -79.530 flat angles C4'-P-C4' energy: -88.932 flat angles P-C4'-P energy: -49.897 tors. eta vs tors. theta energy: -88.019 Dist. restrs. and SS energy: 8.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1177.625832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.625832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.238325 (E_RNA) where: Base-Base interactions energy: -834.095 where: short stacking energy: -341.401 Base-Backbone interact. energy: -0.062 local terms energy: -349.081773 where: bonds (distance) C4'-P energy: -74.143 bonds (distance) P-C4' energy: -66.758 flat angles C4'-P-C4' energy: -74.651 flat angles P-C4'-P energy: -49.939 tors. eta vs tors. theta energy: -83.591 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: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1095.759832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.759832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.422688 (E_RNA) where: Base-Base interactions energy: -752.135 where: short stacking energy: -311.017 Base-Backbone interact. energy: -1.215 local terms energy: -352.073008 where: bonds (distance) C4'-P energy: -75.032 bonds (distance) P-C4' energy: -72.840 flat angles C4'-P-C4' energy: -80.996 flat angles P-C4'-P energy: -55.517 tors. eta vs tors. theta energy: -67.688 Dist. restrs. and SS energy: 9.663 (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: 151 Temperature: 1.350000 Total energy: -1017.127004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.127004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.101161 (E_RNA) where: Base-Base interactions energy: -709.843 where: short stacking energy: -276.893 Base-Backbone interact. energy: 0.896 local terms energy: -317.153400 where: bonds (distance) C4'-P energy: -61.699 bonds (distance) P-C4' energy: -68.085 flat angles C4'-P-C4' energy: -89.613 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -57.157 Dist. restrs. and SS energy: 8.974 (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: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1605.348463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.348463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.510629 (E_RNA) where: Base-Base interactions energy: -1138.073 where: short stacking energy: -452.528 Base-Backbone interact. energy: 1.043 local terms energy: -471.480527 where: bonds (distance) C4'-P energy: -80.587 bonds (distance) P-C4' energy: -96.103 flat angles C4'-P-C4' energy: -106.335 flat angles P-C4'-P energy: -61.535 tors. eta vs tors. theta energy: -126.921 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1539.698000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.698000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.890229 (E_RNA) where: Base-Base interactions energy: -1067.114 where: short stacking energy: -412.272 Base-Backbone interact. energy: -3.806 local terms energy: -471.970585 where: bonds (distance) C4'-P energy: -96.808 bonds (distance) P-C4' energy: -89.884 flat angles C4'-P-C4' energy: -100.138 flat angles P-C4'-P energy: -70.811 tors. eta vs tors. theta energy: -114.329 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1498.627871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.627871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.054095 (E_RNA) where: Base-Base interactions energy: -1047.155 where: short stacking energy: -410.010 Base-Backbone interact. energy: -3.138 local terms energy: -451.760706 where: bonds (distance) C4'-P energy: -96.026 bonds (distance) P-C4' energy: -88.188 flat angles C4'-P-C4' energy: -102.615 flat angles P-C4'-P energy: -59.760 tors. eta vs tors. theta energy: -105.172 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: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1485.734504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.734504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.514222 (E_RNA) where: Base-Base interactions energy: -1058.342 where: short stacking energy: -397.381 Base-Backbone interact. energy: -0.821 local terms energy: -427.350802 where: bonds (distance) C4'-P energy: -79.260 bonds (distance) P-C4' energy: -92.458 flat angles C4'-P-C4' energy: -92.163 flat angles P-C4'-P energy: -58.700 tors. eta vs tors. theta energy: -104.769 Dist. restrs. and SS energy: 0.780 (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: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1348.764112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.764112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.707587 (E_RNA) where: Base-Base interactions energy: -962.582 where: short stacking energy: -371.854 Base-Backbone interact. energy: -1.615 local terms energy: -385.510532 where: bonds (distance) C4'-P energy: -74.181 bonds (distance) P-C4' energy: -78.813 flat angles C4'-P-C4' energy: -88.033 flat angles P-C4'-P energy: -54.342 tors. eta vs tors. theta energy: -90.142 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1293.365076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.365076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.393893 (E_RNA) where: Base-Base interactions energy: -913.689 where: short stacking energy: -361.756 Base-Backbone interact. energy: -1.699 local terms energy: -394.005259 where: bonds (distance) C4'-P energy: -87.046 bonds (distance) P-C4' energy: -81.988 flat angles C4'-P-C4' energy: -83.017 flat angles P-C4'-P energy: -50.773 tors. eta vs tors. theta energy: -91.181 Dist. restrs. and SS energy: 16.029 (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: 152 Temperature: 1.200000 Total energy: -1156.933019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.933019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.214026 (E_RNA) where: Base-Base interactions energy: -798.822 where: short stacking energy: -306.262 Base-Backbone interact. energy: 1.254 local terms energy: -365.645734 where: bonds (distance) C4'-P energy: -80.816 bonds (distance) P-C4' energy: -72.371 flat angles C4'-P-C4' energy: -90.390 flat angles P-C4'-P energy: -54.347 tors. eta vs tors. theta energy: -67.722 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: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1164.337010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.337010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.445422 (E_RNA) where: Base-Base interactions energy: -826.671 where: short stacking energy: -345.335 Base-Backbone interact. energy: -3.027 local terms energy: -343.747461 where: bonds (distance) C4'-P energy: -57.055 bonds (distance) P-C4' energy: -74.389 flat angles C4'-P-C4' energy: -88.789 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -78.810 Dist. restrs. and SS energy: 9.108 (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: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1089.746902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.746902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.035710 (E_RNA) where: Base-Base interactions energy: -749.574 where: short stacking energy: -284.192 Base-Backbone interact. energy: 1.711 local terms energy: -349.173521 where: bonds (distance) C4'-P energy: -72.630 bonds (distance) P-C4' energy: -69.545 flat angles C4'-P-C4' energy: -80.139 flat angles P-C4'-P energy: -51.432 tors. eta vs tors. theta energy: -75.429 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1063.335144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.335144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.447768 (E_RNA) where: Base-Base interactions energy: -765.883 where: short stacking energy: -303.444 Base-Backbone interact. energy: -1.414 local terms energy: -305.150544 where: bonds (distance) C4'-P energy: -56.742 bonds (distance) P-C4' energy: -70.931 flat angles C4'-P-C4' energy: -72.141 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -68.784 Dist. restrs. and SS energy: 9.113 (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: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1590.170685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.170685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.185728 (E_RNA) where: Base-Base interactions energy: -1094.367 where: short stacking energy: -429.234 Base-Backbone interact. energy: -1.161 local terms energy: -496.657232 where: bonds (distance) C4'-P energy: -93.968 bonds (distance) P-C4' energy: -106.069 flat angles C4'-P-C4' energy: -102.644 flat angles P-C4'-P energy: -66.212 tors. eta vs tors. theta energy: -127.765 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: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1543.356457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.356457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.429765 (E_RNA) where: Base-Base interactions energy: -1071.564 where: short stacking energy: -407.981 Base-Backbone interact. energy: -2.131 local terms energy: -472.734076 where: bonds (distance) C4'-P energy: -85.574 bonds (distance) P-C4' energy: -97.600 flat angles C4'-P-C4' energy: -108.197 flat angles P-C4'-P energy: -60.482 tors. eta vs tors. theta energy: -120.881 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: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1515.031438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.031438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.165086 (E_RNA) where: Base-Base interactions energy: -1065.257 where: short stacking energy: -413.408 Base-Backbone interact. energy: -0.781 local terms energy: -453.126558 where: bonds (distance) C4'-P energy: -83.283 bonds (distance) P-C4' energy: -92.597 flat angles C4'-P-C4' energy: -99.681 flat angles P-C4'-P energy: -70.493 tors. eta vs tors. theta energy: -107.072 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1476.671283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.671283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.643075 (E_RNA) where: Base-Base interactions energy: -1051.547 where: short stacking energy: -396.495 Base-Backbone interact. energy: 0.817 local terms energy: -426.913552 where: bonds (distance) C4'-P energy: -92.784 bonds (distance) P-C4' energy: -90.123 flat angles C4'-P-C4' energy: -90.320 flat angles P-C4'-P energy: -44.789 tors. eta vs tors. theta energy: -108.898 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1341.006496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.006496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.097623 (E_RNA) where: Base-Base interactions energy: -935.044 where: short stacking energy: -376.376 Base-Backbone interact. energy: -4.837 local terms energy: -403.217008 where: bonds (distance) C4'-P energy: -81.399 bonds (distance) P-C4' energy: -76.962 flat angles C4'-P-C4' energy: -91.446 flat angles P-C4'-P energy: -61.692 tors. eta vs tors. theta energy: -91.717 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1278.136505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.136505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.426292 (E_RNA) where: Base-Base interactions energy: -884.599 where: short stacking energy: -362.056 Base-Backbone interact. energy: 0.846 local terms energy: -410.673361 where: bonds (distance) C4'-P energy: -89.695 bonds (distance) P-C4' energy: -77.198 flat angles C4'-P-C4' energy: -96.280 flat angles P-C4'-P energy: -59.045 tors. eta vs tors. theta energy: -88.456 Dist. restrs. and SS energy: 16.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1161.454668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.454668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.698960 (E_RNA) where: Base-Base interactions energy: -788.112 where: short stacking energy: -327.437 Base-Backbone interact. energy: 5.324 local terms energy: -386.910760 where: bonds (distance) C4'-P energy: -71.842 bonds (distance) P-C4' energy: -88.372 flat angles C4'-P-C4' energy: -88.451 flat angles P-C4'-P energy: -52.956 tors. eta vs tors. theta energy: -85.290 Dist. restrs. and SS energy: 8.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1215.094620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.094620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.849622 (E_RNA) where: Base-Base interactions energy: -838.794 where: short stacking energy: -335.041 Base-Backbone interact. energy: -3.178 local terms energy: -380.878004 where: bonds (distance) C4'-P energy: -74.770 bonds (distance) P-C4' energy: -79.275 flat angles C4'-P-C4' energy: -82.166 flat angles P-C4'-P energy: -60.948 tors. eta vs tors. theta energy: -83.719 Dist. restrs. and SS energy: 7.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1059.246815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.246815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.452902 (E_RNA) where: Base-Base interactions energy: -728.445 where: short stacking energy: -297.434 Base-Backbone interact. energy: -1.541 local terms energy: -335.466728 where: bonds (distance) C4'-P energy: -77.584 bonds (distance) P-C4' energy: -74.509 flat angles C4'-P-C4' energy: -72.701 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -66.579 Dist. restrs. and SS energy: 6.206 (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: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1064.623936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.623936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.647631 (E_RNA) where: Base-Base interactions energy: -734.679 where: short stacking energy: -287.246 Base-Backbone interact. energy: -0.181 local terms energy: -332.787659 where: bonds (distance) C4'-P energy: -80.805 bonds (distance) P-C4' energy: -75.879 flat angles C4'-P-C4' energy: -65.248 flat angles P-C4'-P energy: -49.673 tors. eta vs tors. theta energy: -61.183 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: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1628.409641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.409641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.060876 (E_RNA) where: Base-Base interactions energy: -1128.402 where: short stacking energy: -452.810 Base-Backbone interact. energy: -2.588 local terms energy: -499.071000 where: bonds (distance) C4'-P energy: -88.304 bonds (distance) P-C4' energy: -96.434 flat angles C4'-P-C4' energy: -112.665 flat angles P-C4'-P energy: -67.694 tors. eta vs tors. theta energy: -133.974 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: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1539.762093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.762093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.633556 (E_RNA) where: Base-Base interactions energy: -1089.960 where: short stacking energy: -424.745 Base-Backbone interact. energy: 0.305 local terms energy: -454.978791 where: bonds (distance) C4'-P energy: -86.543 bonds (distance) P-C4' energy: -86.485 flat angles C4'-P-C4' energy: -102.384 flat angles P-C4'-P energy: -60.405 tors. eta vs tors. theta energy: -119.162 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1506.606175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.606175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.390216 (E_RNA) where: Base-Base interactions energy: -1062.954 where: short stacking energy: -414.377 Base-Backbone interact. energy: -1.263 local terms energy: -443.173408 where: bonds (distance) C4'-P energy: -87.441 bonds (distance) P-C4' energy: -94.863 flat angles C4'-P-C4' energy: -88.012 flat angles P-C4'-P energy: -58.374 tors. eta vs tors. theta energy: -114.484 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1487.357142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.357142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.342706 (E_RNA) where: Base-Base interactions energy: -1046.303 where: short stacking energy: -415.890 Base-Backbone interact. energy: -2.761 local terms energy: -442.279125 where: bonds (distance) C4'-P energy: -84.482 bonds (distance) P-C4' energy: -79.097 flat angles C4'-P-C4' energy: -98.745 flat angles P-C4'-P energy: -65.340 tors. eta vs tors. theta energy: -114.614 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1360.921156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.921156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.057495 (E_RNA) where: Base-Base interactions energy: -961.106 where: short stacking energy: -395.522 Base-Backbone interact. energy: -0.567 local terms energy: -400.384635 where: bonds (distance) C4'-P energy: -69.347 bonds (distance) P-C4' energy: -89.357 flat angles C4'-P-C4' energy: -93.798 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -101.694 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: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1313.344137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.344137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.057977 (E_RNA) where: Base-Base interactions energy: -928.023 where: short stacking energy: -357.583 Base-Backbone interact. energy: -0.824 local terms energy: -398.210509 where: bonds (distance) C4'-P energy: -74.506 bonds (distance) P-C4' energy: -92.710 flat angles C4'-P-C4' energy: -89.281 flat angles P-C4'-P energy: -48.426 tors. eta vs tors. theta energy: -93.287 Dist. restrs. and SS energy: 13.714 (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: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1227.607105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.607105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.544812 (E_RNA) where: Base-Base interactions energy: -850.449 where: short stacking energy: -347.699 Base-Backbone interact. energy: -0.808 local terms energy: -385.287627 where: bonds (distance) C4'-P energy: -60.092 bonds (distance) P-C4' energy: -84.745 flat angles C4'-P-C4' energy: -95.588 flat angles P-C4'-P energy: -56.452 tors. eta vs tors. theta energy: -88.410 Dist. restrs. and SS energy: 8.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1099.910128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.910128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.641797 (E_RNA) where: Base-Base interactions energy: -753.690 where: short stacking energy: -298.324 Base-Backbone interact. energy: -1.810 local terms energy: -349.141743 where: bonds (distance) C4'-P energy: -69.373 bonds (distance) P-C4' energy: -79.192 flat angles C4'-P-C4' energy: -92.033 flat angles P-C4'-P energy: -47.985 tors. eta vs tors. theta energy: -60.559 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1121.624762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.624762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.489334 (E_RNA) where: Base-Base interactions energy: -766.064 where: short stacking energy: -301.432 Base-Backbone interact. energy: -1.266 local terms energy: -357.158795 where: bonds (distance) C4'-P energy: -77.756 bonds (distance) P-C4' energy: -78.729 flat angles C4'-P-C4' energy: -84.933 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -69.373 Dist. restrs. and SS energy: 2.865 (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: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1044.454965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.454965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.479917 (E_RNA) where: Base-Base interactions energy: -723.811 where: short stacking energy: -298.279 Base-Backbone interact. energy: -2.262 local terms energy: -327.407206 where: bonds (distance) C4'-P energy: -89.875 bonds (distance) P-C4' energy: -58.918 flat angles C4'-P-C4' energy: -64.781 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -70.078 Dist. restrs. and SS energy: 9.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1619.498511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.498511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.643015 (E_RNA) where: Base-Base interactions energy: -1135.790 where: short stacking energy: -452.779 Base-Backbone interact. energy: -3.946 local terms energy: -481.906992 where: bonds (distance) C4'-P energy: -92.648 bonds (distance) P-C4' energy: -92.591 flat angles C4'-P-C4' energy: -109.597 flat angles P-C4'-P energy: -56.298 tors. eta vs tors. theta energy: -130.774 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1567.802138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.802138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.736025 (E_RNA) where: Base-Base interactions energy: -1119.937 where: short stacking energy: -431.777 Base-Backbone interact. energy: -2.893 local terms energy: -445.906089 where: bonds (distance) C4'-P energy: -87.333 bonds (distance) P-C4' energy: -87.510 flat angles C4'-P-C4' energy: -90.929 flat angles P-C4'-P energy: -59.727 tors. eta vs tors. theta energy: -120.408 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1514.049926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.049926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.947743 (E_RNA) where: Base-Base interactions energy: -1090.486 where: short stacking energy: -422.458 Base-Backbone interact. energy: 0.687 local terms energy: -427.148120 where: bonds (distance) C4'-P energy: -68.871 bonds (distance) P-C4' energy: -92.218 flat angles C4'-P-C4' energy: -94.229 flat angles P-C4'-P energy: -56.792 tors. eta vs tors. theta energy: -115.039 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1454.072918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.072918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.803944 (E_RNA) where: Base-Base interactions energy: -1025.100 where: short stacking energy: -384.783 Base-Backbone interact. energy: -2.365 local terms energy: -431.339361 where: bonds (distance) C4'-P energy: -79.367 bonds (distance) P-C4' energy: -96.589 flat angles C4'-P-C4' energy: -96.887 flat angles P-C4'-P energy: -68.246 tors. eta vs tors. theta energy: -90.251 Dist. restrs. and SS energy: 4.731 (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: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1320.183455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.183455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.830578 (E_RNA) where: Base-Base interactions energy: -919.478 where: short stacking energy: -359.026 Base-Backbone interact. energy: 4.105 local terms energy: -406.457488 where: bonds (distance) C4'-P energy: -67.315 bonds (distance) P-C4' energy: -94.323 flat angles C4'-P-C4' energy: -89.313 flat angles P-C4'-P energy: -64.785 tors. eta vs tors. theta energy: -90.721 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1316.531934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.531934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.241706 (E_RNA) where: Base-Base interactions energy: -921.996 where: short stacking energy: -385.512 Base-Backbone interact. energy: -1.439 local terms energy: -409.806973 where: bonds (distance) C4'-P energy: -80.157 bonds (distance) P-C4' energy: -75.363 flat angles C4'-P-C4' energy: -90.532 flat angles P-C4'-P energy: -60.827 tors. eta vs tors. theta energy: -102.928 Dist. restrs. and SS energy: 16.710 (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: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1229.786471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.786471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.243595 (E_RNA) where: Base-Base interactions energy: -885.747 where: short stacking energy: -351.194 Base-Backbone interact. energy: 1.949 local terms energy: -361.445829 where: bonds (distance) C4'-P energy: -69.007 bonds (distance) P-C4' energy: -72.206 flat angles C4'-P-C4' energy: -94.291 flat angles P-C4'-P energy: -44.125 tors. eta vs tors. theta energy: -81.816 Dist. restrs. and SS energy: 15.457 (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: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1105.780792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.780792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.263750 (E_RNA) where: Base-Base interactions energy: -762.377 where: short stacking energy: -308.802 Base-Backbone interact. energy: -1.650 local terms energy: -349.236275 where: bonds (distance) C4'-P energy: -75.046 bonds (distance) P-C4' energy: -72.018 flat angles C4'-P-C4' energy: -88.365 flat angles P-C4'-P energy: -40.748 tors. eta vs tors. theta energy: -73.059 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1117.975615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.975615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.775914 (E_RNA) where: Base-Base interactions energy: -773.005 where: short stacking energy: -275.273 Base-Backbone interact. energy: -0.388 local terms energy: -349.382446 where: bonds (distance) C4'-P energy: -86.964 bonds (distance) P-C4' energy: -89.595 flat angles C4'-P-C4' energy: -75.372 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -55.336 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: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1072.110587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.110587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.035121 (E_RNA) where: Base-Base interactions energy: -760.691 where: short stacking energy: -295.254 Base-Backbone interact. energy: -1.786 local terms energy: -313.558042 where: bonds (distance) C4'-P energy: -60.533 bonds (distance) P-C4' energy: -72.061 flat angles C4'-P-C4' energy: -75.950 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -63.171 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: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1634.652703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.652703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.044933 (E_RNA) where: Base-Base interactions energy: -1144.243 where: short stacking energy: -456.222 Base-Backbone interact. energy: -2.291 local terms energy: -490.510208 where: bonds (distance) C4'-P energy: -95.603 bonds (distance) P-C4' energy: -96.191 flat angles C4'-P-C4' energy: -110.125 flat angles P-C4'-P energy: -64.168 tors. eta vs tors. theta energy: -124.422 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1553.223898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.223898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.351802 (E_RNA) where: Base-Base interactions energy: -1068.332 where: short stacking energy: -414.739 Base-Backbone interact. energy: -3.009 local terms energy: -483.010825 where: bonds (distance) C4'-P energy: -89.532 bonds (distance) P-C4' energy: -90.481 flat angles C4'-P-C4' energy: -99.300 flat angles P-C4'-P energy: -78.375 tors. eta vs tors. theta energy: -125.323 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1513.336649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.336649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.567580 (E_RNA) where: Base-Base interactions energy: -1065.370 where: short stacking energy: -416.757 Base-Backbone interact. energy: -2.772 local terms energy: -447.425690 where: bonds (distance) C4'-P energy: -77.811 bonds (distance) P-C4' energy: -90.523 flat angles C4'-P-C4' energy: -95.730 flat angles P-C4'-P energy: -60.766 tors. eta vs tors. theta energy: -122.596 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1441.430066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.430066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.509016 (E_RNA) where: Base-Base interactions energy: -1012.230 where: short stacking energy: -386.048 Base-Backbone interact. energy: 0.647 local terms energy: -433.925692 where: bonds (distance) C4'-P energy: -86.386 bonds (distance) P-C4' energy: -93.285 flat angles C4'-P-C4' energy: -98.296 flat angles P-C4'-P energy: -59.836 tors. eta vs tors. theta energy: -96.123 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: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1335.775528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.775528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.929394 (E_RNA) where: Base-Base interactions energy: -925.270 where: short stacking energy: -367.213 Base-Backbone interact. energy: 4.398 local terms energy: -416.057548 where: bonds (distance) C4'-P energy: -88.389 bonds (distance) P-C4' energy: -89.454 flat angles C4'-P-C4' energy: -87.026 flat angles P-C4'-P energy: -54.623 tors. eta vs tors. theta energy: -96.565 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: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1314.682275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.682275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.464406 (E_RNA) where: Base-Base interactions energy: -948.621 where: short stacking energy: -363.728 Base-Backbone interact. energy: 3.390 local terms energy: -386.233877 where: bonds (distance) C4'-P energy: -74.128 bonds (distance) P-C4' energy: -80.093 flat angles C4'-P-C4' energy: -90.226 flat angles P-C4'-P energy: -54.350 tors. eta vs tors. theta energy: -87.438 Dist. restrs. and SS energy: 16.782 (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: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1238.051507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.051507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.786225 (E_RNA) where: Base-Base interactions energy: -858.707 where: short stacking energy: -344.949 Base-Backbone interact. energy: -2.393 local terms energy: -389.685697 where: bonds (distance) C4'-P energy: -82.583 bonds (distance) P-C4' energy: -93.003 flat angles C4'-P-C4' energy: -79.973 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -86.291 Dist. restrs. and SS energy: 12.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1096.652199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.652199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.686937 (E_RNA) where: Base-Base interactions energy: -752.286 where: short stacking energy: -321.203 Base-Backbone interact. energy: -2.952 local terms energy: -354.448221 where: bonds (distance) C4'-P energy: -85.787 bonds (distance) P-C4' energy: -76.147 flat angles C4'-P-C4' energy: -72.560 flat angles P-C4'-P energy: -46.818 tors. eta vs tors. theta energy: -73.136 Dist. restrs. and SS energy: 13.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1119.516452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.516452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.112869 (E_RNA) where: Base-Base interactions energy: -789.113 where: short stacking energy: -297.694 Base-Backbone interact. energy: -4.813 local terms energy: -337.187608 where: bonds (distance) C4'-P energy: -83.555 bonds (distance) P-C4' energy: -66.436 flat angles C4'-P-C4' energy: -77.439 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -73.598 Dist. restrs. and SS energy: 11.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1047.058415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.058415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.957514 (E_RNA) where: Base-Base interactions energy: -739.063 where: short stacking energy: -273.679 Base-Backbone interact. energy: -0.614 local terms energy: -312.280358 where: bonds (distance) C4'-P energy: -66.448 bonds (distance) P-C4' energy: -73.881 flat angles C4'-P-C4' energy: -73.461 flat angles P-C4'-P energy: -42.678 tors. eta vs tors. theta energy: -55.813 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1588.037978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.037978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.489959 (E_RNA) where: Base-Base interactions energy: -1092.751 where: short stacking energy: -424.878 Base-Backbone interact. energy: -4.754 local terms energy: -492.984861 where: bonds (distance) C4'-P energy: -96.166 bonds (distance) P-C4' energy: -92.395 flat angles C4'-P-C4' energy: -111.125 flat angles P-C4'-P energy: -62.237 tors. eta vs tors. theta energy: -131.062 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1559.089555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.089555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.154792 (E_RNA) where: Base-Base interactions energy: -1073.046 where: short stacking energy: -443.883 Base-Backbone interact. energy: 1.329 local terms energy: -488.437984 where: bonds (distance) C4'-P energy: -93.288 bonds (distance) P-C4' energy: -101.899 flat angles C4'-P-C4' energy: -107.888 flat angles P-C4'-P energy: -60.822 tors. eta vs tors. theta energy: -124.541 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: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1531.188048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.188048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.253609 (E_RNA) where: Base-Base interactions energy: -1067.216 where: short stacking energy: -420.743 Base-Backbone interact. energy: -3.293 local terms energy: -462.745267 where: bonds (distance) C4'-P energy: -89.382 bonds (distance) P-C4' energy: -92.846 flat angles C4'-P-C4' energy: -91.751 flat angles P-C4'-P energy: -72.810 tors. eta vs tors. theta energy: -115.956 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1453.653763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.653763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.928198 (E_RNA) where: Base-Base interactions energy: -1034.669 where: short stacking energy: -419.911 Base-Backbone interact. energy: 0.030 local terms energy: -422.289072 where: bonds (distance) C4'-P energy: -72.175 bonds (distance) P-C4' energy: -86.381 flat angles C4'-P-C4' energy: -99.547 flat angles P-C4'-P energy: -55.863 tors. eta vs tors. theta energy: -108.323 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: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1357.308311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.308311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.357245 (E_RNA) where: Base-Base interactions energy: -960.305 where: short stacking energy: -372.189 Base-Backbone interact. energy: 1.759 local terms energy: -399.811643 where: bonds (distance) C4'-P energy: -70.455 bonds (distance) P-C4' energy: -87.121 flat angles C4'-P-C4' energy: -87.361 flat angles P-C4'-P energy: -59.523 tors. eta vs tors. theta energy: -95.352 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. 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: -1297.520901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.520901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.814851 (E_RNA) where: Base-Base interactions energy: -921.461 where: short stacking energy: -375.230 Base-Backbone interact. energy: 4.067 local terms energy: -391.420705 where: bonds (distance) C4'-P energy: -75.049 bonds (distance) P-C4' energy: -76.414 flat angles C4'-P-C4' energy: -81.527 flat angles P-C4'-P energy: -57.325 tors. eta vs tors. theta energy: -101.106 Dist. restrs. and SS energy: 11.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1243.658579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.658579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.730890 (E_RNA) where: Base-Base interactions energy: -885.950 where: short stacking energy: -357.785 Base-Backbone interact. energy: 0.891 local terms energy: -379.672471 where: bonds (distance) C4'-P energy: -76.041 bonds (distance) P-C4' energy: -88.835 flat angles C4'-P-C4' energy: -81.710 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -100.086 Dist. restrs. and SS energy: 21.072 (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: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1167.356047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.356047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.259873 (E_RNA) where: Base-Base interactions energy: -801.466 where: short stacking energy: -324.604 Base-Backbone interact. energy: 2.806 local terms energy: -373.599515 where: bonds (distance) C4'-P energy: -88.814 bonds (distance) P-C4' energy: -77.497 flat angles C4'-P-C4' energy: -82.290 flat angles P-C4'-P energy: -52.558 tors. eta vs tors. theta energy: -72.440 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: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1000.790372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.790372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.710698 (E_RNA) where: Base-Base interactions energy: -703.067 where: short stacking energy: -289.519 Base-Backbone interact. energy: -1.285 local terms energy: -308.358236 where: bonds (distance) C4'-P energy: -73.536 bonds (distance) P-C4' energy: -79.482 flat angles C4'-P-C4' energy: -72.587 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -54.952 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: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1052.048212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.048212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.010667 (E_RNA) where: Base-Base interactions energy: -746.192 where: short stacking energy: -285.234 Base-Backbone interact. energy: 1.073 local terms energy: -315.891244 where: bonds (distance) C4'-P energy: -64.093 bonds (distance) P-C4' energy: -85.008 flat angles C4'-P-C4' energy: -76.099 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 8.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1586.084512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.084512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.667958 (E_RNA) where: Base-Base interactions energy: -1109.421 where: short stacking energy: -418.919 Base-Backbone interact. energy: 1.021 local terms energy: -481.267859 where: bonds (distance) C4'-P energy: -90.142 bonds (distance) P-C4' energy: -97.059 flat angles C4'-P-C4' energy: -102.527 flat angles P-C4'-P energy: -71.369 tors. eta vs tors. theta energy: -120.171 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1561.116959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.116959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.043721 (E_RNA) where: Base-Base interactions energy: -1095.751 where: short stacking energy: -420.667 Base-Backbone interact. energy: -0.354 local terms energy: -465.938654 where: bonds (distance) C4'-P energy: -90.387 bonds (distance) P-C4' energy: -86.798 flat angles C4'-P-C4' energy: -101.731 flat angles P-C4'-P energy: -66.405 tors. eta vs tors. theta energy: -120.618 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1528.490727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.490727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.281933 (E_RNA) where: Base-Base interactions energy: -1073.868 where: short stacking energy: -422.241 Base-Backbone interact. energy: 0.577 local terms energy: -458.990936 where: bonds (distance) C4'-P energy: -86.475 bonds (distance) P-C4' energy: -87.962 flat angles C4'-P-C4' energy: -99.601 flat angles P-C4'-P energy: -68.329 tors. eta vs tors. theta energy: -116.624 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1458.037931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.037931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.198172 (E_RNA) where: Base-Base interactions energy: -1033.853 where: short stacking energy: -412.943 Base-Backbone interact. energy: 0.666 local terms energy: -430.011266 where: bonds (distance) C4'-P energy: -87.654 bonds (distance) P-C4' energy: -83.089 flat angles C4'-P-C4' energy: -101.507 flat angles P-C4'-P energy: -57.849 tors. eta vs tors. theta energy: -99.913 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1347.403491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.403491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.481169 (E_RNA) where: Base-Base interactions energy: -943.704 where: short stacking energy: -360.318 Base-Backbone interact. energy: -1.961 local terms energy: -402.815818 where: bonds (distance) C4'-P energy: -78.619 bonds (distance) P-C4' energy: -83.292 flat angles C4'-P-C4' energy: -94.524 flat angles P-C4'-P energy: -54.865 tors. eta vs tors. theta energy: -91.516 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1271.629744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.629744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.070156 (E_RNA) where: Base-Base interactions energy: -903.421 where: short stacking energy: -368.831 Base-Backbone interact. energy: -2.964 local terms energy: -383.685530 where: bonds (distance) C4'-P energy: -64.062 bonds (distance) P-C4' energy: -79.751 flat angles C4'-P-C4' energy: -71.483 flat angles P-C4'-P energy: -65.395 tors. eta vs tors. theta energy: -102.995 Dist. restrs. and SS energy: 18.440 (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: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1252.747896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.747896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.801965 (E_RNA) where: Base-Base interactions energy: -875.135 where: short stacking energy: -336.793 Base-Backbone interact. energy: 3.791 local terms energy: -386.457786 where: bonds (distance) C4'-P energy: -77.071 bonds (distance) P-C4' energy: -85.555 flat angles C4'-P-C4' energy: -80.673 flat angles P-C4'-P energy: -57.304 tors. eta vs tors. theta energy: -85.856 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: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1132.529409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.529409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.949179 (E_RNA) where: Base-Base interactions energy: -785.612 where: short stacking energy: -301.236 Base-Backbone interact. energy: 8.783 local terms energy: -360.119810 where: bonds (distance) C4'-P energy: -61.077 bonds (distance) P-C4' energy: -85.585 flat angles C4'-P-C4' energy: -93.370 flat angles P-C4'-P energy: -52.906 tors. eta vs tors. theta energy: -67.182 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: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1102.099609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.099609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.959969 (E_RNA) where: Base-Base interactions energy: -766.952 where: short stacking energy: -294.109 Base-Backbone interact. energy: 0.607 local terms energy: -344.614839 where: bonds (distance) C4'-P energy: -66.844 bonds (distance) P-C4' energy: -79.183 flat angles C4'-P-C4' energy: -66.624 flat angles P-C4'-P energy: -57.779 tors. eta vs tors. theta energy: -74.185 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1000.309550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.309550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.918976 (E_RNA) where: Base-Base interactions energy: -660.389 where: short stacking energy: -251.490 Base-Backbone interact. energy: -0.176 local terms energy: -352.353942 where: bonds (distance) C4'-P energy: -85.690 bonds (distance) P-C4' energy: -84.405 flat angles C4'-P-C4' energy: -67.432 flat angles P-C4'-P energy: -46.807 tors. eta vs tors. theta energy: -68.020 Dist. restrs. and SS energy: 12.609 (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: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1582.479862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.479862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.036984 (E_RNA) where: Base-Base interactions energy: -1074.820 where: short stacking energy: -422.721 Base-Backbone interact. energy: -3.394 local terms energy: -506.823696 where: bonds (distance) C4'-P energy: -104.125 bonds (distance) P-C4' energy: -103.681 flat angles C4'-P-C4' energy: -99.184 flat angles P-C4'-P energy: -72.881 tors. eta vs tors. theta energy: -126.952 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1548.232481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.232481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.007653 (E_RNA) where: Base-Base interactions energy: -1094.961 where: short stacking energy: -439.502 Base-Backbone interact. energy: -4.178 local terms energy: -452.868801 where: bonds (distance) C4'-P energy: -99.181 bonds (distance) P-C4' energy: -90.309 flat angles C4'-P-C4' energy: -90.402 flat angles P-C4'-P energy: -56.117 tors. eta vs tors. theta energy: -116.859 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1525.113816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.113816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.178501 (E_RNA) where: Base-Base interactions energy: -1085.013 where: short stacking energy: -414.409 Base-Backbone interact. energy: 0.790 local terms energy: -441.956394 where: bonds (distance) C4'-P energy: -77.537 bonds (distance) P-C4' energy: -83.825 flat angles C4'-P-C4' energy: -86.589 flat angles P-C4'-P energy: -75.440 tors. eta vs tors. theta energy: -118.565 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: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1477.735945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.735945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.544925 (E_RNA) where: Base-Base interactions energy: -1036.839 where: short stacking energy: -403.726 Base-Backbone interact. energy: -0.526 local terms energy: -445.179160 where: bonds (distance) C4'-P energy: -91.592 bonds (distance) P-C4' energy: -87.267 flat angles C4'-P-C4' energy: -91.025 flat angles P-C4'-P energy: -72.512 tors. eta vs tors. theta energy: -102.783 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1327.847178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.847178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.302836 (E_RNA) where: Base-Base interactions energy: -934.054 where: short stacking energy: -358.034 Base-Backbone interact. energy: -4.970 local terms energy: -391.279320 where: bonds (distance) C4'-P energy: -73.910 bonds (distance) P-C4' energy: -80.593 flat angles C4'-P-C4' energy: -91.412 flat angles P-C4'-P energy: -54.819 tors. eta vs tors. theta energy: -90.545 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: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1286.871230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.871230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.175560 (E_RNA) where: Base-Base interactions energy: -898.593 where: short stacking energy: -339.134 Base-Backbone interact. energy: -4.069 local terms energy: -399.513791 where: bonds (distance) C4'-P energy: -89.186 bonds (distance) P-C4' energy: -79.111 flat angles C4'-P-C4' energy: -89.935 flat angles P-C4'-P energy: -53.764 tors. eta vs tors. theta energy: -87.517 Dist. restrs. and SS energy: 15.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1263.289937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.289937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.186048 (E_RNA) where: Base-Base interactions energy: -902.091 where: short stacking energy: -330.038 Base-Backbone interact. energy: 1.147 local terms energy: -368.241663 where: bonds (distance) C4'-P energy: -77.394 bonds (distance) P-C4' energy: -69.723 flat angles C4'-P-C4' energy: -81.705 flat angles P-C4'-P energy: -57.445 tors. eta vs tors. theta energy: -81.975 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1170.105152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.105152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.515566 (E_RNA) where: Base-Base interactions energy: -847.356 where: short stacking energy: -331.743 Base-Backbone interact. energy: -0.696 local terms energy: -328.462964 where: bonds (distance) C4'-P energy: -61.754 bonds (distance) P-C4' energy: -69.718 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -51.083 tors. eta vs tors. theta energy: -90.656 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1140.911507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.911507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.874495 (E_RNA) where: Base-Base interactions energy: -790.830 where: short stacking energy: -313.067 Base-Backbone interact. energy: 0.080 local terms energy: -356.124881 where: bonds (distance) C4'-P energy: -77.147 bonds (distance) P-C4' energy: -95.459 flat angles C4'-P-C4' energy: -75.175 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -67.359 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: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -998.344605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.344605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.305041 (E_RNA) where: Base-Base interactions energy: -706.981 where: short stacking energy: -267.396 Base-Backbone interact. energy: -2.450 local terms energy: -300.873787 where: bonds (distance) C4'-P energy: -77.684 bonds (distance) P-C4' energy: -61.734 flat angles C4'-P-C4' energy: -68.636 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -53.261 Dist. restrs. and SS energy: 11.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1587.796978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.796978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.637873 (E_RNA) where: Base-Base interactions energy: -1101.756 where: short stacking energy: -462.821 Base-Backbone interact. energy: -1.024 local terms energy: -488.857280 where: bonds (distance) C4'-P energy: -92.942 bonds (distance) P-C4' energy: -89.722 flat angles C4'-P-C4' energy: -102.807 flat angles P-C4'-P energy: -71.785 tors. eta vs tors. theta energy: -131.600 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: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1573.992308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.992308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.270117 (E_RNA) where: Base-Base interactions energy: -1113.428 where: short stacking energy: -437.356 Base-Backbone interact. energy: 7.544 local terms energy: -469.386457 where: bonds (distance) C4'-P energy: -91.091 bonds (distance) P-C4' energy: -100.746 flat angles C4'-P-C4' energy: -98.796 flat angles P-C4'-P energy: -64.754 tors. eta vs tors. theta energy: -113.999 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1556.215156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.215156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.322798 (E_RNA) where: Base-Base interactions energy: -1059.261 where: short stacking energy: -409.082 Base-Backbone interact. energy: -1.893 local terms energy: -496.169009 where: bonds (distance) C4'-P energy: -98.352 bonds (distance) P-C4' energy: -103.515 flat angles C4'-P-C4' energy: -105.115 flat angles P-C4'-P energy: -68.595 tors. eta vs tors. theta energy: -120.591 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1487.353261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.353261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.454584 (E_RNA) where: Base-Base interactions energy: -1042.441 where: short stacking energy: -406.146 Base-Backbone interact. energy: 2.245 local terms energy: -454.258215 where: bonds (distance) C4'-P energy: -85.837 bonds (distance) P-C4' energy: -94.428 flat angles C4'-P-C4' energy: -104.000 flat angles P-C4'-P energy: -65.058 tors. eta vs tors. theta energy: -104.936 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1329.635466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.635466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.132352 (E_RNA) where: Base-Base interactions energy: -911.735 where: short stacking energy: -378.092 Base-Backbone interact. energy: -2.557 local terms energy: -431.840077 where: bonds (distance) C4'-P energy: -74.553 bonds (distance) P-C4' energy: -93.205 flat angles C4'-P-C4' energy: -91.190 flat angles P-C4'-P energy: -71.145 tors. eta vs tors. theta energy: -101.747 Dist. restrs. and SS energy: 16.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1286.014385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.014385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.654881 (E_RNA) where: Base-Base interactions energy: -906.839 where: short stacking energy: -351.047 Base-Backbone interact. energy: -1.131 local terms energy: -379.684775 where: bonds (distance) C4'-P energy: -77.841 bonds (distance) P-C4' energy: -75.783 flat angles C4'-P-C4' energy: -90.092 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -91.292 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: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1236.722335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.722335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.796798 (E_RNA) where: Base-Base interactions energy: -847.517 where: short stacking energy: -352.892 Base-Backbone interact. energy: -0.993 local terms energy: -397.287101 where: bonds (distance) C4'-P energy: -80.018 bonds (distance) P-C4' energy: -81.012 flat angles C4'-P-C4' energy: -97.568 flat angles P-C4'-P energy: -46.082 tors. eta vs tors. theta energy: -92.606 Dist. restrs. and SS energy: 9.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1239.359484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.359484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.294901 (E_RNA) where: Base-Base interactions energy: -871.408 where: short stacking energy: -337.942 Base-Backbone interact. energy: -2.393 local terms energy: -368.493769 where: bonds (distance) C4'-P energy: -79.101 bonds (distance) P-C4' energy: -76.301 flat angles C4'-P-C4' energy: -82.817 flat angles P-C4'-P energy: -42.496 tors. eta vs tors. theta energy: -87.779 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1125.230401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.230401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.124037 (E_RNA) where: Base-Base interactions energy: -783.547 where: short stacking energy: -315.086 Base-Backbone interact. energy: 0.471 local terms energy: -345.048590 where: bonds (distance) C4'-P energy: -66.991 bonds (distance) P-C4' energy: -62.028 flat angles C4'-P-C4' energy: -82.472 flat angles P-C4'-P energy: -61.340 tors. eta vs tors. theta energy: -72.217 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1000.093392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.093392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.636760 (E_RNA) where: Base-Base interactions energy: -676.095 where: short stacking energy: -290.999 Base-Backbone interact. energy: -0.438 local terms energy: -335.104119 where: bonds (distance) C4'-P energy: -62.229 bonds (distance) P-C4' energy: -87.922 flat angles C4'-P-C4' energy: -76.145 flat angles P-C4'-P energy: -54.535 tors. eta vs tors. theta energy: -54.274 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: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1581.922882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.922882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.164763 (E_RNA) where: Base-Base interactions energy: -1106.628 where: short stacking energy: -446.646 Base-Backbone interact. energy: -2.286 local terms energy: -475.251641 where: bonds (distance) C4'-P energy: -82.186 bonds (distance) P-C4' energy: -95.868 flat angles C4'-P-C4' energy: -99.733 flat angles P-C4'-P energy: -64.540 tors. eta vs tors. theta energy: -132.924 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: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1593.521910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.521910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.044818 (E_RNA) where: Base-Base interactions energy: -1118.422 where: short stacking energy: -433.675 Base-Backbone interact. energy: -0.159 local terms energy: -476.463583 where: bonds (distance) C4'-P energy: -98.453 bonds (distance) P-C4' energy: -83.439 flat angles C4'-P-C4' energy: -94.950 flat angles P-C4'-P energy: -71.653 tors. eta vs tors. theta energy: -127.969 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: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1503.928151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.928151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.095937 (E_RNA) where: Base-Base interactions energy: -1076.200 where: short stacking energy: -421.235 Base-Backbone interact. energy: -3.395 local terms energy: -425.500760 where: bonds (distance) C4'-P energy: -88.474 bonds (distance) P-C4' energy: -81.303 flat angles C4'-P-C4' energy: -89.173 flat angles P-C4'-P energy: -57.976 tors. eta vs tors. theta energy: -108.575 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1462.409511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.409511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.188324 (E_RNA) where: Base-Base interactions energy: -1012.579 where: short stacking energy: -378.600 Base-Backbone interact. energy: -1.521 local terms energy: -456.088099 where: bonds (distance) C4'-P energy: -95.402 bonds (distance) P-C4' energy: -90.044 flat angles C4'-P-C4' energy: -93.490 flat angles P-C4'-P energy: -67.852 tors. eta vs tors. theta energy: -109.301 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1303.441924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.441924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.786617 (E_RNA) where: Base-Base interactions energy: -928.010 where: short stacking energy: -362.373 Base-Backbone interact. energy: -2.065 local terms energy: -383.711463 where: bonds (distance) C4'-P energy: -70.461 bonds (distance) P-C4' energy: -87.522 flat angles C4'-P-C4' energy: -83.970 flat angles P-C4'-P energy: -49.397 tors. eta vs tors. theta energy: -92.361 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: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1277.960206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.960206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.422467 (E_RNA) where: Base-Base interactions energy: -896.492 where: short stacking energy: -362.975 Base-Backbone interact. energy: -1.097 local terms energy: -381.832957 where: bonds (distance) C4'-P energy: -74.752 bonds (distance) P-C4' energy: -80.667 flat angles C4'-P-C4' energy: -90.071 flat angles P-C4'-P energy: -52.525 tors. eta vs tors. theta energy: -83.818 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1216.117453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.117453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.976628 (E_RNA) where: Base-Base interactions energy: -863.650 where: short stacking energy: -340.565 Base-Backbone interact. energy: 1.416 local terms energy: -362.742425 where: bonds (distance) C4'-P energy: -62.328 bonds (distance) P-C4' energy: -77.927 flat angles C4'-P-C4' energy: -85.848 flat angles P-C4'-P energy: -54.535 tors. eta vs tors. theta energy: -82.105 Dist. restrs. and SS energy: 8.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1218.215293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.215293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.860661 (E_RNA) where: Base-Base interactions energy: -831.800 where: short stacking energy: -327.300 Base-Backbone interact. energy: -2.086 local terms energy: -386.975230 where: bonds (distance) C4'-P energy: -76.006 bonds (distance) P-C4' energy: -94.476 flat angles C4'-P-C4' energy: -88.132 flat angles P-C4'-P energy: -53.464 tors. eta vs tors. theta energy: -74.898 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1061.884890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.884890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.202801 (E_RNA) where: Base-Base interactions energy: -760.472 where: short stacking energy: -306.718 Base-Backbone interact. energy: 5.428 local terms energy: -320.158914 where: bonds (distance) C4'-P energy: -55.243 bonds (distance) P-C4' energy: -75.394 flat angles C4'-P-C4' energy: -67.426 flat angles P-C4'-P energy: -49.574 tors. eta vs tors. theta energy: -72.523 Dist. restrs. and SS energy: 13.318 (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: 161 Temperature: 1.350000 Total energy: -955.418977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.418977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.688616 (E_RNA) where: Base-Base interactions energy: -663.228 where: short stacking energy: -263.088 Base-Backbone interact. energy: 0.616 local terms energy: -303.076361 where: bonds (distance) C4'-P energy: -69.156 bonds (distance) P-C4' energy: -65.438 flat angles C4'-P-C4' energy: -78.077 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 10.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1598.521438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.521438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.165741 (E_RNA) where: Base-Base interactions energy: -1125.465 where: short stacking energy: -433.463 Base-Backbone interact. energy: -0.603 local terms energy: -474.097348 where: bonds (distance) C4'-P energy: -85.462 bonds (distance) P-C4' energy: -90.945 flat angles C4'-P-C4' energy: -100.337 flat angles P-C4'-P energy: -69.461 tors. eta vs tors. theta energy: -127.892 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: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1561.489375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.489375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.850865 (E_RNA) where: Base-Base interactions energy: -1095.629 where: short stacking energy: -419.843 Base-Backbone interact. energy: -4.660 local terms energy: -465.561821 where: bonds (distance) C4'-P energy: -81.447 bonds (distance) P-C4' energy: -97.992 flat angles C4'-P-C4' energy: -112.151 flat angles P-C4'-P energy: -57.142 tors. eta vs tors. theta energy: -116.830 Dist. restrs. and SS energy: 4.361 (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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1518.603440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.603440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.846157 (E_RNA) where: Base-Base interactions energy: -1069.857 where: short stacking energy: -427.358 Base-Backbone interact. energy: 3.339 local terms energy: -456.328132 where: bonds (distance) C4'-P energy: -83.507 bonds (distance) P-C4' energy: -96.585 flat angles C4'-P-C4' energy: -98.335 flat angles P-C4'-P energy: -65.893 tors. eta vs tors. theta energy: -112.009 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1476.500109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.500109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.571547 (E_RNA) where: Base-Base interactions energy: -1043.783 where: short stacking energy: -409.104 Base-Backbone interact. energy: -2.719 local terms energy: -435.069809 where: bonds (distance) C4'-P energy: -82.479 bonds (distance) P-C4' energy: -89.792 flat angles C4'-P-C4' energy: -92.426 flat angles P-C4'-P energy: -62.212 tors. eta vs tors. theta energy: -108.161 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1314.939926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.939926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.882898 (E_RNA) where: Base-Base interactions energy: -908.439 where: short stacking energy: -362.712 Base-Backbone interact. energy: -4.255 local terms energy: -403.188725 where: bonds (distance) C4'-P energy: -76.062 bonds (distance) P-C4' energy: -93.681 flat angles C4'-P-C4' energy: -86.848 flat angles P-C4'-P energy: -55.190 tors. eta vs tors. theta energy: -91.408 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1282.884081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.884081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.357795 (E_RNA) where: Base-Base interactions energy: -885.568 where: short stacking energy: -335.396 Base-Backbone interact. energy: -2.797 local terms energy: -398.992825 where: bonds (distance) C4'-P energy: -69.399 bonds (distance) P-C4' energy: -87.274 flat angles C4'-P-C4' energy: -92.965 flat angles P-C4'-P energy: -55.940 tors. eta vs tors. theta energy: -93.415 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1289.852921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.852921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.829398 (E_RNA) where: Base-Base interactions energy: -901.671 where: short stacking energy: -357.799 Base-Backbone interact. energy: -2.101 local terms energy: -388.056670 where: bonds (distance) C4'-P energy: -71.776 bonds (distance) P-C4' energy: -81.652 flat angles C4'-P-C4' energy: -80.820 flat angles P-C4'-P energy: -60.089 tors. eta vs tors. theta energy: -93.721 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1207.614503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.614503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.717713 (E_RNA) where: Base-Base interactions energy: -834.136 where: short stacking energy: -321.912 Base-Backbone interact. energy: -2.282 local terms energy: -374.299500 where: bonds (distance) C4'-P energy: -80.641 bonds (distance) P-C4' energy: -69.978 flat angles C4'-P-C4' energy: -89.689 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -92.392 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -986.355475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.355475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.116572 (E_RNA) where: Base-Base interactions energy: -658.669 where: short stacking energy: -258.870 Base-Backbone interact. energy: -1.792 local terms energy: -333.655888 where: bonds (distance) C4'-P energy: -71.141 bonds (distance) P-C4' energy: -67.059 flat angles C4'-P-C4' energy: -93.224 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -62.954 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: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1005.085280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.085280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.988087 (E_RNA) where: Base-Base interactions energy: -699.516 where: short stacking energy: -284.557 Base-Backbone interact. energy: 2.215 local terms energy: -316.686175 where: bonds (distance) C4'-P energy: -84.620 bonds (distance) P-C4' energy: -61.775 flat angles C4'-P-C4' energy: -71.488 flat angles P-C4'-P energy: -50.132 tors. eta vs tors. theta energy: -48.671 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: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1611.398352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.398352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.965162 (E_RNA) where: Base-Base interactions energy: -1120.545 where: short stacking energy: -439.732 Base-Backbone interact. energy: -1.895 local terms energy: -490.525204 where: bonds (distance) C4'-P energy: -93.612 bonds (distance) P-C4' energy: -92.634 flat angles C4'-P-C4' energy: -111.503 flat angles P-C4'-P energy: -64.461 tors. eta vs tors. theta energy: -128.315 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: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1579.076089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.076089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.604290 (E_RNA) where: Base-Base interactions energy: -1127.108 where: short stacking energy: -444.515 Base-Backbone interact. energy: -1.411 local terms energy: -454.085390 where: bonds (distance) C4'-P energy: -92.308 bonds (distance) P-C4' energy: -86.402 flat angles C4'-P-C4' energy: -96.022 flat angles P-C4'-P energy: -58.571 tors. eta vs tors. theta energy: -120.783 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: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1518.490122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.490122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.873100 (E_RNA) where: Base-Base interactions energy: -1068.872 where: short stacking energy: -420.317 Base-Backbone interact. energy: -2.347 local terms energy: -453.653792 where: bonds (distance) C4'-P energy: -86.426 bonds (distance) P-C4' energy: -84.583 flat angles C4'-P-C4' energy: -97.837 flat angles P-C4'-P energy: -66.202 tors. eta vs tors. theta energy: -118.606 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1474.676047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.676047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.587163 (E_RNA) where: Base-Base interactions energy: -1038.092 where: short stacking energy: -402.923 Base-Backbone interact. energy: -3.107 local terms energy: -434.388461 where: bonds (distance) C4'-P energy: -88.571 bonds (distance) P-C4' energy: -94.283 flat angles C4'-P-C4' energy: -89.039 flat angles P-C4'-P energy: -59.956 tors. eta vs tors. theta energy: -102.539 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1363.444553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.444553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.138646 (E_RNA) where: Base-Base interactions energy: -939.789 where: short stacking energy: -363.448 Base-Backbone interact. energy: -0.888 local terms energy: -423.461032 where: bonds (distance) C4'-P energy: -89.591 bonds (distance) P-C4' energy: -90.303 flat angles C4'-P-C4' energy: -85.531 flat angles P-C4'-P energy: -60.013 tors. eta vs tors. theta energy: -98.023 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1274.256942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.256942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.114932 (E_RNA) where: Base-Base interactions energy: -882.254 where: short stacking energy: -338.905 Base-Backbone interact. energy: 3.361 local terms energy: -397.222303 where: bonds (distance) C4'-P energy: -78.315 bonds (distance) P-C4' energy: -84.427 flat angles C4'-P-C4' energy: -82.585 flat angles P-C4'-P energy: -62.216 tors. eta vs tors. theta energy: -89.679 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: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1240.360137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.360137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.875296 (E_RNA) where: Base-Base interactions energy: -856.517 where: short stacking energy: -329.899 Base-Backbone interact. energy: -1.009 local terms energy: -384.349586 where: bonds (distance) C4'-P energy: -85.837 bonds (distance) P-C4' energy: -81.109 flat angles C4'-P-C4' energy: -78.570 flat angles P-C4'-P energy: -56.441 tors. eta vs tors. theta energy: -82.393 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1195.085565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.085565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.375453 (E_RNA) where: Base-Base interactions energy: -829.632 where: short stacking energy: -325.740 Base-Backbone interact. energy: -2.047 local terms energy: -370.696150 where: bonds (distance) C4'-P energy: -79.620 bonds (distance) P-C4' energy: -78.126 flat angles C4'-P-C4' energy: -75.992 flat angles P-C4'-P energy: -48.600 tors. eta vs tors. theta energy: -88.358 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -997.733286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.733286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.829387 (E_RNA) where: Base-Base interactions energy: -686.206 where: short stacking energy: -271.703 Base-Backbone interact. energy: -2.378 local terms energy: -325.245408 where: bonds (distance) C4'-P energy: -64.429 bonds (distance) P-C4' energy: -76.626 flat angles C4'-P-C4' energy: -82.535 flat angles P-C4'-P energy: -47.347 tors. eta vs tors. theta energy: -54.308 Dist. restrs. and SS energy: 16.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -998.173327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.173327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.471333 (E_RNA) where: Base-Base interactions energy: -709.697 where: short stacking energy: -271.384 Base-Backbone interact. energy: 3.013 local terms energy: -302.786676 where: bonds (distance) C4'-P energy: -57.366 bonds (distance) P-C4' energy: -78.580 flat angles C4'-P-C4' energy: -69.645 flat angles P-C4'-P energy: -47.544 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 11.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1616.022566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.022566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.332065 (E_RNA) where: Base-Base interactions energy: -1124.867 where: short stacking energy: -427.416 Base-Backbone interact. energy: -4.411 local terms energy: -492.054188 where: bonds (distance) C4'-P energy: -91.645 bonds (distance) P-C4' energy: -101.805 flat angles C4'-P-C4' energy: -98.999 flat angles P-C4'-P energy: -71.634 tors. eta vs tors. theta energy: -127.971 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1576.685995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.685995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.852117 (E_RNA) where: Base-Base interactions energy: -1121.499 where: short stacking energy: -420.869 Base-Backbone interact. energy: -4.593 local terms energy: -454.759403 where: bonds (distance) C4'-P energy: -88.287 bonds (distance) P-C4' energy: -90.307 flat angles C4'-P-C4' energy: -94.469 flat angles P-C4'-P energy: -59.497 tors. eta vs tors. theta energy: -122.199 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1499.060092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.060092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.189266 (E_RNA) where: Base-Base interactions energy: -1036.989 where: short stacking energy: -412.740 Base-Backbone interact. energy: -1.514 local terms energy: -461.686622 where: bonds (distance) C4'-P energy: -96.560 bonds (distance) P-C4' energy: -95.972 flat angles C4'-P-C4' energy: -97.733 flat angles P-C4'-P energy: -61.617 tors. eta vs tors. theta energy: -109.805 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1489.808555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.808555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.143337 (E_RNA) where: Base-Base interactions energy: -1058.943 where: short stacking energy: -409.553 Base-Backbone interact. energy: 1.697 local terms energy: -440.897035 where: bonds (distance) C4'-P energy: -80.908 bonds (distance) P-C4' energy: -90.043 flat angles C4'-P-C4' energy: -100.394 flat angles P-C4'-P energy: -60.684 tors. eta vs tors. theta energy: -108.869 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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1355.072200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.072200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.480768 (E_RNA) where: Base-Base interactions energy: -928.309 where: short stacking energy: -358.922 Base-Backbone interact. energy: 1.062 local terms energy: -433.233800 where: bonds (distance) C4'-P energy: -78.469 bonds (distance) P-C4' energy: -87.447 flat angles C4'-P-C4' energy: -104.098 flat angles P-C4'-P energy: -66.502 tors. eta vs tors. theta energy: -96.717 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1293.481000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.481000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.635004 (E_RNA) where: Base-Base interactions energy: -907.591 where: short stacking energy: -370.972 Base-Backbone interact. energy: 0.110 local terms energy: -387.153998 where: bonds (distance) C4'-P energy: -76.228 bonds (distance) P-C4' energy: -74.830 flat angles C4'-P-C4' energy: -88.111 flat angles P-C4'-P energy: -51.767 tors. eta vs tors. theta energy: -96.218 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: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1257.243339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.243339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.343362 (E_RNA) where: Base-Base interactions energy: -877.845 where: short stacking energy: -344.416 Base-Backbone interact. energy: -0.830 local terms energy: -379.668657 where: bonds (distance) C4'-P energy: -88.457 bonds (distance) P-C4' energy: -83.573 flat angles C4'-P-C4' energy: -83.279 flat angles P-C4'-P energy: -50.984 tors. eta vs tors. theta energy: -73.376 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: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1180.001398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.001398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.397028 (E_RNA) where: Base-Base interactions energy: -817.964 where: short stacking energy: -333.426 Base-Backbone interact. energy: -3.409 local terms energy: -368.024066 where: bonds (distance) C4'-P energy: -64.946 bonds (distance) P-C4' energy: -76.149 flat angles C4'-P-C4' energy: -86.207 flat angles P-C4'-P energy: -52.687 tors. eta vs tors. theta energy: -88.035 Dist. restrs. and SS energy: 9.396 (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: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1052.719274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.719274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.816975 (E_RNA) where: Base-Base interactions energy: -739.924 where: short stacking energy: -286.388 Base-Backbone interact. energy: -1.741 local terms energy: -316.151253 where: bonds (distance) C4'-P energy: -58.624 bonds (distance) P-C4' energy: -80.475 flat angles C4'-P-C4' energy: -74.387 flat angles P-C4'-P energy: -43.268 tors. eta vs tors. theta energy: -59.398 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -972.715166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.715166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.225272 (E_RNA) where: Base-Base interactions energy: -680.585 where: short stacking energy: -257.284 Base-Backbone interact. energy: -1.374 local terms energy: -300.266764 where: bonds (distance) C4'-P energy: -66.724 bonds (distance) P-C4' energy: -70.765 flat angles C4'-P-C4' energy: -58.346 flat angles P-C4'-P energy: -42.892 tors. eta vs tors. theta energy: -61.539 Dist. restrs. and SS energy: 9.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1612.983485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.983485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.723083 (E_RNA) where: Base-Base interactions energy: -1124.113 where: short stacking energy: -454.425 Base-Backbone interact. energy: -2.898 local terms energy: -488.711616 where: bonds (distance) C4'-P energy: -96.951 bonds (distance) P-C4' energy: -84.653 flat angles C4'-P-C4' energy: -106.508 flat angles P-C4'-P energy: -68.773 tors. eta vs tors. theta energy: -131.827 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1562.291152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.291152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.515777 (E_RNA) where: Base-Base interactions energy: -1092.599 where: short stacking energy: -428.890 Base-Backbone interact. energy: -1.852 local terms energy: -471.064444 where: bonds (distance) C4'-P energy: -76.722 bonds (distance) P-C4' energy: -91.021 flat angles C4'-P-C4' energy: -105.873 flat angles P-C4'-P energy: -71.825 tors. eta vs tors. theta energy: -125.623 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: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1513.899716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.899716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.762385 (E_RNA) where: Base-Base interactions energy: -1056.481 where: short stacking energy: -395.337 Base-Backbone interact. energy: -2.631 local terms energy: -455.650950 where: bonds (distance) C4'-P energy: -100.609 bonds (distance) P-C4' energy: -89.481 flat angles C4'-P-C4' energy: -95.819 flat angles P-C4'-P energy: -55.520 tors. eta vs tors. theta energy: -114.222 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1478.219103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.219103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.192158 (E_RNA) where: Base-Base interactions energy: -1062.967 where: short stacking energy: -422.984 Base-Backbone interact. energy: -0.722 local terms energy: -417.503807 where: bonds (distance) C4'-P energy: -80.596 bonds (distance) P-C4' energy: -93.643 flat angles C4'-P-C4' energy: -82.614 flat angles P-C4'-P energy: -52.806 tors. eta vs tors. theta energy: -107.844 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1348.335995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.335995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.444223 (E_RNA) where: Base-Base interactions energy: -949.622 where: short stacking energy: -393.476 Base-Backbone interact. energy: -0.001 local terms energy: -403.821630 where: bonds (distance) C4'-P energy: -78.287 bonds (distance) P-C4' energy: -81.012 flat angles C4'-P-C4' energy: -87.900 flat angles P-C4'-P energy: -60.604 tors. eta vs tors. theta energy: -96.020 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1329.766781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.766781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.644122 (E_RNA) where: Base-Base interactions energy: -949.725 where: short stacking energy: -391.264 Base-Backbone interact. energy: -0.127 local terms energy: -380.792102 where: bonds (distance) C4'-P energy: -68.181 bonds (distance) P-C4' energy: -86.276 flat angles C4'-P-C4' energy: -80.019 flat angles P-C4'-P energy: -42.811 tors. eta vs tors. theta energy: -103.504 Dist. restrs. and SS energy: 0.877 (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: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1245.436528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.436528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.570182 (E_RNA) where: Base-Base interactions energy: -875.662 where: short stacking energy: -366.589 Base-Backbone interact. energy: -1.498 local terms energy: -370.410270 where: bonds (distance) C4'-P energy: -75.510 bonds (distance) P-C4' energy: -74.544 flat angles C4'-P-C4' energy: -82.905 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -92.112 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1202.154986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.154986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.696864 (E_RNA) where: Base-Base interactions energy: -831.216 where: short stacking energy: -333.946 Base-Backbone interact. energy: -1.590 local terms energy: -376.890157 where: bonds (distance) C4'-P energy: -80.100 bonds (distance) P-C4' energy: -67.265 flat angles C4'-P-C4' energy: -78.515 flat angles P-C4'-P energy: -55.813 tors. eta vs tors. theta energy: -95.197 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: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1090.967369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.967369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.170242 (E_RNA) where: Base-Base interactions energy: -742.341 where: short stacking energy: -265.860 Base-Backbone interact. energy: -0.961 local terms energy: -350.867746 where: bonds (distance) C4'-P energy: -78.268 bonds (distance) P-C4' energy: -83.717 flat angles C4'-P-C4' energy: -74.147 flat angles P-C4'-P energy: -55.194 tors. eta vs tors. theta energy: -59.542 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: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -959.774435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.774435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.150063 (E_RNA) where: Base-Base interactions energy: -639.057 where: short stacking energy: -243.918 Base-Backbone interact. energy: -2.594 local terms energy: -342.498820 where: bonds (distance) C4'-P energy: -80.819 bonds (distance) P-C4' energy: -79.310 flat angles C4'-P-C4' energy: -71.772 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -66.371 Dist. restrs. and SS energy: 24.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1618.330367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.330367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.194122 (E_RNA) where: Base-Base interactions energy: -1149.216 where: short stacking energy: -458.829 Base-Backbone interact. energy: -3.992 local terms energy: -467.986674 where: bonds (distance) C4'-P energy: -86.837 bonds (distance) P-C4' energy: -92.208 flat angles C4'-P-C4' energy: -104.025 flat angles P-C4'-P energy: -62.916 tors. eta vs tors. theta energy: -122.001 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1566.691336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.691336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.581684 (E_RNA) where: Base-Base interactions energy: -1121.379 where: short stacking energy: -422.956 Base-Backbone interact. energy: -3.374 local terms energy: -443.829059 where: bonds (distance) C4'-P energy: -83.330 bonds (distance) P-C4' energy: -89.902 flat angles C4'-P-C4' energy: -99.469 flat angles P-C4'-P energy: -56.828 tors. eta vs tors. theta energy: -114.299 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1511.163310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.163310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.319547 (E_RNA) where: Base-Base interactions energy: -1069.671 where: short stacking energy: -421.810 Base-Backbone interact. energy: -3.587 local terms energy: -439.061232 where: bonds (distance) C4'-P energy: -79.418 bonds (distance) P-C4' energy: -85.250 flat angles C4'-P-C4' energy: -102.252 flat angles P-C4'-P energy: -64.466 tors. eta vs tors. theta energy: -107.676 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1500.920801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.920801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.010410 (E_RNA) where: Base-Base interactions energy: -1055.820 where: short stacking energy: -427.404 Base-Backbone interact. energy: 0.056 local terms energy: -449.246562 where: bonds (distance) C4'-P energy: -99.248 bonds (distance) P-C4' energy: -77.517 flat angles C4'-P-C4' energy: -101.167 flat angles P-C4'-P energy: -60.208 tors. eta vs tors. theta energy: -111.107 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: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1350.978625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.978625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.518631 (E_RNA) where: Base-Base interactions energy: -959.906 where: short stacking energy: -375.524 Base-Backbone interact. energy: 0.002 local terms energy: -392.613860 where: bonds (distance) C4'-P energy: -71.602 bonds (distance) P-C4' energy: -84.233 flat angles C4'-P-C4' energy: -85.184 flat angles P-C4'-P energy: -51.914 tors. eta vs tors. theta energy: -99.681 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1323.523526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.523526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.807323 (E_RNA) where: Base-Base interactions energy: -965.455 where: short stacking energy: -387.004 Base-Backbone interact. energy: 0.355 local terms energy: -362.707350 where: bonds (distance) C4'-P energy: -67.688 bonds (distance) P-C4' energy: -59.922 flat angles C4'-P-C4' energy: -99.034 flat angles P-C4'-P energy: -43.197 tors. eta vs tors. theta energy: -92.867 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1236.062440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.062440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.916588 (E_RNA) where: Base-Base interactions energy: -859.778 where: short stacking energy: -335.095 Base-Backbone interact. energy: -2.125 local terms energy: -375.013765 where: bonds (distance) C4'-P energy: -73.470 bonds (distance) P-C4' energy: -84.405 flat angles C4'-P-C4' energy: -88.780 flat angles P-C4'-P energy: -54.043 tors. eta vs tors. theta energy: -74.316 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1182.953699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.953699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.277268 (E_RNA) where: Base-Base interactions energy: -806.734 where: short stacking energy: -329.774 Base-Backbone interact. energy: -0.226 local terms energy: -384.317940 where: bonds (distance) C4'-P energy: -74.839 bonds (distance) P-C4' energy: -77.741 flat angles C4'-P-C4' energy: -88.687 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -99.168 Dist. restrs. and SS energy: 8.324 (S_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: -1084.022394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.022394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.146490 (E_RNA) where: Base-Base interactions energy: -761.264 where: short stacking energy: -309.645 Base-Backbone interact. energy: 4.659 local terms energy: -335.541285 where: bonds (distance) C4'-P energy: -61.299 bonds (distance) P-C4' energy: -87.422 flat angles C4'-P-C4' energy: -71.772 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -75.118 Dist. restrs. and SS energy: 8.124 (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: 166 Temperature: 1.350000 Total energy: -931.696126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.696126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.656692 (E_RNA) where: Base-Base interactions energy: -634.461 where: short stacking energy: -287.981 Base-Backbone interact. energy: -4.860 local terms energy: -311.334941 where: bonds (distance) C4'-P energy: -72.484 bonds (distance) P-C4' energy: -62.367 flat angles C4'-P-C4' energy: -81.044 flat angles P-C4'-P energy: -46.200 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 18.961 (S_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: 167 Temperature: 0.900000 Total energy: -1618.599988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.599988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.630940 (E_RNA) where: Base-Base interactions energy: -1135.689 where: short stacking energy: -437.477 Base-Backbone interact. energy: -3.456 local terms energy: -481.486625 where: bonds (distance) C4'-P energy: -89.153 bonds (distance) P-C4' energy: -95.668 flat angles C4'-P-C4' energy: -100.192 flat angles P-C4'-P energy: -67.062 tors. eta vs tors. theta energy: -129.411 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1539.442720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.442720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.948306 (E_RNA) where: Base-Base interactions energy: -1070.819 where: short stacking energy: -432.451 Base-Backbone interact. energy: -2.370 local terms energy: -468.759300 where: bonds (distance) C4'-P energy: -95.841 bonds (distance) P-C4' energy: -79.815 flat angles C4'-P-C4' energy: -106.978 flat angles P-C4'-P energy: -62.713 tors. eta vs tors. theta energy: -123.412 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1494.335949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.335949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.633100 (E_RNA) where: Base-Base interactions energy: -1059.686 where: short stacking energy: -402.114 Base-Backbone interact. energy: -2.441 local terms energy: -433.505851 where: bonds (distance) C4'-P energy: -78.168 bonds (distance) P-C4' energy: -91.574 flat angles C4'-P-C4' energy: -94.849 flat angles P-C4'-P energy: -57.959 tors. eta vs tors. theta energy: -110.955 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1463.757424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.757424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.439127 (E_RNA) where: Base-Base interactions energy: -1048.150 where: short stacking energy: -399.791 Base-Backbone interact. energy: -0.075 local terms energy: -420.214038 where: bonds (distance) C4'-P energy: -80.174 bonds (distance) P-C4' energy: -72.105 flat angles C4'-P-C4' energy: -95.762 flat angles P-C4'-P energy: -65.257 tors. eta vs tors. theta energy: -106.917 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1319.806966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.806966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.320786 (E_RNA) where: Base-Base interactions energy: -923.293 where: short stacking energy: -371.203 Base-Backbone interact. energy: -4.197 local terms energy: -393.830441 where: bonds (distance) C4'-P energy: -89.200 bonds (distance) P-C4' energy: -84.441 flat angles C4'-P-C4' energy: -81.332 flat angles P-C4'-P energy: -53.134 tors. eta vs tors. theta energy: -85.723 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1265.573545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.573545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.717457 (E_RNA) where: Base-Base interactions energy: -870.210 where: short stacking energy: -340.362 Base-Backbone interact. energy: 3.456 local terms energy: -399.964118 where: bonds (distance) C4'-P energy: -82.977 bonds (distance) P-C4' energy: -85.734 flat angles C4'-P-C4' energy: -92.505 flat angles P-C4'-P energy: -60.251 tors. eta vs tors. theta energy: -78.497 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1241.280651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.280651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.483278 (E_RNA) where: Base-Base interactions energy: -884.927 where: short stacking energy: -346.177 Base-Backbone interact. energy: -3.617 local terms energy: -363.938542 where: bonds (distance) C4'-P energy: -68.494 bonds (distance) P-C4' energy: -82.441 flat angles C4'-P-C4' energy: -82.180 flat angles P-C4'-P energy: -47.087 tors. eta vs tors. theta energy: -83.735 Dist. restrs. and SS energy: 11.203 (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: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1154.874248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.874248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.866871 (E_RNA) where: Base-Base interactions energy: -835.849 where: short stacking energy: -331.655 Base-Backbone interact. energy: 1.191 local terms energy: -331.209474 where: bonds (distance) C4'-P energy: -70.085 bonds (distance) P-C4' energy: -70.534 flat angles C4'-P-C4' energy: -83.826 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -72.506 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: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1103.838433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.838433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.673824 (E_RNA) where: Base-Base interactions energy: -749.324 where: short stacking energy: -295.060 Base-Backbone interact. energy: -3.335 local terms energy: -358.014590 where: bonds (distance) C4'-P energy: -76.061 bonds (distance) P-C4' energy: -81.174 flat angles C4'-P-C4' energy: -84.696 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -74.522 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -908.029709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.029709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.719716 (E_RNA) where: Base-Base interactions energy: -612.186 where: short stacking energy: -254.535 Base-Backbone interact. energy: -5.198 local terms energy: -308.335826 where: bonds (distance) C4'-P energy: -67.766 bonds (distance) P-C4' energy: -73.477 flat angles C4'-P-C4' energy: -83.257 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 17.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1614.374957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.374957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.171511 (E_RNA) where: Base-Base interactions energy: -1151.547 where: short stacking energy: -444.572 Base-Backbone interact. energy: -1.577 local terms energy: -464.047474 where: bonds (distance) C4'-P energy: -73.970 bonds (distance) P-C4' energy: -93.367 flat angles C4'-P-C4' energy: -99.284 flat angles P-C4'-P energy: -62.943 tors. eta vs tors. theta energy: -134.483 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1571.429149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.429149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.612739 (E_RNA) where: Base-Base interactions energy: -1111.788 where: short stacking energy: -429.343 Base-Backbone interact. energy: 6.008 local terms energy: -466.833127 where: bonds (distance) C4'-P energy: -80.547 bonds (distance) P-C4' energy: -94.224 flat angles C4'-P-C4' energy: -101.729 flat angles P-C4'-P energy: -70.869 tors. eta vs tors. theta energy: -119.464 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1475.095094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.095094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.680032 (E_RNA) where: Base-Base interactions energy: -1028.199 where: short stacking energy: -403.661 Base-Backbone interact. energy: -3.387 local terms energy: -449.094870 where: bonds (distance) C4'-P energy: -87.976 bonds (distance) P-C4' energy: -85.130 flat angles C4'-P-C4' energy: -102.353 flat angles P-C4'-P energy: -67.630 tors. eta vs tors. theta energy: -106.006 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: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1456.360627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.360627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.667868 (E_RNA) where: Base-Base interactions energy: -1025.746 where: short stacking energy: -399.775 Base-Backbone interact. energy: -0.260 local terms energy: -430.661844 where: bonds (distance) C4'-P energy: -87.837 bonds (distance) P-C4' energy: -78.856 flat angles C4'-P-C4' energy: -94.923 flat angles P-C4'-P energy: -63.535 tors. eta vs tors. theta energy: -105.511 Dist. restrs. and SS energy: 0.307 (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: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1326.790125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.790125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.296170 (E_RNA) where: Base-Base interactions energy: -941.394 where: short stacking energy: -353.524 Base-Backbone interact. energy: -1.531 local terms energy: -384.371302 where: bonds (distance) C4'-P energy: -75.638 bonds (distance) P-C4' energy: -97.120 flat angles C4'-P-C4' energy: -72.102 flat angles P-C4'-P energy: -63.625 tors. eta vs tors. theta energy: -75.887 Dist. restrs. and SS energy: 0.506 (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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1290.776746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.776746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.583654 (E_RNA) where: Base-Base interactions energy: -919.444 where: short stacking energy: -341.167 Base-Backbone interact. energy: -1.863 local terms energy: -370.276823 where: bonds (distance) C4'-P energy: -69.670 bonds (distance) P-C4' energy: -73.331 flat angles C4'-P-C4' energy: -94.983 flat angles P-C4'-P energy: -57.277 tors. eta vs tors. theta energy: -75.016 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1224.941386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.941386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.321515 (E_RNA) where: Base-Base interactions energy: -859.365 where: short stacking energy: -353.491 Base-Backbone interact. energy: -0.389 local terms energy: -372.567635 where: bonds (distance) C4'-P energy: -70.873 bonds (distance) P-C4' energy: -72.299 flat angles C4'-P-C4' energy: -92.507 flat angles P-C4'-P energy: -52.676 tors. eta vs tors. theta energy: -84.213 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1162.052759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.052759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.822184 (E_RNA) where: Base-Base interactions energy: -818.437 where: short stacking energy: -306.007 Base-Backbone interact. energy: -2.428 local terms energy: -355.957351 where: bonds (distance) C4'-P energy: -75.266 bonds (distance) P-C4' energy: -65.467 flat angles C4'-P-C4' energy: -79.562 flat angles P-C4'-P energy: -59.148 tors. eta vs tors. theta energy: -76.514 Dist. restrs. and SS energy: 14.769 (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: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1076.216923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.216923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.179359 (E_RNA) where: Base-Base interactions energy: -743.173 where: short stacking energy: -295.552 Base-Backbone interact. energy: -0.993 local terms energy: -338.013111 where: bonds (distance) C4'-P energy: -78.917 bonds (distance) P-C4' energy: -67.937 flat angles C4'-P-C4' energy: -60.872 flat angles P-C4'-P energy: -48.610 tors. eta vs tors. theta energy: -81.676 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: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -930.248514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.248514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.428936 (E_RNA) where: Base-Base interactions energy: -637.400 where: short stacking energy: -246.476 Base-Backbone interact. energy: 3.906 local terms energy: -311.934330 where: bonds (distance) C4'-P energy: -59.142 bonds (distance) P-C4' energy: -70.144 flat angles C4'-P-C4' energy: -80.421 flat angles P-C4'-P energy: -48.962 tors. eta vs tors. theta energy: -53.265 Dist. restrs. and SS energy: 15.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1611.764604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.764604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.151182 (E_RNA) where: Base-Base interactions energy: -1142.378 where: short stacking energy: -462.823 Base-Backbone interact. energy: 0.991 local terms energy: -472.764487 where: bonds (distance) C4'-P energy: -96.496 bonds (distance) P-C4' energy: -94.211 flat angles C4'-P-C4' energy: -97.412 flat angles P-C4'-P energy: -61.903 tors. eta vs tors. theta energy: -122.742 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: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1585.515590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.515590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.922782 (E_RNA) where: Base-Base interactions energy: -1140.573 where: short stacking energy: -443.795 Base-Backbone interact. energy: -0.171 local terms energy: -446.178333 where: bonds (distance) C4'-P energy: -90.219 bonds (distance) P-C4' energy: -85.137 flat angles C4'-P-C4' energy: -94.061 flat angles P-C4'-P energy: -60.613 tors. eta vs tors. theta energy: -116.149 Dist. restrs. and SS energy: 1.407 (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: 169 Temperature: 1.000000 Total energy: -1502.500997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.500997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.226363 (E_RNA) where: Base-Base interactions energy: -1059.772 where: short stacking energy: -422.358 Base-Backbone interact. energy: 0.722 local terms energy: -449.176320 where: bonds (distance) C4'-P energy: -92.707 bonds (distance) P-C4' energy: -78.627 flat angles C4'-P-C4' energy: -106.605 flat angles P-C4'-P energy: -58.241 tors. eta vs tors. theta energy: -112.996 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1448.510148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.510148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.201617 (E_RNA) where: Base-Base interactions energy: -1029.978 where: short stacking energy: -395.648 Base-Backbone interact. energy: -1.529 local terms energy: -417.694131 where: bonds (distance) C4'-P energy: -66.080 bonds (distance) P-C4' energy: -87.646 flat angles C4'-P-C4' energy: -96.296 flat angles P-C4'-P energy: -56.731 tors. eta vs tors. theta energy: -110.942 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1327.202783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.202783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.789009 (E_RNA) where: Base-Base interactions energy: -957.450 where: short stacking energy: -392.801 Base-Backbone interact. energy: 0.227 local terms energy: -370.566072 where: bonds (distance) C4'-P energy: -62.073 bonds (distance) P-C4' energy: -85.243 flat angles C4'-P-C4' energy: -83.359 flat angles P-C4'-P energy: -51.065 tors. eta vs tors. theta energy: -88.826 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1288.790183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.790183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.380807 (E_RNA) where: Base-Base interactions energy: -893.960 where: short stacking energy: -359.922 Base-Backbone interact. energy: 2.957 local terms energy: -404.377858 where: bonds (distance) C4'-P energy: -86.644 bonds (distance) P-C4' energy: -96.360 flat angles C4'-P-C4' energy: -84.684 flat angles P-C4'-P energy: -50.168 tors. eta vs tors. theta energy: -86.522 Dist. restrs. and SS energy: 6.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1271.667936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.667936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.375682 (E_RNA) where: Base-Base interactions energy: -873.855 where: short stacking energy: -354.629 Base-Backbone interact. energy: -1.037 local terms energy: -398.484381 where: bonds (distance) C4'-P energy: -82.089 bonds (distance) P-C4' energy: -74.884 flat angles C4'-P-C4' energy: -92.391 flat angles P-C4'-P energy: -57.687 tors. eta vs tors. theta energy: -91.434 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1164.573696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.573696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.217679 (E_RNA) where: Base-Base interactions energy: -804.703 where: short stacking energy: -324.656 Base-Backbone interact. energy: -2.683 local terms energy: -365.832172 where: bonds (distance) C4'-P energy: -75.534 bonds (distance) P-C4' energy: -70.334 flat angles C4'-P-C4' energy: -85.693 flat angles P-C4'-P energy: -47.936 tors. eta vs tors. theta energy: -86.335 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1146.314582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.314582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.837390 (E_RNA) where: Base-Base interactions energy: -811.840 where: short stacking energy: -319.000 Base-Backbone interact. energy: 0.215 local terms energy: -344.212521 where: bonds (distance) C4'-P energy: -70.908 bonds (distance) P-C4' energy: -86.828 flat angles C4'-P-C4' energy: -76.920 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -71.612 Dist. restrs. and SS energy: 9.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -975.604123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.604123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.956349 (E_RNA) where: Base-Base interactions energy: -670.486 where: short stacking energy: -293.667 Base-Backbone interact. energy: -0.732 local terms energy: -317.738474 where: bonds (distance) C4'-P energy: -67.583 bonds (distance) P-C4' energy: -78.716 flat angles C4'-P-C4' energy: -68.341 flat angles P-C4'-P energy: -42.221 tors. eta vs tors. theta energy: -60.877 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: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1588.346894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.346894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.153820 (E_RNA) where: Base-Base interactions energy: -1097.456 where: short stacking energy: -422.590 Base-Backbone interact. energy: -3.334 local terms energy: -490.364177 where: bonds (distance) C4'-P energy: -93.151 bonds (distance) P-C4' energy: -93.723 flat angles C4'-P-C4' energy: -107.065 flat angles P-C4'-P energy: -74.243 tors. eta vs tors. theta energy: -122.182 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1579.212077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.212077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.060199 (E_RNA) where: Base-Base interactions energy: -1113.196 where: short stacking energy: -448.049 Base-Backbone interact. energy: -0.724 local terms energy: -468.140457 where: bonds (distance) C4'-P energy: -82.909 bonds (distance) P-C4' energy: -92.510 flat angles C4'-P-C4' energy: -106.571 flat angles P-C4'-P energy: -55.893 tors. eta vs tors. theta energy: -130.257 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: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1494.461904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.461904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.878021 (E_RNA) where: Base-Base interactions energy: -1043.775 where: short stacking energy: -399.268 Base-Backbone interact. energy: -2.129 local terms energy: -449.974860 where: bonds (distance) C4'-P energy: -94.437 bonds (distance) P-C4' energy: -86.474 flat angles C4'-P-C4' energy: -94.124 flat angles P-C4'-P energy: -64.672 tors. eta vs tors. theta energy: -110.269 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: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1444.927173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.927173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.503928 (E_RNA) where: Base-Base interactions energy: -1015.042 where: short stacking energy: -405.627 Base-Backbone interact. energy: -1.290 local terms energy: -435.171558 where: bonds (distance) C4'-P energy: -81.430 bonds (distance) P-C4' energy: -88.527 flat angles C4'-P-C4' energy: -94.457 flat angles P-C4'-P energy: -61.913 tors. eta vs tors. theta energy: -108.845 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1348.885321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.885321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.806728 (E_RNA) where: Base-Base interactions energy: -965.469 where: short stacking energy: -381.440 Base-Backbone interact. energy: 0.556 local terms energy: -384.894043 where: bonds (distance) C4'-P energy: -66.300 bonds (distance) P-C4' energy: -72.791 flat angles C4'-P-C4' energy: -98.929 flat angles P-C4'-P energy: -59.564 tors. eta vs tors. theta energy: -87.311 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: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1284.762889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.762889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.086667 (E_RNA) where: Base-Base interactions energy: -912.013 where: short stacking energy: -362.007 Base-Backbone interact. energy: 0.242 local terms energy: -379.316562 where: bonds (distance) C4'-P energy: -76.478 bonds (distance) P-C4' energy: -68.745 flat angles C4'-P-C4' energy: -86.301 flat angles P-C4'-P energy: -57.801 tors. eta vs tors. theta energy: -89.991 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1258.960125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.960125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.374108 (E_RNA) where: Base-Base interactions energy: -894.259 where: short stacking energy: -343.427 Base-Backbone interact. energy: -2.085 local terms energy: -364.030819 where: bonds (distance) C4'-P energy: -78.687 bonds (distance) P-C4' energy: -76.439 flat angles C4'-P-C4' energy: -79.043 flat angles P-C4'-P energy: -47.878 tors. eta vs tors. theta energy: -81.984 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: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1138.694859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.694859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.401109 (E_RNA) where: Base-Base interactions energy: -795.317 where: short stacking energy: -311.763 Base-Backbone interact. energy: -0.082 local terms energy: -352.002219 where: bonds (distance) C4'-P energy: -74.293 bonds (distance) P-C4' energy: -79.199 flat angles C4'-P-C4' energy: -79.791 flat angles P-C4'-P energy: -52.159 tors. eta vs tors. theta energy: -66.560 Dist. restrs. and SS energy: 8.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1156.114150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.114150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.911109 (E_RNA) where: Base-Base interactions energy: -788.261 where: short stacking energy: -296.288 Base-Backbone interact. energy: 1.113 local terms energy: -378.762838 where: bonds (distance) C4'-P energy: -80.166 bonds (distance) P-C4' energy: -74.374 flat angles C4'-P-C4' energy: -100.268 flat angles P-C4'-P energy: -50.742 tors. eta vs tors. theta energy: -73.213 Dist. restrs. and SS energy: 9.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -941.560367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.560367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.825077 (E_RNA) where: Base-Base interactions energy: -641.523 where: short stacking energy: -265.711 Base-Backbone interact. energy: -2.765 local terms energy: -315.537358 where: bonds (distance) C4'-P energy: -80.360 bonds (distance) P-C4' energy: -62.029 flat angles C4'-P-C4' energy: -79.543 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -60.151 Dist. restrs. and SS energy: 18.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1592.643287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.643287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.064573 (E_RNA) where: Base-Base interactions energy: -1132.346 where: short stacking energy: -418.506 Base-Backbone interact. energy: -1.315 local terms energy: -461.403503 where: bonds (distance) C4'-P energy: -91.106 bonds (distance) P-C4' energy: -90.956 flat angles C4'-P-C4' energy: -101.880 flat angles P-C4'-P energy: -66.703 tors. eta vs tors. theta energy: -110.758 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1564.678063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.678063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.037282 (E_RNA) where: Base-Base interactions energy: -1095.434 where: short stacking energy: -446.597 Base-Backbone interact. energy: -1.121 local terms energy: -470.481939 where: bonds (distance) C4'-P energy: -91.104 bonds (distance) P-C4' energy: -88.361 flat angles C4'-P-C4' energy: -101.667 flat angles P-C4'-P energy: -58.357 tors. eta vs tors. theta energy: -130.993 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1495.977242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.977242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.641505 (E_RNA) where: Base-Base interactions energy: -1056.686 where: short stacking energy: -408.519 Base-Backbone interact. energy: -0.654 local terms energy: -439.301787 where: bonds (distance) C4'-P energy: -90.854 bonds (distance) P-C4' energy: -86.004 flat angles C4'-P-C4' energy: -95.388 flat angles P-C4'-P energy: -63.985 tors. eta vs tors. theta energy: -103.072 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1446.384428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.384428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.781723 (E_RNA) where: Base-Base interactions energy: -1018.457 where: short stacking energy: -397.308 Base-Backbone interact. energy: -1.327 local terms energy: -429.997989 where: bonds (distance) C4'-P energy: -77.394 bonds (distance) P-C4' energy: -86.442 flat angles C4'-P-C4' energy: -96.728 flat angles P-C4'-P energy: -65.787 tors. eta vs tors. theta energy: -103.647 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1358.411163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.411163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.424998 (E_RNA) where: Base-Base interactions energy: -959.605 where: short stacking energy: -383.401 Base-Backbone interact. energy: -1.426 local terms energy: -398.394519 where: bonds (distance) C4'-P energy: -78.617 bonds (distance) P-C4' energy: -73.544 flat angles C4'-P-C4' energy: -89.728 flat angles P-C4'-P energy: -51.666 tors. eta vs tors. theta energy: -104.839 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1228.289232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.289232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.047467 (E_RNA) where: Base-Base interactions energy: -857.631 where: short stacking energy: -328.237 Base-Backbone interact. energy: -2.078 local terms energy: -371.339056 where: bonds (distance) C4'-P energy: -80.985 bonds (distance) P-C4' energy: -71.325 flat angles C4'-P-C4' energy: -72.798 flat angles P-C4'-P energy: -58.112 tors. eta vs tors. theta energy: -88.119 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: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1251.270364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.270364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.389333 (E_RNA) where: Base-Base interactions energy: -885.928 where: short stacking energy: -354.928 Base-Backbone interact. energy: -2.564 local terms energy: -368.896917 where: bonds (distance) C4'-P energy: -76.234 bonds (distance) P-C4' energy: -75.061 flat angles C4'-P-C4' energy: -80.283 flat angles P-C4'-P energy: -57.175 tors. eta vs tors. theta energy: -80.144 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1145.044525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.044525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.750877 (E_RNA) where: Base-Base interactions energy: -796.364 where: short stacking energy: -306.279 Base-Backbone interact. energy: 3.187 local terms energy: -359.573813 where: bonds (distance) C4'-P energy: -79.706 bonds (distance) P-C4' energy: -76.674 flat angles C4'-P-C4' energy: -83.464 flat angles P-C4'-P energy: -48.576 tors. eta vs tors. theta energy: -71.154 Dist. restrs. and SS energy: 7.706 (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: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1088.627715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.627715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.847283 (E_RNA) where: Base-Base interactions energy: -770.695 where: short stacking energy: -290.902 Base-Backbone interact. energy: -0.550 local terms energy: -329.601612 where: bonds (distance) C4'-P energy: -57.131 bonds (distance) P-C4' energy: -64.496 flat angles C4'-P-C4' energy: -88.420 flat angles P-C4'-P energy: -51.785 tors. eta vs tors. theta energy: -67.771 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: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -970.808576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.808576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.653409 (E_RNA) where: Base-Base interactions energy: -690.324 where: short stacking energy: -253.315 Base-Backbone interact. energy: 1.734 local terms energy: -301.063375 where: bonds (distance) C4'-P energy: -73.263 bonds (distance) P-C4' energy: -65.575 flat angles C4'-P-C4' energy: -64.552 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -59.934 Dist. restrs. and SS energy: 18.845 (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: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1611.680466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.680466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.235721 (E_RNA) where: Base-Base interactions energy: -1138.042 where: short stacking energy: -430.522 Base-Backbone interact. energy: -3.116 local terms energy: -472.077729 where: bonds (distance) C4'-P energy: -92.809 bonds (distance) P-C4' energy: -95.580 flat angles C4'-P-C4' energy: -104.643 flat angles P-C4'-P energy: -64.156 tors. eta vs tors. theta energy: -114.890 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: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1604.715109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.715109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.434539 (E_RNA) where: Base-Base interactions energy: -1122.568 where: short stacking energy: -440.910 Base-Backbone interact. energy: -1.191 local terms energy: -485.676367 where: bonds (distance) C4'-P energy: -90.903 bonds (distance) P-C4' energy: -88.534 flat angles C4'-P-C4' energy: -107.686 flat angles P-C4'-P energy: -72.359 tors. eta vs tors. theta energy: -126.194 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1508.147651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.147651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.903641 (E_RNA) where: Base-Base interactions energy: -1078.397 where: short stacking energy: -421.330 Base-Backbone interact. energy: 4.262 local terms energy: -437.767869 where: bonds (distance) C4'-P energy: -84.305 bonds (distance) P-C4' energy: -90.017 flat angles C4'-P-C4' energy: -92.373 flat angles P-C4'-P energy: -63.627 tors. eta vs tors. theta energy: -107.445 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1459.761260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.761260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.956574 (E_RNA) where: Base-Base interactions energy: -1037.786 where: short stacking energy: -402.883 Base-Backbone interact. energy: -0.957 local terms energy: -422.214295 where: bonds (distance) C4'-P energy: -86.423 bonds (distance) P-C4' energy: -72.264 flat angles C4'-P-C4' energy: -95.548 flat angles P-C4'-P energy: -65.796 tors. eta vs tors. theta energy: -102.183 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1351.397979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.397979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.963126 (E_RNA) where: Base-Base interactions energy: -961.587 where: short stacking energy: -369.669 Base-Backbone interact. energy: -0.929 local terms energy: -390.446965 where: bonds (distance) C4'-P energy: -72.084 bonds (distance) P-C4' energy: -79.771 flat angles C4'-P-C4' energy: -89.546 flat angles P-C4'-P energy: -54.996 tors. eta vs tors. theta energy: -94.049 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: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1234.943771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.943771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.888387 (E_RNA) where: Base-Base interactions energy: -840.804 where: short stacking energy: -318.231 Base-Backbone interact. energy: 0.719 local terms energy: -395.803278 where: bonds (distance) C4'-P energy: -80.622 bonds (distance) P-C4' energy: -89.556 flat angles C4'-P-C4' energy: -92.061 flat angles P-C4'-P energy: -54.542 tors. eta vs tors. theta energy: -79.022 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1242.271295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.271295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.676098 (E_RNA) where: Base-Base interactions energy: -869.919 where: short stacking energy: -349.175 Base-Backbone interact. energy: 3.089 local terms energy: -382.846631 where: bonds (distance) C4'-P energy: -74.267 bonds (distance) P-C4' energy: -87.084 flat angles C4'-P-C4' energy: -86.603 flat angles P-C4'-P energy: -48.355 tors. eta vs tors. theta energy: -86.537 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: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1178.756256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.756256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.189602 (E_RNA) where: Base-Base interactions energy: -835.457 where: short stacking energy: -329.655 Base-Backbone interact. energy: -1.791 local terms energy: -347.941062 where: bonds (distance) C4'-P energy: -67.546 bonds (distance) P-C4' energy: -79.163 flat angles C4'-P-C4' energy: -77.206 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -85.193 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1113.819170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.819170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.394369 (E_RNA) where: Base-Base interactions energy: -778.526 where: short stacking energy: -318.312 Base-Backbone interact. energy: 1.741 local terms energy: -344.609377 where: bonds (distance) C4'-P energy: -76.421 bonds (distance) P-C4' energy: -73.973 flat angles C4'-P-C4' energy: -67.818 flat angles P-C4'-P energy: -51.597 tors. eta vs tors. theta energy: -74.799 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -926.017052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.017052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.364172 (E_RNA) where: Base-Base interactions energy: -640.827 where: short stacking energy: -237.672 Base-Backbone interact. energy: -0.092 local terms energy: -304.445177 where: bonds (distance) C4'-P energy: -66.543 bonds (distance) P-C4' energy: -77.158 flat angles C4'-P-C4' energy: -61.513 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: 19.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1607.670414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.670414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.049675 (E_RNA) where: Base-Base interactions energy: -1125.545 where: short stacking energy: -450.160 Base-Backbone interact. energy: -3.162 local terms energy: -480.343157 where: bonds (distance) C4'-P energy: -107.505 bonds (distance) P-C4' energy: -85.745 flat angles C4'-P-C4' energy: -98.552 flat angles P-C4'-P energy: -63.139 tors. eta vs tors. theta energy: -125.402 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1561.846380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.846380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.129550 (E_RNA) where: Base-Base interactions energy: -1110.210 where: short stacking energy: -435.840 Base-Backbone interact. energy: -1.396 local terms energy: -453.523927 where: bonds (distance) C4'-P energy: -94.824 bonds (distance) P-C4' energy: -88.639 flat angles C4'-P-C4' energy: -91.702 flat angles P-C4'-P energy: -58.519 tors. eta vs tors. theta energy: -119.840 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1526.713628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.713628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.554036 (E_RNA) where: Base-Base interactions energy: -1093.682 where: short stacking energy: -418.140 Base-Backbone interact. energy: -2.017 local terms energy: -434.855253 where: bonds (distance) C4'-P energy: -87.083 bonds (distance) P-C4' energy: -77.995 flat angles C4'-P-C4' energy: -93.612 flat angles P-C4'-P energy: -63.945 tors. eta vs tors. theta energy: -112.220 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1449.594201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.594201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.590191 (E_RNA) where: Base-Base interactions energy: -1011.689 where: short stacking energy: -380.526 Base-Backbone interact. energy: 1.137 local terms energy: -440.038462 where: bonds (distance) C4'-P energy: -85.329 bonds (distance) P-C4' energy: -98.577 flat angles C4'-P-C4' energy: -89.179 flat angles P-C4'-P energy: -61.352 tors. eta vs tors. theta energy: -105.601 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1389.792247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.792247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.524651 (E_RNA) where: Base-Base interactions energy: -972.574 where: short stacking energy: -387.237 Base-Backbone interact. energy: -3.055 local terms energy: -414.896185 where: bonds (distance) C4'-P energy: -81.281 bonds (distance) P-C4' energy: -86.340 flat angles C4'-P-C4' energy: -91.342 flat angles P-C4'-P energy: -63.066 tors. eta vs tors. theta energy: -92.868 Dist. restrs. and SS energy: 0.732 (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: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1257.574081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.574081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.970928 (E_RNA) where: Base-Base interactions energy: -876.753 where: short stacking energy: -336.913 Base-Backbone interact. energy: -0.246 local terms energy: -385.971914 where: bonds (distance) C4'-P energy: -78.849 bonds (distance) P-C4' energy: -80.574 flat angles C4'-P-C4' energy: -70.195 flat angles P-C4'-P energy: -72.764 tors. eta vs tors. theta energy: -83.590 Dist. restrs. and SS energy: 5.397 (S_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: 173 Temperature: 1.200000 Total energy: -1238.292010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.292010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.238019 (E_RNA) where: Base-Base interactions energy: -861.013 where: short stacking energy: -341.410 Base-Backbone interact. energy: 4.326 local terms energy: -382.550704 where: bonds (distance) C4'-P energy: -67.136 bonds (distance) P-C4' energy: -77.900 flat angles C4'-P-C4' energy: -86.496 flat angles P-C4'-P energy: -62.180 tors. eta vs tors. theta energy: -88.839 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1156.913101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.913101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.354776 (E_RNA) where: Base-Base interactions energy: -815.993 where: short stacking energy: -322.055 Base-Backbone interact. energy: -1.589 local terms energy: -344.772461 where: bonds (distance) C4'-P energy: -76.606 bonds (distance) P-C4' energy: -57.383 flat angles C4'-P-C4' energy: -82.009 flat angles P-C4'-P energy: -65.116 tors. eta vs tors. theta energy: -63.659 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: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1105.967056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.967056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.238404 (E_RNA) where: Base-Base interactions energy: -760.644 where: short stacking energy: -303.233 Base-Backbone interact. energy: 0.059 local terms energy: -350.653032 where: bonds (distance) C4'-P energy: -83.875 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -90.234 flat angles P-C4'-P energy: -44.838 tors. eta vs tors. theta energy: -78.497 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: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -933.969123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.969123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.927531 (E_RNA) where: Base-Base interactions energy: -647.312 where: short stacking energy: -243.236 Base-Backbone interact. energy: -1.784 local terms energy: -303.831340 where: bonds (distance) C4'-P energy: -69.640 bonds (distance) P-C4' energy: -64.523 flat angles C4'-P-C4' energy: -79.627 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -53.953 Dist. restrs. and SS energy: 18.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1604.956537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.956537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.014032 (E_RNA) where: Base-Base interactions energy: -1145.331 where: short stacking energy: -457.567 Base-Backbone interact. energy: -3.042 local terms energy: -457.641264 where: bonds (distance) C4'-P energy: -76.695 bonds (distance) P-C4' energy: -96.959 flat angles C4'-P-C4' energy: -100.200 flat angles P-C4'-P energy: -58.960 tors. eta vs tors. theta energy: -124.827 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1591.976680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.976680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.662806 (E_RNA) where: Base-Base interactions energy: -1145.486 where: short stacking energy: -450.052 Base-Backbone interact. energy: 2.561 local terms energy: -450.738004 where: bonds (distance) C4'-P energy: -91.211 bonds (distance) P-C4' energy: -75.339 flat angles C4'-P-C4' energy: -99.296 flat angles P-C4'-P energy: -64.180 tors. eta vs tors. theta energy: -120.712 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1548.302549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.302549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.782820 (E_RNA) where: Base-Base interactions energy: -1126.271 where: short stacking energy: -438.440 Base-Backbone interact. energy: 0.741 local terms energy: -427.253115 where: bonds (distance) C4'-P energy: -72.394 bonds (distance) P-C4' energy: -81.094 flat angles C4'-P-C4' energy: -93.915 flat angles P-C4'-P energy: -65.704 tors. eta vs tors. theta energy: -114.147 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1466.616804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.616804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.373407 (E_RNA) where: Base-Base interactions energy: -1043.269 where: short stacking energy: -407.676 Base-Backbone interact. energy: -1.268 local terms energy: -422.835816 where: bonds (distance) C4'-P energy: -79.221 bonds (distance) P-C4' energy: -68.938 flat angles C4'-P-C4' energy: -103.541 flat angles P-C4'-P energy: -66.731 tors. eta vs tors. theta energy: -104.405 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1362.513617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.513617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.919050 (E_RNA) where: Base-Base interactions energy: -950.513 where: short stacking energy: -374.737 Base-Backbone interact. energy: -1.822 local terms energy: -411.583496 where: bonds (distance) C4'-P energy: -77.792 bonds (distance) P-C4' energy: -80.830 flat angles C4'-P-C4' energy: -96.863 flat angles P-C4'-P energy: -64.417 tors. eta vs tors. theta energy: -91.680 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: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1306.058801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.058801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.329763 (E_RNA) where: Base-Base interactions energy: -902.248 where: short stacking energy: -366.321 Base-Backbone interact. energy: -2.340 local terms energy: -408.741596 where: bonds (distance) C4'-P energy: -87.577 bonds (distance) P-C4' energy: -81.275 flat angles C4'-P-C4' energy: -94.849 flat angles P-C4'-P energy: -58.516 tors. eta vs tors. theta energy: -86.525 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1202.161396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.161396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.450057 (E_RNA) where: Base-Base interactions energy: -838.788 where: short stacking energy: -320.267 Base-Backbone interact. energy: -2.181 local terms energy: -362.481158 where: bonds (distance) C4'-P energy: -82.063 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -80.440 flat angles P-C4'-P energy: -50.274 tors. eta vs tors. theta energy: -75.448 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1210.504987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.504987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.577811 (E_RNA) where: Base-Base interactions energy: -854.883 where: short stacking energy: -300.794 Base-Backbone interact. energy: 1.184 local terms energy: -361.878162 where: bonds (distance) C4'-P energy: -64.125 bonds (distance) P-C4' energy: -82.191 flat angles C4'-P-C4' energy: -81.369 flat angles P-C4'-P energy: -61.538 tors. eta vs tors. theta energy: -72.655 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1100.901510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.901510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.861845 (E_RNA) where: Base-Base interactions energy: -774.022 where: short stacking energy: -299.106 Base-Backbone interact. energy: 3.893 local terms energy: -336.733671 where: bonds (distance) C4'-P energy: -70.483 bonds (distance) P-C4' energy: -73.879 flat angles C4'-P-C4' energy: -67.645 flat angles P-C4'-P energy: -47.827 tors. eta vs tors. theta energy: -76.900 Dist. restrs. and SS energy: 5.960 (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: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -985.560875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.560875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.587144 (E_RNA) where: Base-Base interactions energy: -668.997 where: short stacking energy: -259.689 Base-Backbone interact. energy: 1.103 local terms energy: -333.693551 where: bonds (distance) C4'-P energy: -76.773 bonds (distance) P-C4' energy: -71.354 flat angles C4'-P-C4' energy: -79.951 flat angles P-C4'-P energy: -45.468 tors. eta vs tors. theta energy: -60.148 Dist. restrs. and SS energy: 16.026 (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: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1595.636028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.636028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.977200 (E_RNA) where: Base-Base interactions energy: -1144.392 where: short stacking energy: -464.406 Base-Backbone interact. energy: -4.167 local terms energy: -449.418379 where: bonds (distance) C4'-P energy: -82.268 bonds (distance) P-C4' energy: -93.434 flat angles C4'-P-C4' energy: -100.572 flat angles P-C4'-P energy: -52.018 tors. eta vs tors. theta energy: -121.127 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: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1562.592623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.592623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.577213 (E_RNA) where: Base-Base interactions energy: -1089.896 where: short stacking energy: -428.786 Base-Backbone interact. energy: -1.827 local terms energy: -471.854562 where: bonds (distance) C4'-P energy: -86.140 bonds (distance) P-C4' energy: -97.630 flat angles C4'-P-C4' energy: -100.864 flat angles P-C4'-P energy: -63.631 tors. eta vs tors. theta energy: -123.590 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1536.012797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.012797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.497275 (E_RNA) where: Base-Base interactions energy: -1084.189 where: short stacking energy: -426.781 Base-Backbone interact. energy: -0.885 local terms energy: -455.423653 where: bonds (distance) C4'-P energy: -91.249 bonds (distance) P-C4' energy: -82.808 flat angles C4'-P-C4' energy: -99.264 flat angles P-C4'-P energy: -67.518 tors. eta vs tors. theta energy: -114.586 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1445.773535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.773535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.309246 (E_RNA) where: Base-Base interactions energy: -1063.699 where: short stacking energy: -405.381 Base-Backbone interact. energy: 1.883 local terms energy: -385.493834 where: bonds (distance) C4'-P energy: -82.091 bonds (distance) P-C4' energy: -89.186 flat angles C4'-P-C4' energy: -78.835 flat angles P-C4'-P energy: -48.021 tors. eta vs tors. theta energy: -87.361 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1388.698431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.698431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.512588 (E_RNA) where: Base-Base interactions energy: -976.120 where: short stacking energy: -361.466 Base-Backbone interact. energy: -1.254 local terms energy: -412.138342 where: bonds (distance) C4'-P energy: -71.180 bonds (distance) P-C4' energy: -78.820 flat angles C4'-P-C4' energy: -96.743 flat angles P-C4'-P energy: -65.457 tors. eta vs tors. theta energy: -99.939 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: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1305.997085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.997085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.840439 (E_RNA) where: Base-Base interactions energy: -916.781 where: short stacking energy: -359.599 Base-Backbone interact. energy: 0.250 local terms energy: -396.309393 where: bonds (distance) C4'-P energy: -77.993 bonds (distance) P-C4' energy: -85.995 flat angles C4'-P-C4' energy: -86.557 flat angles P-C4'-P energy: -61.237 tors. eta vs tors. theta energy: -84.527 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1185.782481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.782481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.033251 (E_RNA) where: Base-Base interactions energy: -827.953 where: short stacking energy: -316.658 Base-Backbone interact. energy: 1.617 local terms energy: -360.697587 where: bonds (distance) C4'-P energy: -81.402 bonds (distance) P-C4' energy: -76.839 flat angles C4'-P-C4' energy: -91.614 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -66.955 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1230.107454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.107454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.205584 (E_RNA) where: Base-Base interactions energy: -855.632 where: short stacking energy: -345.003 Base-Backbone interact. energy: -0.437 local terms energy: -377.137123 where: bonds (distance) C4'-P energy: -73.453 bonds (distance) P-C4' energy: -75.558 flat angles C4'-P-C4' energy: -87.550 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -96.075 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1066.717419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.717419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.125282 (E_RNA) where: Base-Base interactions energy: -747.977 where: short stacking energy: -309.117 Base-Backbone interact. energy: -0.202 local terms energy: -329.945868 where: bonds (distance) C4'-P energy: -73.505 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -76.439 flat angles P-C4'-P energy: -46.589 tors. eta vs tors. theta energy: -76.698 Dist. restrs. and SS energy: 11.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1018.424253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.424253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.465801 (E_RNA) where: Base-Base interactions energy: -694.872 where: short stacking energy: -270.821 Base-Backbone interact. energy: 1.061 local terms energy: -333.654656 where: bonds (distance) C4'-P energy: -63.836 bonds (distance) P-C4' energy: -79.556 flat angles C4'-P-C4' energy: -79.267 flat angles P-C4'-P energy: -52.492 tors. eta vs tors. theta energy: -58.503 Dist. restrs. and SS energy: 9.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1591.176240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.176240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.989174 (E_RNA) where: Base-Base interactions energy: -1112.531 where: short stacking energy: -425.644 Base-Backbone interact. energy: -2.199 local terms energy: -478.259193 where: bonds (distance) C4'-P energy: -98.060 bonds (distance) P-C4' energy: -95.241 flat angles C4'-P-C4' energy: -100.493 flat angles P-C4'-P energy: -59.326 tors. eta vs tors. theta energy: -125.139 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: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1593.635092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.635092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.757170 (E_RNA) where: Base-Base interactions energy: -1129.629 where: short stacking energy: -434.501 Base-Backbone interact. energy: -4.359 local terms energy: -460.769082 where: bonds (distance) C4'-P energy: -90.132 bonds (distance) P-C4' energy: -88.598 flat angles C4'-P-C4' energy: -95.702 flat angles P-C4'-P energy: -61.696 tors. eta vs tors. theta energy: -124.641 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1486.475828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.475828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.717410 (E_RNA) where: Base-Base interactions energy: -1043.603 where: short stacking energy: -395.218 Base-Backbone interact. energy: -2.084 local terms energy: -442.031331 where: bonds (distance) C4'-P energy: -85.861 bonds (distance) P-C4' energy: -85.089 flat angles C4'-P-C4' energy: -97.419 flat angles P-C4'-P energy: -66.441 tors. eta vs tors. theta energy: -107.221 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1482.485475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.485475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.815810 (E_RNA) where: Base-Base interactions energy: -1048.908 where: short stacking energy: -419.696 Base-Backbone interact. energy: -3.107 local terms energy: -436.801201 where: bonds (distance) C4'-P energy: -91.257 bonds (distance) P-C4' energy: -96.131 flat angles C4'-P-C4' energy: -89.662 flat angles P-C4'-P energy: -56.899 tors. eta vs tors. theta energy: -102.851 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1383.338704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.338704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.076496 (E_RNA) where: Base-Base interactions energy: -976.144 where: short stacking energy: -374.774 Base-Backbone interact. energy: -2.133 local terms energy: -405.799807 where: bonds (distance) C4'-P energy: -67.980 bonds (distance) P-C4' energy: -86.257 flat angles C4'-P-C4' energy: -92.218 flat angles P-C4'-P energy: -68.061 tors. eta vs tors. theta energy: -91.284 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1287.264646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.264646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.919992 (E_RNA) where: Base-Base interactions energy: -903.519 where: short stacking energy: -363.059 Base-Backbone interact. energy: -1.441 local terms energy: -388.959680 where: bonds (distance) C4'-P energy: -73.881 bonds (distance) P-C4' energy: -93.048 flat angles C4'-P-C4' energy: -88.077 flat angles P-C4'-P energy: -55.419 tors. eta vs tors. theta energy: -78.535 Dist. restrs. and SS energy: 6.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1242.163260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.163260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.353141 (E_RNA) where: Base-Base interactions energy: -874.340 where: short stacking energy: -332.265 Base-Backbone interact. energy: 0.706 local terms energy: -371.719903 where: bonds (distance) C4'-P energy: -76.140 bonds (distance) P-C4' energy: -73.662 flat angles C4'-P-C4' energy: -88.511 flat angles P-C4'-P energy: -47.029 tors. eta vs tors. theta energy: -86.379 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1166.437019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.437019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.882540 (E_RNA) where: Base-Base interactions energy: -803.942 where: short stacking energy: -299.848 Base-Backbone interact. energy: 1.240 local terms energy: -365.180335 where: bonds (distance) C4'-P energy: -82.750 bonds (distance) P-C4' energy: -80.942 flat angles C4'-P-C4' energy: -75.817 flat angles P-C4'-P energy: -60.126 tors. eta vs tors. theta energy: -65.545 Dist. restrs. and SS energy: 1.446 (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: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1069.204504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.204504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.865469 (E_RNA) where: Base-Base interactions energy: -720.007 where: short stacking energy: -294.183 Base-Backbone interact. energy: -1.724 local terms energy: -359.134905 where: bonds (distance) C4'-P energy: -79.191 bonds (distance) P-C4' energy: -77.135 flat angles C4'-P-C4' energy: -81.602 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -74.786 Dist. restrs. and SS energy: 11.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -933.535801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.535801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.725202 (E_RNA) where: Base-Base interactions energy: -649.917 where: short stacking energy: -276.727 Base-Backbone interact. energy: -0.168 local terms energy: -300.640841 where: bonds (distance) C4'-P energy: -57.283 bonds (distance) P-C4' energy: -80.024 flat angles C4'-P-C4' energy: -62.955 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -56.759 Dist. restrs. and SS energy: 17.189 (S_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: 177 Temperature: 0.900000 Total energy: -1602.016038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.016038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.657305 (E_RNA) where: Base-Base interactions energy: -1116.212 where: short stacking energy: -424.164 Base-Backbone interact. energy: -1.739 local terms energy: -485.706300 where: bonds (distance) C4'-P energy: -86.066 bonds (distance) P-C4' energy: -104.080 flat angles C4'-P-C4' energy: -105.008 flat angles P-C4'-P energy: -74.614 tors. eta vs tors. theta energy: -115.938 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: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1572.211042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.211042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.010606 (E_RNA) where: Base-Base interactions energy: -1097.112 where: short stacking energy: -439.391 Base-Backbone interact. energy: -0.919 local terms energy: -476.979876 where: bonds (distance) C4'-P energy: -91.824 bonds (distance) P-C4' energy: -101.570 flat angles C4'-P-C4' energy: -92.163 flat angles P-C4'-P energy: -71.935 tors. eta vs tors. theta energy: -119.488 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1485.015897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.015897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.066506 (E_RNA) where: Base-Base interactions energy: -1043.652 where: short stacking energy: -385.793 Base-Backbone interact. energy: -4.037 local terms energy: -438.377330 where: bonds (distance) C4'-P energy: -88.318 bonds (distance) P-C4' energy: -92.140 flat angles C4'-P-C4' energy: -100.719 flat angles P-C4'-P energy: -54.019 tors. eta vs tors. theta energy: -103.182 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1529.116481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.116481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.263386 (E_RNA) where: Base-Base interactions energy: -1060.715 where: short stacking energy: -431.512 Base-Backbone interact. energy: -1.639 local terms energy: -471.910186 where: bonds (distance) C4'-P energy: -98.207 bonds (distance) P-C4' energy: -86.709 flat angles C4'-P-C4' energy: -98.756 flat angles P-C4'-P energy: -72.003 tors. eta vs tors. theta energy: -116.236 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: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1415.769409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.769409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.967743 (E_RNA) where: Base-Base interactions energy: -988.312 where: short stacking energy: -383.358 Base-Backbone interact. energy: -2.069 local terms energy: -426.587190 where: bonds (distance) C4'-P energy: -93.380 bonds (distance) P-C4' energy: -81.166 flat angles C4'-P-C4' energy: -90.022 flat angles P-C4'-P energy: -64.483 tors. eta vs tors. theta energy: -97.537 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1309.385816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.385816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.916539 (E_RNA) where: Base-Base interactions energy: -927.305 where: short stacking energy: -364.887 Base-Backbone interact. energy: -1.344 local terms energy: -388.268265 where: bonds (distance) C4'-P energy: -77.683 bonds (distance) P-C4' energy: -77.281 flat angles C4'-P-C4' energy: -87.065 flat angles P-C4'-P energy: -57.071 tors. eta vs tors. theta energy: -89.168 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1264.251145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.251145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.347399 (E_RNA) where: Base-Base interactions energy: -913.580 where: short stacking energy: -361.372 Base-Backbone interact. energy: -0.469 local terms energy: -358.298412 where: bonds (distance) C4'-P energy: -57.550 bonds (distance) P-C4' energy: -73.875 flat angles C4'-P-C4' energy: -89.140 flat angles P-C4'-P energy: -48.164 tors. eta vs tors. theta energy: -89.570 Dist. restrs. and SS energy: 8.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1192.390460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.390460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.048493 (E_RNA) where: Base-Base interactions energy: -824.217 where: short stacking energy: -333.927 Base-Backbone interact. energy: -0.228 local terms energy: -369.603723 where: bonds (distance) C4'-P energy: -71.750 bonds (distance) P-C4' energy: -82.733 flat angles C4'-P-C4' energy: -85.320 flat angles P-C4'-P energy: -55.353 tors. eta vs tors. theta energy: -74.448 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: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1090.049504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.049504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.266843 (E_RNA) where: Base-Base interactions energy: -746.538 where: short stacking energy: -316.721 Base-Backbone interact. energy: 3.014 local terms energy: -352.742888 where: bonds (distance) C4'-P energy: -84.412 bonds (distance) P-C4' energy: -67.173 flat angles C4'-P-C4' energy: -78.051 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -79.988 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -955.132014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.132014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.399479 (E_RNA) where: Base-Base interactions energy: -652.244 where: short stacking energy: -244.640 Base-Backbone interact. energy: -2.534 local terms energy: -315.621868 where: bonds (distance) C4'-P energy: -70.683 bonds (distance) P-C4' energy: -78.655 flat angles C4'-P-C4' energy: -74.539 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 15.267 (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: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1606.533068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.533068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.727951 (E_RNA) where: Base-Base interactions energy: -1131.793 where: short stacking energy: -439.023 Base-Backbone interact. energy: 5.441 local terms energy: -481.375850 where: bonds (distance) C4'-P energy: -86.873 bonds (distance) P-C4' energy: -91.999 flat angles C4'-P-C4' energy: -113.504 flat angles P-C4'-P energy: -67.790 tors. eta vs tors. theta energy: -121.210 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1548.203084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.203084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.930872 (E_RNA) where: Base-Base interactions energy: -1071.733 where: short stacking energy: -425.828 Base-Backbone interact. energy: -3.064 local terms energy: -475.133179 where: bonds (distance) C4'-P energy: -94.903 bonds (distance) P-C4' energy: -95.746 flat angles C4'-P-C4' energy: -108.096 flat angles P-C4'-P energy: -66.278 tors. eta vs tors. theta energy: -110.111 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: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1521.693708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.693708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.154586 (E_RNA) where: Base-Base interactions energy: -1083.279 where: short stacking energy: -411.362 Base-Backbone interact. energy: -3.337 local terms energy: -440.538101 where: bonds (distance) C4'-P energy: -87.817 bonds (distance) P-C4' energy: -89.944 flat angles C4'-P-C4' energy: -90.890 flat angles P-C4'-P energy: -58.379 tors. eta vs tors. theta energy: -113.509 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1475.383823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.383823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.960477 (E_RNA) where: Base-Base interactions energy: -1066.189 where: short stacking energy: -388.139 Base-Backbone interact. energy: -1.564 local terms energy: -408.207479 where: bonds (distance) C4'-P energy: -78.083 bonds (distance) P-C4' energy: -86.770 flat angles C4'-P-C4' energy: -86.821 flat angles P-C4'-P energy: -57.061 tors. eta vs tors. theta energy: -99.472 Dist. restrs. and SS energy: 0.577 (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: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1391.110395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.110395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.799313 (E_RNA) where: Base-Base interactions energy: -982.451 where: short stacking energy: -378.662 Base-Backbone interact. energy: -2.948 local terms energy: -413.400923 where: bonds (distance) C4'-P energy: -80.389 bonds (distance) P-C4' energy: -84.096 flat angles C4'-P-C4' energy: -88.919 flat angles P-C4'-P energy: -55.326 tors. eta vs tors. theta energy: -104.671 Dist. restrs. and SS energy: 7.689 (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: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1356.499540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.499540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.461075 (E_RNA) where: Base-Base interactions energy: -964.398 where: short stacking energy: -349.357 Base-Backbone interact. energy: 5.531 local terms energy: -399.594599 where: bonds (distance) C4'-P energy: -81.864 bonds (distance) P-C4' energy: -89.732 flat angles C4'-P-C4' energy: -98.059 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -85.709 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: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1282.915592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.915592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.156059 (E_RNA) where: Base-Base interactions energy: -898.352 where: short stacking energy: -351.648 Base-Backbone interact. energy: -2.646 local terms energy: -384.157833 where: bonds (distance) C4'-P energy: -61.350 bonds (distance) P-C4' energy: -88.672 flat angles C4'-P-C4' energy: -90.636 flat angles P-C4'-P energy: -57.390 tors. eta vs tors. theta energy: -86.109 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1167.494752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.494752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.786463 (E_RNA) where: Base-Base interactions energy: -830.155 where: short stacking energy: -339.327 Base-Backbone interact. energy: 2.939 local terms energy: -342.570012 where: bonds (distance) C4'-P energy: -57.584 bonds (distance) P-C4' energy: -84.137 flat angles C4'-P-C4' energy: -83.794 flat angles P-C4'-P energy: -49.279 tors. eta vs tors. theta energy: -67.777 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1058.123051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.123051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.813554 (E_RNA) where: Base-Base interactions energy: -729.016 where: short stacking energy: -289.375 Base-Backbone interact. energy: -4.148 local terms energy: -334.649165 where: bonds (distance) C4'-P energy: -77.163 bonds (distance) P-C4' energy: -65.413 flat angles C4'-P-C4' energy: -72.965 flat angles P-C4'-P energy: -55.529 tors. eta vs tors. theta energy: -63.580 Dist. restrs. and SS energy: 9.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -966.234815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.234815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.786883 (E_RNA) where: Base-Base interactions energy: -698.226 where: short stacking energy: -287.335 Base-Backbone interact. energy: -0.570 local terms energy: -295.991167 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -86.157 flat angles C4'-P-C4' energy: -71.438 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -59.084 Dist. restrs. and SS energy: 28.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1600.680336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.680336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.064280 (E_RNA) where: Base-Base interactions energy: -1108.687 where: short stacking energy: -438.802 Base-Backbone interact. energy: 0.346 local terms energy: -493.723450 where: bonds (distance) C4'-P energy: -94.651 bonds (distance) P-C4' energy: -104.778 flat angles C4'-P-C4' energy: -103.141 flat angles P-C4'-P energy: -63.190 tors. eta vs tors. theta energy: -127.963 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1584.387191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.387191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.754150 (E_RNA) where: Base-Base interactions energy: -1121.810 where: short stacking energy: -423.779 Base-Backbone interact. energy: -1.562 local terms energy: -462.382493 where: bonds (distance) C4'-P energy: -88.103 bonds (distance) P-C4' energy: -98.810 flat angles C4'-P-C4' energy: -98.232 flat angles P-C4'-P energy: -59.088 tors. eta vs tors. theta energy: -118.149 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1528.937943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.937943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.069562 (E_RNA) where: Base-Base interactions energy: -1093.541 where: short stacking energy: -411.875 Base-Backbone interact. energy: 5.429 local terms energy: -443.957650 where: bonds (distance) C4'-P energy: -81.911 bonds (distance) P-C4' energy: -91.953 flat angles C4'-P-C4' energy: -99.739 flat angles P-C4'-P energy: -47.858 tors. eta vs tors. theta energy: -122.497 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1435.298851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.298851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.191679 (E_RNA) where: Base-Base interactions energy: -1027.685 where: short stacking energy: -418.911 Base-Backbone interact. energy: -3.629 local terms energy: -413.878100 where: bonds (distance) C4'-P energy: -79.570 bonds (distance) P-C4' energy: -73.863 flat angles C4'-P-C4' energy: -95.435 flat angles P-C4'-P energy: -59.214 tors. eta vs tors. theta energy: -105.797 Dist. restrs. and SS energy: 9.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1404.218759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.218759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.391135 (E_RNA) where: Base-Base interactions energy: -997.095 where: short stacking energy: -375.425 Base-Backbone interact. energy: -5.301 local terms energy: -402.994821 where: bonds (distance) C4'-P energy: -77.061 bonds (distance) P-C4' energy: -75.490 flat angles C4'-P-C4' energy: -100.960 flat angles P-C4'-P energy: -49.765 tors. eta vs tors. theta energy: -99.719 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: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1366.430309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.430309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.724436 (E_RNA) where: Base-Base interactions energy: -977.956 where: short stacking energy: -360.421 Base-Backbone interact. energy: 5.169 local terms energy: -394.938005 where: bonds (distance) C4'-P energy: -78.189 bonds (distance) P-C4' energy: -80.900 flat angles C4'-P-C4' energy: -84.009 flat angles P-C4'-P energy: -59.320 tors. eta vs tors. theta energy: -92.520 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1256.096909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.096909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.679546 (E_RNA) where: Base-Base interactions energy: -877.873 where: short stacking energy: -366.681 Base-Backbone interact. energy: -2.707 local terms energy: -386.099583 where: bonds (distance) C4'-P energy: -83.773 bonds (distance) P-C4' energy: -82.434 flat angles C4'-P-C4' energy: -90.436 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -88.988 Dist. restrs. and SS energy: 10.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1174.935883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.935883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.277019 (E_RNA) where: Base-Base interactions energy: -792.473 where: short stacking energy: -307.616 Base-Backbone interact. energy: 2.533 local terms energy: -386.336579 where: bonds (distance) C4'-P energy: -81.013 bonds (distance) P-C4' energy: -88.083 flat angles C4'-P-C4' energy: -91.237 flat angles P-C4'-P energy: -58.099 tors. eta vs tors. theta energy: -67.904 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1068.351424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.351424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.162262 (E_RNA) where: Base-Base interactions energy: -754.318 where: short stacking energy: -303.871 Base-Backbone interact. energy: -0.519 local terms energy: -319.325420 where: bonds (distance) C4'-P energy: -63.220 bonds (distance) P-C4' energy: -74.636 flat angles C4'-P-C4' energy: -77.585 flat angles P-C4'-P energy: -50.982 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -950.738436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.738436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.623397 (E_RNA) where: Base-Base interactions energy: -662.250 where: short stacking energy: -246.136 Base-Backbone interact. energy: 9.569 local terms energy: -316.942870 where: bonds (distance) C4'-P energy: -72.471 bonds (distance) P-C4' energy: -76.798 flat angles C4'-P-C4' energy: -72.541 flat angles P-C4'-P energy: -45.838 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 18.885 (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: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1594.977305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.977305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.946430 (E_RNA) where: Base-Base interactions energy: -1116.808 where: short stacking energy: -439.178 Base-Backbone interact. energy: -1.538 local terms energy: -477.600668 where: bonds (distance) C4'-P energy: -90.364 bonds (distance) P-C4' energy: -97.176 flat angles C4'-P-C4' energy: -106.368 flat angles P-C4'-P energy: -66.863 tors. eta vs tors. theta energy: -116.830 Dist. restrs. and SS energy: 0.969 (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: 180 Temperature: 0.950000 Total energy: -1573.142545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.142545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.128430 (E_RNA) where: Base-Base interactions energy: -1121.119 where: short stacking energy: -434.644 Base-Backbone interact. energy: -2.401 local terms energy: -452.608924 where: bonds (distance) C4'-P energy: -72.002 bonds (distance) P-C4' energy: -95.792 flat angles C4'-P-C4' energy: -107.022 flat angles P-C4'-P energy: -65.211 tors. eta vs tors. theta energy: -112.581 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1543.271567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.271567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.468972 (E_RNA) where: Base-Base interactions energy: -1085.574 where: short stacking energy: -414.668 Base-Backbone interact. energy: 0.375 local terms energy: -461.269599 where: bonds (distance) C4'-P energy: -89.296 bonds (distance) P-C4' energy: -88.058 flat angles C4'-P-C4' energy: -88.802 flat angles P-C4'-P energy: -76.658 tors. eta vs tors. theta energy: -118.457 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1428.123898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.123898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.171727 (E_RNA) where: Base-Base interactions energy: -1018.794 where: short stacking energy: -419.805 Base-Backbone interact. energy: -4.069 local terms energy: -416.308590 where: bonds (distance) C4'-P energy: -72.326 bonds (distance) P-C4' energy: -80.367 flat angles C4'-P-C4' energy: -93.148 flat angles P-C4'-P energy: -63.225 tors. eta vs tors. theta energy: -107.242 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: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1407.044169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.044169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.116276 (E_RNA) where: Base-Base interactions energy: -1013.904 where: short stacking energy: -375.169 Base-Backbone interact. energy: -0.690 local terms energy: -393.522318 where: bonds (distance) C4'-P energy: -83.933 bonds (distance) P-C4' energy: -82.965 flat angles C4'-P-C4' energy: -89.847 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -95.599 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1361.663899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.663899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.534192 (E_RNA) where: Base-Base interactions energy: -958.782 where: short stacking energy: -383.536 Base-Backbone interact. energy: 0.417 local terms energy: -404.169342 where: bonds (distance) C4'-P energy: -78.892 bonds (distance) P-C4' energy: -77.968 flat angles C4'-P-C4' energy: -90.671 flat angles P-C4'-P energy: -59.223 tors. eta vs tors. theta energy: -97.415 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: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1275.910394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.910394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.551030 (E_RNA) where: Base-Base interactions energy: -893.066 where: short stacking energy: -367.297 Base-Backbone interact. energy: -1.295 local terms energy: -389.189225 where: bonds (distance) C4'-P energy: -81.892 bonds (distance) P-C4' energy: -73.987 flat angles C4'-P-C4' energy: -92.775 flat angles P-C4'-P energy: -51.509 tors. eta vs tors. theta energy: -89.026 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: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1149.776984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.776984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.212215 (E_RNA) where: Base-Base interactions energy: -790.742 where: short stacking energy: -305.736 Base-Backbone interact. energy: -1.934 local terms energy: -358.536063 where: bonds (distance) C4'-P energy: -67.018 bonds (distance) P-C4' energy: -90.361 flat angles C4'-P-C4' energy: -86.048 flat angles P-C4'-P energy: -48.521 tors. eta vs tors. theta energy: -66.589 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: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1060.749419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.749419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.336789 (E_RNA) where: Base-Base interactions energy: -751.406 where: short stacking energy: -316.263 Base-Backbone interact. energy: -4.420 local terms energy: -311.510450 where: bonds (distance) C4'-P energy: -74.697 bonds (distance) P-C4' energy: -65.494 flat angles C4'-P-C4' energy: -64.753 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -68.790 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -911.635408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.635408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.917724 (E_RNA) where: Base-Base interactions energy: -629.792 where: short stacking energy: -250.904 Base-Backbone interact. energy: 6.425 local terms energy: -311.551028 where: bonds (distance) C4'-P energy: -74.805 bonds (distance) P-C4' energy: -80.371 flat angles C4'-P-C4' energy: -72.059 flat angles P-C4'-P energy: -46.291 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 23.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1601.615811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.615811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.518934 (E_RNA) where: Base-Base interactions energy: -1128.311 where: short stacking energy: -433.503 Base-Backbone interact. energy: -1.466 local terms energy: -473.742509 where: bonds (distance) C4'-P energy: -91.680 bonds (distance) P-C4' energy: -87.935 flat angles C4'-P-C4' energy: -103.039 flat angles P-C4'-P energy: -70.208 tors. eta vs tors. theta energy: -120.880 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: 181 Temperature: 0.950000 Total energy: -1537.519141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.519141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.326095 (E_RNA) where: Base-Base interactions energy: -1045.613 where: short stacking energy: -416.891 Base-Backbone interact. energy: -4.239 local terms energy: -490.474005 where: bonds (distance) C4'-P energy: -94.903 bonds (distance) P-C4' energy: -95.307 flat angles C4'-P-C4' energy: -108.536 flat angles P-C4'-P energy: -72.206 tors. eta vs tors. theta energy: -119.522 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: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1521.491907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.491907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.817253 (E_RNA) where: Base-Base interactions energy: -1092.816 where: short stacking energy: -435.457 Base-Backbone interact. energy: -0.851 local terms energy: -432.150221 where: bonds (distance) C4'-P energy: -70.243 bonds (distance) P-C4' energy: -89.606 flat angles C4'-P-C4' energy: -95.885 flat angles P-C4'-P energy: -60.302 tors. eta vs tors. theta energy: -116.114 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: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1380.584305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.584305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.010404 (E_RNA) where: Base-Base interactions energy: -950.522 where: short stacking energy: -403.474 Base-Backbone interact. energy: 1.857 local terms energy: -433.346274 where: bonds (distance) C4'-P energy: -83.906 bonds (distance) P-C4' energy: -92.841 flat angles C4'-P-C4' energy: -93.376 flat angles P-C4'-P energy: -62.648 tors. eta vs tors. theta energy: -100.575 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1390.142808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.142808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.448857 (E_RNA) where: Base-Base interactions energy: -1000.493 where: short stacking energy: -372.874 Base-Backbone interact. energy: 1.691 local terms energy: -400.647010 where: bonds (distance) C4'-P energy: -76.943 bonds (distance) P-C4' energy: -78.569 flat angles C4'-P-C4' energy: -88.599 flat angles P-C4'-P energy: -62.292 tors. eta vs tors. theta energy: -94.242 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: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1383.689631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.689631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.411033 (E_RNA) where: Base-Base interactions energy: -968.079 where: short stacking energy: -362.416 Base-Backbone interact. energy: -1.808 local terms energy: -418.523709 where: bonds (distance) C4'-P energy: -87.987 bonds (distance) P-C4' energy: -82.001 flat angles C4'-P-C4' energy: -88.173 flat angles P-C4'-P energy: -59.615 tors. eta vs tors. theta energy: -100.749 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1262.706083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.706083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.749519 (E_RNA) where: Base-Base interactions energy: -864.050 where: short stacking energy: -338.273 Base-Backbone interact. energy: 0.810 local terms energy: -402.509148 where: bonds (distance) C4'-P energy: -79.409 bonds (distance) P-C4' energy: -96.070 flat angles C4'-P-C4' energy: -86.984 flat angles P-C4'-P energy: -58.649 tors. eta vs tors. theta energy: -81.397 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1163.718755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.718755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.746208 (E_RNA) where: Base-Base interactions energy: -831.143 where: short stacking energy: -321.244 Base-Backbone interact. energy: 3.422 local terms energy: -338.025059 where: bonds (distance) C4'-P energy: -76.685 bonds (distance) P-C4' energy: -78.722 flat angles C4'-P-C4' energy: -70.815 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -69.773 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: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1062.371858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.371858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.062624 (E_RNA) where: Base-Base interactions energy: -726.098 where: short stacking energy: -274.823 Base-Backbone interact. energy: -1.022 local terms energy: -346.943009 where: bonds (distance) C4'-P energy: -68.550 bonds (distance) P-C4' energy: -76.988 flat angles C4'-P-C4' energy: -75.585 flat angles P-C4'-P energy: -48.739 tors. eta vs tors. theta energy: -77.082 Dist. restrs. and SS energy: 11.691 (S_DIST_RNA) chem. 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: -910.777522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.777522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.613054 (E_RNA) where: Base-Base interactions energy: -630.340 where: short stacking energy: -235.413 Base-Backbone interact. energy: 0.685 local terms energy: -301.957767 where: bonds (distance) C4'-P energy: -68.870 bonds (distance) P-C4' energy: -65.426 flat angles C4'-P-C4' energy: -73.973 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 20.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1611.547371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.547371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.416852 (E_RNA) where: Base-Base interactions energy: -1144.825 where: short stacking energy: -457.692 Base-Backbone interact. energy: -0.550 local terms energy: -468.042079 where: bonds (distance) C4'-P energy: -83.862 bonds (distance) P-C4' energy: -96.243 flat angles C4'-P-C4' energy: -105.088 flat angles P-C4'-P energy: -57.916 tors. eta vs tors. theta energy: -124.933 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: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1564.140841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.140841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.453735 (E_RNA) where: Base-Base interactions energy: -1101.442 where: short stacking energy: -441.534 Base-Backbone interact. energy: -2.557 local terms energy: -461.454719 where: bonds (distance) C4'-P energy: -88.270 bonds (distance) P-C4' energy: -81.287 flat angles C4'-P-C4' energy: -98.566 flat angles P-C4'-P energy: -70.564 tors. eta vs tors. theta energy: -122.767 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1535.545926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.545926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.196086 (E_RNA) where: Base-Base interactions energy: -1093.405 where: short stacking energy: -425.094 Base-Backbone interact. energy: -4.257 local terms energy: -441.534219 where: bonds (distance) C4'-P energy: -75.893 bonds (distance) P-C4' energy: -86.243 flat angles C4'-P-C4' energy: -92.087 flat angles P-C4'-P energy: -71.700 tors. eta vs tors. theta energy: -115.610 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1406.316731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.316731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.226410 (E_RNA) where: Base-Base interactions energy: -977.509 where: short stacking energy: -395.359 Base-Backbone interact. energy: 0.266 local terms energy: -429.983127 where: bonds (distance) C4'-P energy: -83.387 bonds (distance) P-C4' energy: -78.104 flat angles C4'-P-C4' energy: -102.780 flat angles P-C4'-P energy: -66.300 tors. eta vs tors. theta energy: -99.411 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: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1390.243359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.243359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.924418 (E_RNA) where: Base-Base interactions energy: -1000.537 where: short stacking energy: -394.993 Base-Backbone interact. energy: 2.590 local terms energy: -398.977232 where: bonds (distance) C4'-P energy: -76.763 bonds (distance) P-C4' energy: -87.565 flat angles C4'-P-C4' energy: -72.080 flat angles P-C4'-P energy: -59.308 tors. eta vs tors. theta energy: -103.261 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: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1341.314569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.314569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.144534 (E_RNA) where: Base-Base interactions energy: -950.111 where: short stacking energy: -377.223 Base-Backbone interact. energy: -2.203 local terms energy: -390.830591 where: bonds (distance) C4'-P energy: -69.590 bonds (distance) P-C4' energy: -88.584 flat angles C4'-P-C4' energy: -94.998 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -96.310 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1249.671851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.671851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.524243 (E_RNA) where: Base-Base interactions energy: -876.895 where: short stacking energy: -347.147 Base-Backbone interact. energy: -0.614 local terms energy: -382.014618 where: bonds (distance) C4'-P energy: -71.321 bonds (distance) P-C4' energy: -83.911 flat angles C4'-P-C4' energy: -73.109 flat angles P-C4'-P energy: -72.003 tors. eta vs tors. theta energy: -81.670 Dist. restrs. and SS energy: 9.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1161.508082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.508082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.343565 (E_RNA) where: Base-Base interactions energy: -801.909 where: short stacking energy: -314.206 Base-Backbone interact. energy: -2.823 local terms energy: -357.610980 where: bonds (distance) C4'-P energy: -89.568 bonds (distance) P-C4' energy: -64.026 flat angles C4'-P-C4' energy: -86.114 flat angles P-C4'-P energy: -54.308 tors. eta vs tors. theta energy: -63.595 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1064.072330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.072330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.471954 (E_RNA) where: Base-Base interactions energy: -735.081 where: short stacking energy: -278.475 Base-Backbone interact. energy: 3.381 local terms energy: -342.772600 where: bonds (distance) C4'-P energy: -74.751 bonds (distance) P-C4' energy: -87.304 flat angles C4'-P-C4' energy: -90.088 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 10.400 (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: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -893.548415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.548415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.504861 (E_RNA) where: Base-Base interactions energy: -597.330 where: short stacking energy: -263.293 Base-Backbone interact. energy: -2.023 local terms energy: -313.151122 where: bonds (distance) C4'-P energy: -78.013 bonds (distance) P-C4' energy: -64.319 flat angles C4'-P-C4' energy: -72.356 flat angles P-C4'-P energy: -54.556 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 18.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1589.636928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.636928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.016420 (E_RNA) where: Base-Base interactions energy: -1114.946 where: short stacking energy: -415.673 Base-Backbone interact. energy: -1.536 local terms energy: -474.534527 where: bonds (distance) C4'-P energy: -94.394 bonds (distance) P-C4' energy: -93.441 flat angles C4'-P-C4' energy: -99.678 flat angles P-C4'-P energy: -69.534 tors. eta vs tors. theta energy: -117.488 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1594.454112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.454112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.590324 (E_RNA) where: Base-Base interactions energy: -1122.795 where: short stacking energy: -446.398 Base-Backbone interact. energy: -1.645 local terms energy: -475.149806 where: bonds (distance) C4'-P energy: -90.835 bonds (distance) P-C4' energy: -79.800 flat angles C4'-P-C4' energy: -105.031 flat angles P-C4'-P energy: -72.261 tors. eta vs tors. theta energy: -127.223 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1518.458695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.458695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.286334 (E_RNA) where: Base-Base interactions energy: -1074.187 where: short stacking energy: -432.570 Base-Backbone interact. energy: -2.541 local terms energy: -444.558396 where: bonds (distance) C4'-P energy: -76.823 bonds (distance) P-C4' energy: -97.218 flat angles C4'-P-C4' energy: -87.902 flat angles P-C4'-P energy: -55.911 tors. eta vs tors. theta energy: -126.704 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1413.051838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.051838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.336391 (E_RNA) where: Base-Base interactions energy: -1003.597 where: short stacking energy: -393.144 Base-Backbone interact. energy: 2.692 local terms energy: -413.430900 where: bonds (distance) C4'-P energy: -88.629 bonds (distance) P-C4' energy: -67.839 flat angles C4'-P-C4' energy: -85.289 flat angles P-C4'-P energy: -64.616 tors. eta vs tors. theta energy: -107.059 Dist. restrs. and SS energy: 1.285 (S_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: 183 Temperature: 1.100000 Total energy: -1362.051139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.051139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.371817 (E_RNA) where: Base-Base interactions energy: -957.941 where: short stacking energy: -363.478 Base-Backbone interact. energy: -2.209 local terms energy: -411.222028 where: bonds (distance) C4'-P energy: -88.271 bonds (distance) P-C4' energy: -84.315 flat angles C4'-P-C4' energy: -92.698 flat angles P-C4'-P energy: -56.721 tors. eta vs tors. theta energy: -89.218 Dist. restrs. and SS energy: 9.321 (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: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1335.575580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.575580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.554829 (E_RNA) where: Base-Base interactions energy: -935.318 where: short stacking energy: -359.293 Base-Backbone interact. energy: 0.630 local terms energy: -401.866968 where: bonds (distance) C4'-P energy: -72.468 bonds (distance) P-C4' energy: -96.428 flat angles C4'-P-C4' energy: -82.031 flat angles P-C4'-P energy: -63.991 tors. eta vs tors. theta energy: -86.948 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1257.071602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.071602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.806655 (E_RNA) where: Base-Base interactions energy: -870.082 where: short stacking energy: -340.519 Base-Backbone interact. energy: 0.200 local terms energy: -395.924670 where: bonds (distance) C4'-P energy: -80.986 bonds (distance) P-C4' energy: -74.669 flat angles C4'-P-C4' energy: -79.337 flat angles P-C4'-P energy: -63.450 tors. eta vs tors. theta energy: -97.484 Dist. restrs. and SS energy: 8.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1130.524405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.524405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.647443 (E_RNA) where: Base-Base interactions energy: -781.474 where: short stacking energy: -313.873 Base-Backbone interact. energy: -1.465 local terms energy: -351.708842 where: bonds (distance) C4'-P energy: -88.335 bonds (distance) P-C4' energy: -72.735 flat angles C4'-P-C4' energy: -78.147 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -69.716 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1058.142741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.142741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.173026 (E_RNA) where: Base-Base interactions energy: -736.280 where: short stacking energy: -278.665 Base-Backbone interact. energy: 1.310 local terms energy: -331.203360 where: bonds (distance) C4'-P energy: -64.967 bonds (distance) P-C4' energy: -78.505 flat angles C4'-P-C4' energy: -65.877 flat angles P-C4'-P energy: -64.215 tors. eta vs tors. theta energy: -57.639 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -948.970069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.970069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.077411 (E_RNA) where: Base-Base interactions energy: -640.751 where: short stacking energy: -245.889 Base-Backbone interact. energy: 4.347 local terms energy: -333.673749 where: bonds (distance) C4'-P energy: -65.055 bonds (distance) P-C4' energy: -76.890 flat angles C4'-P-C4' energy: -80.953 flat angles P-C4'-P energy: -52.567 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: 21.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1611.838746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.838746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.011110 (E_RNA) where: Base-Base interactions energy: -1125.203 where: short stacking energy: -436.252 Base-Backbone interact. energy: -3.648 local terms energy: -484.160088 where: bonds (distance) C4'-P energy: -98.494 bonds (distance) P-C4' energy: -94.198 flat angles C4'-P-C4' energy: -103.492 flat angles P-C4'-P energy: -68.611 tors. eta vs tors. theta energy: -119.365 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: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1584.076932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.076932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.722047 (E_RNA) where: Base-Base interactions energy: -1101.712 where: short stacking energy: -420.444 Base-Backbone interact. energy: -1.797 local terms energy: -486.212378 where: bonds (distance) C4'-P energy: -91.298 bonds (distance) P-C4' energy: -97.544 flat angles C4'-P-C4' energy: -106.426 flat angles P-C4'-P energy: -77.322 tors. eta vs tors. theta energy: -113.622 Dist. restrs. and SS energy: 5.645 (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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1491.412771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.412771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.172211 (E_RNA) where: Base-Base interactions energy: -1049.614 where: short stacking energy: -416.016 Base-Backbone interact. energy: -1.675 local terms energy: -442.883522 where: bonds (distance) C4'-P energy: -77.578 bonds (distance) P-C4' energy: -91.890 flat angles C4'-P-C4' energy: -96.823 flat angles P-C4'-P energy: -59.076 tors. eta vs tors. theta energy: -117.516 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: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1395.242584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.242584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.401187 (E_RNA) where: Base-Base interactions energy: -974.662 where: short stacking energy: -404.266 Base-Backbone interact. energy: 2.753 local terms energy: -424.492222 where: bonds (distance) C4'-P energy: -79.544 bonds (distance) P-C4' energy: -86.888 flat angles C4'-P-C4' energy: -95.361 flat angles P-C4'-P energy: -58.074 tors. eta vs tors. theta energy: -104.625 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: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1351.224436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.224436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.989182 (E_RNA) where: Base-Base interactions energy: -944.375 where: short stacking energy: -366.925 Base-Backbone interact. energy: 1.568 local terms energy: -410.182711 where: bonds (distance) C4'-P energy: -79.732 bonds (distance) P-C4' energy: -94.863 flat angles C4'-P-C4' energy: -82.463 flat angles P-C4'-P energy: -62.160 tors. eta vs tors. theta energy: -90.965 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1266.164220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.164220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.232202 (E_RNA) where: Base-Base interactions energy: -882.552 where: short stacking energy: -350.983 Base-Backbone interact. energy: -4.123 local terms energy: -390.557110 where: bonds (distance) C4'-P energy: -81.588 bonds (distance) P-C4' energy: -75.097 flat angles C4'-P-C4' energy: -95.966 flat angles P-C4'-P energy: -58.449 tors. eta vs tors. theta energy: -79.456 Dist. restrs. and SS energy: 11.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1260.835189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.835189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.842428 (E_RNA) where: Base-Base interactions energy: -854.245 where: short stacking energy: -335.272 Base-Backbone interact. energy: -2.214 local terms energy: -409.383615 where: bonds (distance) C4'-P energy: -83.386 bonds (distance) P-C4' energy: -82.168 flat angles C4'-P-C4' energy: -94.106 flat angles P-C4'-P energy: -51.030 tors. eta vs tors. theta energy: -98.694 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1110.534477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.534477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.898179 (E_RNA) where: Base-Base interactions energy: -768.872 where: short stacking energy: -297.273 Base-Backbone interact. energy: -2.567 local terms energy: -343.459071 where: bonds (distance) C4'-P energy: -60.620 bonds (distance) P-C4' energy: -91.867 flat angles C4'-P-C4' energy: -80.956 flat angles P-C4'-P energy: -50.473 tors. eta vs tors. theta energy: -59.543 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: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1041.045098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.045098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.014398 (E_RNA) where: Base-Base interactions energy: -704.698 where: short stacking energy: -288.498 Base-Backbone interact. energy: -1.076 local terms energy: -344.240392 where: bonds (distance) C4'-P energy: -66.776 bonds (distance) P-C4' energy: -82.852 flat angles C4'-P-C4' energy: -68.100 flat angles P-C4'-P energy: -62.714 tors. eta vs tors. theta energy: -63.799 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: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -948.555455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.555455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.821552 (E_RNA) where: Base-Base interactions energy: -638.236 where: short stacking energy: -292.210 Base-Backbone interact. energy: 4.502 local terms energy: -336.086995 where: bonds (distance) C4'-P energy: -80.121 bonds (distance) P-C4' energy: -75.219 flat angles C4'-P-C4' energy: -63.173 flat angles P-C4'-P energy: -58.763 tors. eta vs tors. theta energy: -58.811 Dist. restrs. and SS energy: 21.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1593.079809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.079809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.735069 (E_RNA) where: Base-Base interactions energy: -1125.981 where: short stacking energy: -427.410 Base-Backbone interact. energy: 1.213 local terms energy: -469.967201 where: bonds (distance) C4'-P energy: -98.527 bonds (distance) P-C4' energy: -90.505 flat angles C4'-P-C4' energy: -94.250 flat angles P-C4'-P energy: -65.608 tors. eta vs tors. theta energy: -121.077 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1580.001382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.001382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.124451 (E_RNA) where: Base-Base interactions energy: -1122.100 where: short stacking energy: -429.741 Base-Backbone interact. energy: -2.329 local terms energy: -459.695932 where: bonds (distance) C4'-P energy: -72.076 bonds (distance) P-C4' energy: -88.706 flat angles C4'-P-C4' energy: -109.179 flat angles P-C4'-P energy: -73.418 tors. eta vs tors. theta energy: -116.317 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1505.522171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.522171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.782450 (E_RNA) where: Base-Base interactions energy: -1038.617 where: short stacking energy: -407.766 Base-Backbone interact. energy: -2.554 local terms energy: -468.611370 where: bonds (distance) C4'-P energy: -79.281 bonds (distance) P-C4' energy: -94.041 flat angles C4'-P-C4' energy: -101.610 flat angles P-C4'-P energy: -76.561 tors. eta vs tors. theta energy: -117.118 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: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1419.163259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.163259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.885803 (E_RNA) where: Base-Base interactions energy: -976.543 where: short stacking energy: -368.117 Base-Backbone interact. energy: -1.052 local terms energy: -443.291018 where: bonds (distance) C4'-P energy: -98.205 bonds (distance) P-C4' energy: -92.509 flat angles C4'-P-C4' energy: -95.741 flat angles P-C4'-P energy: -55.932 tors. eta vs tors. theta energy: -100.905 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: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1356.282510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.282510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.441056 (E_RNA) where: Base-Base interactions energy: -937.815 where: short stacking energy: -372.367 Base-Backbone interact. energy: -1.578 local terms energy: -418.048186 where: bonds (distance) C4'-P energy: -83.935 bonds (distance) P-C4' energy: -88.749 flat angles C4'-P-C4' energy: -92.945 flat angles P-C4'-P energy: -57.596 tors. eta vs tors. theta energy: -94.823 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: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1283.177667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.177667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.786395 (E_RNA) where: Base-Base interactions energy: -910.447 where: short stacking energy: -344.408 Base-Backbone interact. energy: -3.870 local terms energy: -376.469216 where: bonds (distance) C4'-P energy: -75.989 bonds (distance) P-C4' energy: -80.812 flat angles C4'-P-C4' energy: -92.509 flat angles P-C4'-P energy: -47.191 tors. eta vs tors. theta energy: -79.969 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1240.297937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.297937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.828503 (E_RNA) where: Base-Base interactions energy: -861.458 where: short stacking energy: -334.664 Base-Backbone interact. energy: -3.951 local terms energy: -379.419391 where: bonds (distance) C4'-P energy: -82.594 bonds (distance) P-C4' energy: -83.492 flat angles C4'-P-C4' energy: -77.003 flat angles P-C4'-P energy: -52.776 tors. eta vs tors. theta energy: -83.555 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1145.031248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.031248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.252300 (E_RNA) where: Base-Base interactions energy: -788.732 where: short stacking energy: -329.240 Base-Backbone interact. energy: 1.335 local terms energy: -362.855444 where: bonds (distance) C4'-P energy: -62.411 bonds (distance) P-C4' energy: -91.032 flat angles C4'-P-C4' energy: -73.004 flat angles P-C4'-P energy: -56.128 tors. eta vs tors. theta energy: -80.281 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: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1109.073590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.073590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.834887 (E_RNA) where: Base-Base interactions energy: -773.877 where: short stacking energy: -280.657 Base-Backbone interact. energy: -0.757 local terms energy: -338.200885 where: bonds (distance) C4'-P energy: -87.279 bonds (distance) P-C4' energy: -69.297 flat angles C4'-P-C4' energy: -81.415 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -62.118 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -941.599803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.599803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.428480 (E_RNA) where: Base-Base interactions energy: -663.002 where: short stacking energy: -248.732 Base-Backbone interact. energy: 8.084 local terms energy: -297.509969 where: bonds (distance) C4'-P energy: -68.452 bonds (distance) P-C4' energy: -74.753 flat angles C4'-P-C4' energy: -77.911 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -39.450 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: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1583.826187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.826187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.553143 (E_RNA) where: Base-Base interactions energy: -1135.647 where: short stacking energy: -435.602 Base-Backbone interact. energy: -3.947 local terms energy: -445.959400 where: bonds (distance) C4'-P energy: -75.749 bonds (distance) P-C4' energy: -83.697 flat angles C4'-P-C4' energy: -89.580 flat angles P-C4'-P energy: -64.077 tors. eta vs tors. theta energy: -132.857 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: 186 Temperature: 0.950000 Total energy: -1575.454597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.454597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.452897 (E_RNA) where: Base-Base interactions energy: -1095.860 where: short stacking energy: -452.344 Base-Backbone interact. energy: -2.930 local terms energy: -479.662047 where: bonds (distance) C4'-P energy: -87.192 bonds (distance) P-C4' energy: -91.950 flat angles C4'-P-C4' energy: -111.675 flat angles P-C4'-P energy: -71.574 tors. eta vs tors. theta energy: -117.271 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1528.766494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.766494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.071018 (E_RNA) where: Base-Base interactions energy: -1065.889 where: short stacking energy: -409.268 Base-Backbone interact. energy: -1.868 local terms energy: -463.314418 where: bonds (distance) C4'-P energy: -93.204 bonds (distance) P-C4' energy: -87.292 flat angles C4'-P-C4' energy: -100.847 flat angles P-C4'-P energy: -69.966 tors. eta vs tors. theta energy: -112.006 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: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1414.212162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.212162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.754562 (E_RNA) where: Base-Base interactions energy: -1011.767 where: short stacking energy: -390.557 Base-Backbone interact. energy: -1.708 local terms energy: -402.280154 where: bonds (distance) C4'-P energy: -86.279 bonds (distance) P-C4' energy: -85.137 flat angles C4'-P-C4' energy: -89.078 flat angles P-C4'-P energy: -46.681 tors. eta vs tors. theta energy: -95.105 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1398.168049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.168049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.916924 (E_RNA) where: Base-Base interactions energy: -993.569 where: short stacking energy: -393.900 Base-Backbone interact. energy: -2.884 local terms energy: -403.463791 where: bonds (distance) C4'-P energy: -74.607 bonds (distance) P-C4' energy: -79.394 flat angles C4'-P-C4' energy: -94.477 flat angles P-C4'-P energy: -58.751 tors. eta vs tors. theta energy: -96.235 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1308.178672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.178672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.667932 (E_RNA) where: Base-Base interactions energy: -928.855 where: short stacking energy: -349.294 Base-Backbone interact. energy: -1.371 local terms energy: -386.442715 where: bonds (distance) C4'-P energy: -86.820 bonds (distance) P-C4' energy: -76.265 flat angles C4'-P-C4' energy: -86.309 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -93.298 Dist. restrs. and SS energy: 8.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1261.721947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.721947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.803312 (E_RNA) where: Base-Base interactions energy: -881.513 where: short stacking energy: -340.141 Base-Backbone interact. energy: 1.001 local terms energy: -386.290997 where: bonds (distance) C4'-P energy: -83.740 bonds (distance) P-C4' energy: -74.878 flat angles C4'-P-C4' energy: -78.736 flat angles P-C4'-P energy: -55.290 tors. eta vs tors. theta energy: -93.648 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: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1142.708275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.708275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.582214 (E_RNA) where: Base-Base interactions energy: -789.523 where: short stacking energy: -307.256 Base-Backbone interact. energy: 4.660 local terms energy: -366.719186 where: bonds (distance) C4'-P energy: -83.749 bonds (distance) P-C4' energy: -79.768 flat angles C4'-P-C4' energy: -80.294 flat angles P-C4'-P energy: -48.040 tors. eta vs tors. theta energy: -74.869 Dist. restrs. and SS energy: 8.874 (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: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1094.336232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.336232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.372926 (E_RNA) where: Base-Base interactions energy: -742.036 where: short stacking energy: -280.924 Base-Backbone interact. energy: 0.388 local terms energy: -357.724671 where: bonds (distance) C4'-P energy: -78.662 bonds (distance) P-C4' energy: -76.489 flat angles C4'-P-C4' energy: -76.573 flat angles P-C4'-P energy: -55.229 tors. eta vs tors. theta energy: -70.772 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -988.833229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.833229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.690231 (E_RNA) where: Base-Base interactions energy: -722.223 where: short stacking energy: -274.846 Base-Backbone interact. energy: -0.379 local terms energy: -281.087959 where: bonds (distance) C4'-P energy: -74.262 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -44.481 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 14.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1616.584879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.584879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.332993 (E_RNA) where: Base-Base interactions energy: -1141.401 where: short stacking energy: -459.230 Base-Backbone interact. energy: -0.824 local terms energy: -476.107922 where: bonds (distance) C4'-P energy: -90.123 bonds (distance) P-C4' energy: -95.160 flat angles C4'-P-C4' energy: -107.898 flat angles P-C4'-P energy: -67.469 tors. eta vs tors. theta energy: -115.458 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1571.570596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.570596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.992776 (E_RNA) where: Base-Base interactions energy: -1108.433 where: short stacking energy: -440.795 Base-Backbone interact. energy: -0.421 local terms energy: -467.138786 where: bonds (distance) C4'-P energy: -79.690 bonds (distance) P-C4' energy: -87.456 flat angles C4'-P-C4' energy: -106.083 flat angles P-C4'-P energy: -72.907 tors. eta vs tors. theta energy: -121.003 Dist. restrs. and SS energy: 4.422 (S_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: 187 Temperature: 1.000000 Total energy: -1522.133523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.133523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.709314 (E_RNA) where: Base-Base interactions energy: -1055.578 where: short stacking energy: -419.487 Base-Backbone interact. energy: 0.334 local terms energy: -470.465521 where: bonds (distance) C4'-P energy: -97.956 bonds (distance) P-C4' energy: -87.252 flat angles C4'-P-C4' energy: -99.839 flat angles P-C4'-P energy: -60.978 tors. eta vs tors. theta energy: -124.441 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1413.053897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.053897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.315222 (E_RNA) where: Base-Base interactions energy: -986.532 where: short stacking energy: -368.662 Base-Backbone interact. energy: 4.582 local terms energy: -432.365155 where: bonds (distance) C4'-P energy: -86.851 bonds (distance) P-C4' energy: -97.224 flat angles C4'-P-C4' energy: -98.158 flat angles P-C4'-P energy: -55.352 tors. eta vs tors. theta energy: -94.780 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1382.857584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.857584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.990610 (E_RNA) where: Base-Base interactions energy: -986.306 where: short stacking energy: -386.633 Base-Backbone interact. energy: 0.486 local terms energy: -398.170643 where: bonds (distance) C4'-P energy: -76.710 bonds (distance) P-C4' energy: -70.967 flat angles C4'-P-C4' energy: -91.452 flat angles P-C4'-P energy: -57.246 tors. eta vs tors. theta energy: -101.796 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1295.545283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.545283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.413200 (E_RNA) where: Base-Base interactions energy: -906.522 where: short stacking energy: -325.946 Base-Backbone interact. energy: 4.249 local terms energy: -402.141067 where: bonds (distance) C4'-P energy: -91.287 bonds (distance) P-C4' energy: -90.989 flat angles C4'-P-C4' energy: -79.266 flat angles P-C4'-P energy: -52.013 tors. eta vs tors. theta energy: -88.585 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: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1253.948727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.948727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.575749 (E_RNA) where: Base-Base interactions energy: -869.657 where: short stacking energy: -342.189 Base-Backbone interact. energy: -1.140 local terms energy: -385.778896 where: bonds (distance) C4'-P energy: -70.636 bonds (distance) P-C4' energy: -81.428 flat angles C4'-P-C4' energy: -86.938 flat angles P-C4'-P energy: -56.757 tors. eta vs tors. theta energy: -90.020 Dist. restrs. and SS energy: 2.627 (S_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: 187 Temperature: 1.250000 Total energy: -1125.926634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.926634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.162385 (E_RNA) where: Base-Base interactions energy: -768.936 where: short stacking energy: -299.858 Base-Backbone interact. energy: 3.637 local terms energy: -368.862619 where: bonds (distance) C4'-P energy: -71.956 bonds (distance) P-C4' energy: -92.225 flat angles C4'-P-C4' energy: -76.076 flat angles P-C4'-P energy: -44.493 tors. eta vs tors. theta energy: -84.112 Dist. restrs. and SS energy: 8.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1073.151697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.151697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.457445 (E_RNA) where: Base-Base interactions energy: -750.518 where: short stacking energy: -284.871 Base-Backbone interact. energy: 0.166 local terms energy: -326.105771 where: bonds (distance) C4'-P energy: -70.385 bonds (distance) P-C4' energy: -75.013 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -46.639 tors. eta vs tors. theta energy: -76.715 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: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -991.986945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.986945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.531969 (E_RNA) where: Base-Base interactions energy: -685.059 where: short stacking energy: -281.820 Base-Backbone interact. energy: -3.678 local terms energy: -317.794696 where: bonds (distance) C4'-P energy: -65.630 bonds (distance) P-C4' energy: -79.980 flat angles C4'-P-C4' energy: -65.844 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -63.366 Dist. restrs. and SS energy: 14.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1617.348253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.348253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.873286 (E_RNA) where: Base-Base interactions energy: -1143.274 where: short stacking energy: -426.173 Base-Backbone interact. energy: -3.239 local terms energy: -472.360197 where: bonds (distance) C4'-P energy: -88.968 bonds (distance) P-C4' energy: -92.881 flat angles C4'-P-C4' energy: -109.618 flat angles P-C4'-P energy: -60.173 tors. eta vs tors. theta energy: -120.719 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: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1580.211292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.211292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.428344 (E_RNA) where: Base-Base interactions energy: -1090.497 where: short stacking energy: -423.450 Base-Backbone interact. energy: -1.701 local terms energy: -492.230525 where: bonds (distance) C4'-P energy: -92.190 bonds (distance) P-C4' energy: -91.792 flat angles C4'-P-C4' energy: -107.475 flat angles P-C4'-P energy: -77.294 tors. eta vs tors. theta energy: -123.479 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1521.004398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.004398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.527580 (E_RNA) where: Base-Base interactions energy: -1065.057 where: short stacking energy: -410.460 Base-Backbone interact. energy: -2.057 local terms energy: -457.412879 where: bonds (distance) C4'-P energy: -77.317 bonds (distance) P-C4' energy: -91.837 flat angles C4'-P-C4' energy: -103.088 flat angles P-C4'-P energy: -73.352 tors. eta vs tors. theta energy: -111.819 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1434.429217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.429217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.398288 (E_RNA) where: Base-Base interactions energy: -993.458 where: short stacking energy: -388.181 Base-Backbone interact. energy: -1.251 local terms energy: -440.689315 where: bonds (distance) C4'-P energy: -77.763 bonds (distance) P-C4' energy: -97.390 flat angles C4'-P-C4' energy: -103.349 flat angles P-C4'-P energy: -54.287 tors. eta vs tors. theta energy: -107.900 Dist. restrs. and SS energy: 0.969 (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: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1331.043654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.043654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.641781 (E_RNA) where: Base-Base interactions energy: -948.576 where: short stacking energy: -355.063 Base-Backbone interact. energy: -2.936 local terms energy: -388.130518 where: bonds (distance) C4'-P energy: -82.022 bonds (distance) P-C4' energy: -71.899 flat angles C4'-P-C4' energy: -86.532 flat angles P-C4'-P energy: -57.430 tors. eta vs tors. theta energy: -90.248 Dist. restrs. and SS energy: 8.598 (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: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1373.625664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.625664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.125803 (E_RNA) where: Base-Base interactions energy: -973.170 where: short stacking energy: -393.893 Base-Backbone interact. energy: -4.219 local terms energy: -396.737057 where: bonds (distance) C4'-P energy: -70.681 bonds (distance) P-C4' energy: -93.487 flat angles C4'-P-C4' energy: -79.925 flat angles P-C4'-P energy: -52.544 tors. eta vs tors. theta energy: -100.100 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1239.873195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.873195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.313719 (E_RNA) where: Base-Base interactions energy: -840.236 where: short stacking energy: -339.406 Base-Backbone interact. energy: -2.046 local terms energy: -407.030910 where: bonds (distance) C4'-P energy: -86.642 bonds (distance) P-C4' energy: -78.279 flat angles C4'-P-C4' energy: -94.687 flat angles P-C4'-P energy: -60.228 tors. eta vs tors. theta energy: -87.195 Dist. restrs. and SS energy: 9.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1158.829231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.829231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.695727 (E_RNA) where: Base-Base interactions energy: -802.457 where: short stacking energy: -321.232 Base-Backbone interact. energy: -1.307 local terms energy: -361.931844 where: bonds (distance) C4'-P energy: -80.606 bonds (distance) P-C4' energy: -83.958 flat angles C4'-P-C4' energy: -84.053 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -74.455 Dist. restrs. and SS energy: 6.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1020.751765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.751765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.124571 (E_RNA) where: Base-Base interactions energy: -697.333 where: short stacking energy: -273.323 Base-Backbone interact. energy: -3.569 local terms energy: -337.223033 where: bonds (distance) C4'-P energy: -62.409 bonds (distance) P-C4' energy: -83.546 flat angles C4'-P-C4' energy: -69.671 flat angles P-C4'-P energy: -61.619 tors. eta vs tors. theta energy: -59.978 Dist. restrs. and SS energy: 17.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1082.836458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.836458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.292361 (E_RNA) where: Base-Base interactions energy: -763.419 where: short stacking energy: -294.426 Base-Backbone interact. energy: -1.867 local terms energy: -322.006867 where: bonds (distance) C4'-P energy: -64.467 bonds (distance) P-C4' energy: -84.617 flat angles C4'-P-C4' energy: -79.869 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -60.548 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1617.664153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.664153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.905738 (E_RNA) where: Base-Base interactions energy: -1143.280 where: short stacking energy: -439.864 Base-Backbone interact. energy: -1.914 local terms energy: -473.711973 where: bonds (distance) C4'-P energy: -83.171 bonds (distance) P-C4' energy: -96.937 flat angles C4'-P-C4' energy: -96.463 flat angles P-C4'-P energy: -74.653 tors. eta vs tors. theta energy: -122.487 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1592.794450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.794450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.935931 (E_RNA) where: Base-Base interactions energy: -1127.293 where: short stacking energy: -443.911 Base-Backbone interact. energy: -2.090 local terms energy: -467.552894 where: bonds (distance) C4'-P energy: -90.259 bonds (distance) P-C4' energy: -80.996 flat angles C4'-P-C4' energy: -107.735 flat angles P-C4'-P energy: -65.278 tors. eta vs tors. theta energy: -123.286 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1520.730857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.730857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.849659 (E_RNA) where: Base-Base interactions energy: -1051.834 where: short stacking energy: -414.125 Base-Backbone interact. energy: -2.403 local terms energy: -469.612227 where: bonds (distance) C4'-P energy: -89.135 bonds (distance) P-C4' energy: -91.301 flat angles C4'-P-C4' energy: -96.599 flat angles P-C4'-P energy: -66.007 tors. eta vs tors. theta energy: -126.571 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1452.017351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.017351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.339188 (E_RNA) where: Base-Base interactions energy: -1016.494 where: short stacking energy: -375.194 Base-Backbone interact. energy: -4.955 local terms energy: -431.890333 where: bonds (distance) C4'-P energy: -80.796 bonds (distance) P-C4' energy: -88.644 flat angles C4'-P-C4' energy: -91.922 flat angles P-C4'-P energy: -76.510 tors. eta vs tors. theta energy: -94.019 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: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1375.072655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.072655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.209605 (E_RNA) where: Base-Base interactions energy: -953.783 where: short stacking energy: -376.800 Base-Backbone interact. energy: -1.084 local terms energy: -431.342653 where: bonds (distance) C4'-P energy: -77.279 bonds (distance) P-C4' energy: -90.570 flat angles C4'-P-C4' energy: -94.797 flat angles P-C4'-P energy: -63.241 tors. eta vs tors. theta energy: -105.456 Dist. restrs. and SS energy: 11.137 (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: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1251.137588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.137588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.898700 (E_RNA) where: Base-Base interactions energy: -853.463 where: short stacking energy: -343.398 Base-Backbone interact. energy: -3.059 local terms energy: -399.376635 where: bonds (distance) C4'-P energy: -80.066 bonds (distance) P-C4' energy: -94.919 flat angles C4'-P-C4' energy: -89.295 flat angles P-C4'-P energy: -50.431 tors. eta vs tors. theta energy: -84.666 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1297.675516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.675516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.679077 (E_RNA) where: Base-Base interactions energy: -905.982 where: short stacking energy: -342.177 Base-Backbone interact. energy: -2.942 local terms energy: -390.754727 where: bonds (distance) C4'-P energy: -79.276 bonds (distance) P-C4' energy: -68.588 flat angles C4'-P-C4' energy: -90.466 flat angles P-C4'-P energy: -57.608 tors. eta vs tors. theta energy: -94.817 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1088.874664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.874664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.903949 (E_RNA) where: Base-Base interactions energy: -752.011 where: short stacking energy: -308.913 Base-Backbone interact. energy: 1.762 local terms energy: -345.655228 where: bonds (distance) C4'-P energy: -76.250 bonds (distance) P-C4' energy: -66.900 flat angles C4'-P-C4' energy: -86.253 flat angles P-C4'-P energy: -42.727 tors. eta vs tors. theta energy: -73.525 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1056.520396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.520396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.019527 (E_RNA) where: Base-Base interactions energy: -713.520 where: short stacking energy: -285.300 Base-Backbone interact. energy: 0.761 local terms energy: -352.260179 where: bonds (distance) C4'-P energy: -76.532 bonds (distance) P-C4' energy: -82.744 flat angles C4'-P-C4' energy: -86.890 flat angles P-C4'-P energy: -47.292 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: 8.499 (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: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1014.408946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.408946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.125132 (E_RNA) where: Base-Base interactions energy: -696.924 where: short stacking energy: -270.600 Base-Backbone interact. energy: -1.913 local terms energy: -323.288488 where: bonds (distance) C4'-P energy: -68.694 bonds (distance) P-C4' energy: -66.591 flat angles C4'-P-C4' energy: -82.701 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -60.808 Dist. restrs. and SS energy: 7.716 (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: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1618.690415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.690415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.205103 (E_RNA) where: Base-Base interactions energy: -1140.155 where: short stacking energy: -454.044 Base-Backbone interact. energy: -1.948 local terms energy: -478.101769 where: bonds (distance) C4'-P energy: -81.805 bonds (distance) P-C4' energy: -101.259 flat angles C4'-P-C4' energy: -96.156 flat angles P-C4'-P energy: -73.568 tors. eta vs tors. theta energy: -125.314 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1612.145885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.145885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.462780 (E_RNA) where: Base-Base interactions energy: -1128.206 where: short stacking energy: -440.785 Base-Backbone interact. energy: -3.816 local terms energy: -485.441053 where: bonds (distance) C4'-P energy: -88.415 bonds (distance) P-C4' energy: -97.178 flat angles C4'-P-C4' energy: -114.387 flat angles P-C4'-P energy: -66.284 tors. eta vs tors. theta energy: -119.177 Dist. restrs. and SS energy: 5.317 (S_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: 190 Temperature: 1.000000 Total energy: -1518.287764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.287764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.282723 (E_RNA) where: Base-Base interactions energy: -1049.816 where: short stacking energy: -431.242 Base-Backbone interact. energy: -2.097 local terms energy: -468.369399 where: bonds (distance) C4'-P energy: -97.700 bonds (distance) P-C4' energy: -90.692 flat angles C4'-P-C4' energy: -103.087 flat angles P-C4'-P energy: -53.538 tors. eta vs tors. theta energy: -123.353 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1469.858279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.858279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.061375 (E_RNA) where: Base-Base interactions energy: -1040.424 where: short stacking energy: -406.168 Base-Backbone interact. energy: -2.173 local terms energy: -428.463840 where: bonds (distance) C4'-P energy: -83.317 bonds (distance) P-C4' energy: -90.516 flat angles C4'-P-C4' energy: -100.324 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -98.381 Dist. restrs. and SS energy: 1.203 (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: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1410.070317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.070317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.148256 (E_RNA) where: Base-Base interactions energy: -991.160 where: short stacking energy: -387.816 Base-Backbone interact. energy: 1.853 local terms energy: -427.841819 where: bonds (distance) C4'-P energy: -89.429 bonds (distance) P-C4' energy: -85.308 flat angles C4'-P-C4' energy: -86.029 flat angles P-C4'-P energy: -64.170 tors. eta vs tors. theta energy: -102.907 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1293.342356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.342356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.216648 (E_RNA) where: Base-Base interactions energy: -927.704 where: short stacking energy: -344.515 Base-Backbone interact. energy: 6.812 local terms energy: -376.323723 where: bonds (distance) C4'-P energy: -74.225 bonds (distance) P-C4' energy: -88.981 flat angles C4'-P-C4' energy: -78.898 flat angles P-C4'-P energy: -49.739 tors. eta vs tors. theta energy: -84.481 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1296.795579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.795579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.732685 (E_RNA) where: Base-Base interactions energy: -918.206 where: short stacking energy: -352.700 Base-Backbone interact. energy: -0.216 local terms energy: -379.310432 where: bonds (distance) C4'-P energy: -66.496 bonds (distance) P-C4' energy: -71.734 flat angles C4'-P-C4' energy: -92.428 flat angles P-C4'-P energy: -54.984 tors. eta vs tors. theta energy: -93.668 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1094.408987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.408987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.633169 (E_RNA) where: Base-Base interactions energy: -755.061 where: short stacking energy: -307.800 Base-Backbone interact. energy: -1.482 local terms energy: -347.089378 where: bonds (distance) C4'-P energy: -83.834 bonds (distance) P-C4' energy: -78.581 flat angles C4'-P-C4' energy: -82.757 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -66.042 Dist. restrs. and SS energy: 9.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1109.764994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.764994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.260988 (E_RNA) where: Base-Base interactions energy: -777.616 where: short stacking energy: -314.778 Base-Backbone interact. energy: -2.275 local terms energy: -335.370408 where: bonds (distance) C4'-P energy: -83.912 bonds (distance) P-C4' energy: -69.008 flat angles C4'-P-C4' energy: -80.514 flat angles P-C4'-P energy: -46.187 tors. eta vs tors. theta energy: -55.750 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1002.565084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.565084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.492103 (E_RNA) where: Base-Base interactions energy: -700.138 where: short stacking energy: -262.680 Base-Backbone interact. energy: -1.367 local terms energy: -313.987385 where: bonds (distance) C4'-P energy: -73.383 bonds (distance) P-C4' energy: -66.549 flat angles C4'-P-C4' energy: -73.440 flat angles P-C4'-P energy: -56.047 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 12.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1627.088056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.088056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.783373 (E_RNA) where: Base-Base interactions energy: -1158.945 where: short stacking energy: -464.781 Base-Backbone interact. energy: -1.977 local terms energy: -467.862180 where: bonds (distance) C4'-P energy: -92.774 bonds (distance) P-C4' energy: -97.217 flat angles C4'-P-C4' energy: -89.262 flat angles P-C4'-P energy: -65.996 tors. eta vs tors. theta energy: -122.614 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: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1603.601356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.601356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.099021 (E_RNA) where: Base-Base interactions energy: -1124.322 where: short stacking energy: -446.171 Base-Backbone interact. energy: 2.906 local terms energy: -484.683033 where: bonds (distance) C4'-P energy: -94.484 bonds (distance) P-C4' energy: -94.885 flat angles C4'-P-C4' energy: -109.979 flat angles P-C4'-P energy: -65.957 tors. eta vs tors. theta energy: -119.377 Dist. restrs. and SS energy: 2.498 (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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1514.383555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.383555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.217809 (E_RNA) where: Base-Base interactions energy: -1047.398 where: short stacking energy: -420.426 Base-Backbone interact. energy: -0.700 local terms energy: -471.119983 where: bonds (distance) C4'-P energy: -89.457 bonds (distance) P-C4' energy: -88.687 flat angles C4'-P-C4' energy: -99.360 flat angles P-C4'-P energy: -65.105 tors. eta vs tors. theta energy: -128.511 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: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1467.331971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.331971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.587322 (E_RNA) where: Base-Base interactions energy: -1047.298 where: short stacking energy: -408.804 Base-Backbone interact. energy: -0.328 local terms energy: -421.962050 where: bonds (distance) C4'-P energy: -83.212 bonds (distance) P-C4' energy: -89.593 flat angles C4'-P-C4' energy: -89.218 flat angles P-C4'-P energy: -53.026 tors. eta vs tors. theta energy: -106.913 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1334.456196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.456196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.457492 (E_RNA) where: Base-Base interactions energy: -942.591 where: short stacking energy: -360.574 Base-Backbone interact. energy: -4.084 local terms energy: -401.782484 where: bonds (distance) C4'-P energy: -78.904 bonds (distance) P-C4' energy: -86.936 flat angles C4'-P-C4' energy: -95.059 flat angles P-C4'-P energy: -56.187 tors. eta vs tors. theta energy: -84.696 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: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1337.674099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.674099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.105025 (E_RNA) where: Base-Base interactions energy: -949.346 where: short stacking energy: -368.537 Base-Backbone interact. energy: -0.778 local terms energy: -388.980911 where: bonds (distance) C4'-P energy: -61.877 bonds (distance) P-C4' energy: -87.296 flat angles C4'-P-C4' energy: -95.608 flat angles P-C4'-P energy: -57.765 tors. eta vs tors. theta energy: -86.436 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1267.260704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.260704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.508804 (E_RNA) where: Base-Base interactions energy: -888.186 where: short stacking energy: -338.544 Base-Backbone interact. energy: -1.385 local terms energy: -381.937756 where: bonds (distance) C4'-P energy: -86.979 bonds (distance) P-C4' energy: -78.273 flat angles C4'-P-C4' energy: -71.006 flat angles P-C4'-P energy: -53.985 tors. eta vs tors. theta energy: -91.695 Dist. restrs. and SS energy: 4.248 (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: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1114.865946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.865946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.781601 (E_RNA) where: Base-Base interactions energy: -765.221 where: short stacking energy: -314.332 Base-Backbone interact. energy: 0.065 local terms energy: -357.625804 where: bonds (distance) C4'-P energy: -90.059 bonds (distance) P-C4' energy: -79.028 flat angles C4'-P-C4' energy: -84.020 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -71.441 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: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1066.833956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.833956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.618493 (E_RNA) where: Base-Base interactions energy: -737.406 where: short stacking energy: -289.964 Base-Backbone interact. energy: -1.262 local terms energy: -335.949696 where: bonds (distance) C4'-P energy: -67.920 bonds (distance) P-C4' energy: -71.967 flat angles C4'-P-C4' energy: -77.571 flat angles P-C4'-P energy: -54.472 tors. eta vs tors. theta energy: -64.019 Dist. restrs. and SS energy: 7.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1127.685532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.685532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.081032 (E_RNA) where: Base-Base interactions energy: -789.600 where: short stacking energy: -316.421 Base-Backbone interact. energy: -2.310 local terms energy: -341.170746 where: bonds (distance) C4'-P energy: -65.365 bonds (distance) P-C4' energy: -67.677 flat angles C4'-P-C4' energy: -82.790 flat angles P-C4'-P energy: -54.276 tors. eta vs tors. theta energy: -71.062 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1618.744939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.744939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.351114 (E_RNA) where: Base-Base interactions energy: -1133.224 where: short stacking energy: -445.912 Base-Backbone interact. energy: -2.564 local terms energy: -485.562793 where: bonds (distance) C4'-P energy: -97.516 bonds (distance) P-C4' energy: -94.809 flat angles C4'-P-C4' energy: -103.584 flat angles P-C4'-P energy: -62.424 tors. eta vs tors. theta energy: -127.230 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1592.902566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.902566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.502777 (E_RNA) where: Base-Base interactions energy: -1131.384 where: short stacking energy: -448.065 Base-Backbone interact. energy: -3.083 local terms energy: -462.036439 where: bonds (distance) C4'-P energy: -91.744 bonds (distance) P-C4' energy: -86.514 flat angles C4'-P-C4' energy: -98.263 flat angles P-C4'-P energy: -67.054 tors. eta vs tors. theta energy: -118.461 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1515.562502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.562502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.272499 (E_RNA) where: Base-Base interactions energy: -1067.083 where: short stacking energy: -407.087 Base-Backbone interact. energy: -2.222 local terms energy: -446.967343 where: bonds (distance) C4'-P energy: -85.275 bonds (distance) P-C4' energy: -95.658 flat angles C4'-P-C4' energy: -108.250 flat angles P-C4'-P energy: -56.601 tors. eta vs tors. theta energy: -101.183 Dist. restrs. and SS energy: 0.710 (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: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1476.257780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.257780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.633584 (E_RNA) where: Base-Base interactions energy: -1046.022 where: short stacking energy: -417.379 Base-Backbone interact. energy: -1.531 local terms energy: -432.079995 where: bonds (distance) C4'-P energy: -85.360 bonds (distance) P-C4' energy: -84.531 flat angles C4'-P-C4' energy: -83.934 flat angles P-C4'-P energy: -65.362 tors. eta vs tors. theta energy: -112.894 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1402.810937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.810937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.271171 (E_RNA) where: Base-Base interactions energy: -996.914 where: short stacking energy: -399.557 Base-Backbone interact. energy: 1.669 local terms energy: -409.026456 where: bonds (distance) C4'-P energy: -85.185 bonds (distance) P-C4' energy: -75.554 flat angles C4'-P-C4' energy: -89.417 flat angles P-C4'-P energy: -61.011 tors. eta vs tors. theta energy: -97.859 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1313.707279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.707279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.559574 (E_RNA) where: Base-Base interactions energy: -912.880 where: short stacking energy: -368.272 Base-Backbone interact. energy: -2.247 local terms energy: -405.432426 where: bonds (distance) C4'-P energy: -65.424 bonds (distance) P-C4' energy: -87.244 flat angles C4'-P-C4' energy: -95.695 flat angles P-C4'-P energy: -64.023 tors. eta vs tors. theta energy: -93.047 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1249.785172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.785172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.560159 (E_RNA) where: Base-Base interactions energy: -853.615 where: short stacking energy: -344.978 Base-Backbone interact. energy: -0.820 local terms energy: -402.125547 where: bonds (distance) C4'-P energy: -77.965 bonds (distance) P-C4' energy: -98.306 flat angles C4'-P-C4' energy: -73.192 flat angles P-C4'-P energy: -63.887 tors. eta vs tors. theta energy: -88.776 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: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1078.537285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.537285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.129180 (E_RNA) where: Base-Base interactions energy: -739.717 where: short stacking energy: -265.215 Base-Backbone interact. energy: 1.698 local terms energy: -351.110019 where: bonds (distance) C4'-P energy: -90.349 bonds (distance) P-C4' energy: -90.870 flat angles C4'-P-C4' energy: -76.506 flat angles P-C4'-P energy: -46.936 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 10.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1135.692930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.692930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.524505 (E_RNA) where: Base-Base interactions energy: -794.953 where: short stacking energy: -311.179 Base-Backbone interact. energy: 0.708 local terms energy: -357.279751 where: bonds (distance) C4'-P energy: -95.184 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -84.448 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -65.436 Dist. restrs. and SS energy: 15.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1045.572816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.572816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.059339 (E_RNA) where: Base-Base interactions energy: -714.618 where: short stacking energy: -290.918 Base-Backbone interact. energy: 0.879 local terms energy: -337.320919 where: bonds (distance) C4'-P energy: -74.996 bonds (distance) P-C4' energy: -80.066 flat angles C4'-P-C4' energy: -72.457 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -66.437 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1627.235131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.235131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.601009 (E_RNA) where: Base-Base interactions energy: -1147.866 where: short stacking energy: -463.196 Base-Backbone interact. energy: -1.242 local terms energy: -479.493097 where: bonds (distance) C4'-P energy: -92.427 bonds (distance) P-C4' energy: -86.596 flat angles C4'-P-C4' energy: -104.945 flat angles P-C4'-P energy: -76.924 tors. eta vs tors. theta energy: -118.601 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: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1591.707202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.707202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.983727 (E_RNA) where: Base-Base interactions energy: -1111.934 where: short stacking energy: -434.195 Base-Backbone interact. energy: -3.257 local terms energy: -480.793417 where: bonds (distance) C4'-P energy: -91.875 bonds (distance) P-C4' energy: -89.171 flat angles C4'-P-C4' energy: -99.004 flat angles P-C4'-P energy: -77.232 tors. eta vs tors. theta energy: -123.512 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: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1483.558469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.558469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.020368 (E_RNA) where: Base-Base interactions energy: -1047.897 where: short stacking energy: -413.647 Base-Backbone interact. energy: -0.368 local terms energy: -435.755169 where: bonds (distance) C4'-P energy: -81.843 bonds (distance) P-C4' energy: -81.957 flat angles C4'-P-C4' energy: -102.107 flat angles P-C4'-P energy: -61.869 tors. eta vs tors. theta energy: -107.979 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1434.491649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.491649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.071642 (E_RNA) where: Base-Base interactions energy: -997.576 where: short stacking energy: -384.869 Base-Backbone interact. energy: -2.443 local terms energy: -435.052194 where: bonds (distance) C4'-P energy: -82.842 bonds (distance) P-C4' energy: -93.340 flat angles C4'-P-C4' energy: -90.488 flat angles P-C4'-P energy: -63.435 tors. eta vs tors. theta energy: -104.946 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1456.663445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.663445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.082847 (E_RNA) where: Base-Base interactions energy: -985.531 where: short stacking energy: -390.027 Base-Backbone interact. energy: -1.769 local terms energy: -472.782767 where: bonds (distance) C4'-P energy: -93.409 bonds (distance) P-C4' energy: -90.641 flat angles C4'-P-C4' energy: -99.419 flat angles P-C4'-P energy: -68.532 tors. eta vs tors. theta energy: -120.782 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1305.212006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.212006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.019086 (E_RNA) where: Base-Base interactions energy: -927.506 where: short stacking energy: -365.703 Base-Backbone interact. energy: 2.974 local terms energy: -390.487028 where: bonds (distance) C4'-P energy: -81.090 bonds (distance) P-C4' energy: -85.599 flat angles C4'-P-C4' energy: -92.903 flat angles P-C4'-P energy: -55.129 tors. eta vs tors. theta energy: -75.767 Dist. restrs. and SS energy: 9.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1256.389835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.389835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.904648 (E_RNA) where: Base-Base interactions energy: -867.741 where: short stacking energy: -347.638 Base-Backbone interact. energy: 3.660 local terms energy: -401.823115 where: bonds (distance) C4'-P energy: -74.545 bonds (distance) P-C4' energy: -83.426 flat angles C4'-P-C4' energy: -89.010 flat angles P-C4'-P energy: -62.703 tors. eta vs tors. theta energy: -92.139 Dist. restrs. and SS energy: 9.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1185.291396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.291396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.083878 (E_RNA) where: Base-Base interactions energy: -829.827 where: short stacking energy: -342.033 Base-Backbone interact. energy: 0.811 local terms energy: -366.067085 where: bonds (distance) C4'-P energy: -77.619 bonds (distance) P-C4' energy: -82.854 flat angles C4'-P-C4' energy: -70.241 flat angles P-C4'-P energy: -56.409 tors. eta vs tors. theta energy: -78.944 Dist. restrs. and SS energy: 9.792 (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: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1023.114706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.114706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.837464 (E_RNA) where: Base-Base interactions energy: -736.560 where: short stacking energy: -274.890 Base-Backbone interact. energy: -5.039 local terms energy: -296.238561 where: bonds (distance) C4'-P energy: -66.058 bonds (distance) P-C4' energy: -80.079 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 14.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1031.143415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.143415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.330587 (E_RNA) where: Base-Base interactions energy: -744.002 where: short stacking energy: -278.498 Base-Backbone interact. energy: -0.997 local terms energy: -295.332001 where: bonds (distance) C4'-P energy: -77.990 bonds (distance) P-C4' energy: -67.853 flat angles C4'-P-C4' energy: -73.326 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 9.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1629.096817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.096817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.721107 (E_RNA) where: Base-Base interactions energy: -1167.533 where: short stacking energy: -450.393 Base-Backbone interact. energy: -4.770 local terms energy: -459.417809 where: bonds (distance) C4'-P energy: -78.571 bonds (distance) P-C4' energy: -88.924 flat angles C4'-P-C4' energy: -95.058 flat angles P-C4'-P energy: -78.302 tors. eta vs tors. theta energy: -118.563 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1591.492882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.492882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.332215 (E_RNA) where: Base-Base interactions energy: -1146.631 where: short stacking energy: -446.665 Base-Backbone interact. energy: -2.978 local terms energy: -445.723493 where: bonds (distance) C4'-P energy: -86.220 bonds (distance) P-C4' energy: -75.225 flat angles C4'-P-C4' energy: -101.052 flat angles P-C4'-P energy: -57.947 tors. eta vs tors. theta energy: -125.279 Dist. restrs. and SS energy: 3.839 (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: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1472.716947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.716947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.649616 (E_RNA) where: Base-Base interactions energy: -1027.621 where: short stacking energy: -406.207 Base-Backbone interact. energy: -1.813 local terms energy: -444.215039 where: bonds (distance) C4'-P energy: -78.062 bonds (distance) P-C4' energy: -89.947 flat angles C4'-P-C4' energy: -104.709 flat angles P-C4'-P energy: -67.237 tors. eta vs tors. theta energy: -104.260 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1457.566653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.566653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.512357 (E_RNA) where: Base-Base interactions energy: -1021.284 where: short stacking energy: -394.372 Base-Backbone interact. energy: -1.351 local terms energy: -435.877305 where: bonds (distance) C4'-P energy: -84.673 bonds (distance) P-C4' energy: -85.303 flat angles C4'-P-C4' energy: -97.035 flat angles P-C4'-P energy: -60.546 tors. eta vs tors. theta energy: -108.320 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1445.795766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.795766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.086207 (E_RNA) where: Base-Base interactions energy: -1016.380 where: short stacking energy: -390.657 Base-Backbone interact. energy: -1.022 local terms energy: -430.683654 where: bonds (distance) C4'-P energy: -86.869 bonds (distance) P-C4' energy: -83.013 flat angles C4'-P-C4' energy: -94.729 flat angles P-C4'-P energy: -53.881 tors. eta vs tors. theta energy: -112.191 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1289.623255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.623255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.852093 (E_RNA) where: Base-Base interactions energy: -913.732 where: short stacking energy: -368.474 Base-Backbone interact. energy: -1.418 local terms energy: -380.701672 where: bonds (distance) C4'-P energy: -83.763 bonds (distance) P-C4' energy: -75.061 flat angles C4'-P-C4' energy: -83.871 flat angles P-C4'-P energy: -48.868 tors. eta vs tors. theta energy: -89.139 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1259.479668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.479668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.857005 (E_RNA) where: Base-Base interactions energy: -857.342 where: short stacking energy: -339.326 Base-Backbone interact. energy: -0.759 local terms energy: -404.756598 where: bonds (distance) C4'-P energy: -78.857 bonds (distance) P-C4' energy: -84.685 flat angles C4'-P-C4' energy: -95.049 flat angles P-C4'-P energy: -53.948 tors. eta vs tors. theta energy: -92.216 Dist. restrs. and SS energy: 3.377 (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: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1154.777521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.777521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.963473 (E_RNA) where: Base-Base interactions energy: -830.731 where: short stacking energy: -327.894 Base-Backbone interact. energy: 4.593 local terms energy: -340.825130 where: bonds (distance) C4'-P energy: -73.876 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -74.138 flat angles P-C4'-P energy: -49.426 tors. eta vs tors. theta energy: -86.398 Dist. restrs. and SS energy: 12.186 (S_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: 194 Temperature: 1.300000 Total energy: -1049.281810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.281810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.322733 (E_RNA) where: Base-Base interactions energy: -750.816 where: short stacking energy: -295.074 Base-Backbone interact. energy: -0.830 local terms energy: -310.677249 where: bonds (distance) C4'-P energy: -77.349 bonds (distance) P-C4' energy: -69.901 flat angles C4'-P-C4' energy: -60.544 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -58.070 Dist. restrs. and SS energy: 13.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1020.520327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.520327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.785566 (E_RNA) where: Base-Base interactions energy: -740.098 where: short stacking energy: -288.676 Base-Backbone interact. energy: 2.229 local terms energy: -294.915853 where: bonds (distance) C4'-P energy: -63.062 bonds (distance) P-C4' energy: -69.787 flat angles C4'-P-C4' energy: -66.626 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 12.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1607.574771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.574771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.891648 (E_RNA) where: Base-Base interactions energy: -1133.327 where: short stacking energy: -445.546 Base-Backbone interact. energy: -2.105 local terms energy: -473.460164 where: bonds (distance) C4'-P energy: -97.328 bonds (distance) P-C4' energy: -98.147 flat angles C4'-P-C4' energy: -98.493 flat angles P-C4'-P energy: -71.369 tors. eta vs tors. theta energy: -108.124 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1608.193573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.193573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.121278 (E_RNA) where: Base-Base interactions energy: -1137.625 where: short stacking energy: -441.917 Base-Backbone interact. energy: -2.470 local terms energy: -472.025699 where: bonds (distance) C4'-P energy: -100.434 bonds (distance) P-C4' energy: -97.358 flat angles C4'-P-C4' energy: -86.502 flat angles P-C4'-P energy: -69.072 tors. eta vs tors. theta energy: -118.659 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. 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: -1483.112048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.112048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.750866 (E_RNA) where: Base-Base interactions energy: -1081.587 where: short stacking energy: -424.998 Base-Backbone interact. energy: -0.979 local terms energy: -401.184897 where: bonds (distance) C4'-P energy: -66.228 bonds (distance) P-C4' energy: -75.718 flat angles C4'-P-C4' energy: -91.030 flat angles P-C4'-P energy: -63.005 tors. eta vs tors. theta energy: -105.204 Dist. restrs. and SS energy: 0.639 (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: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1440.491908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.491908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.415151 (E_RNA) where: Base-Base interactions energy: -1021.787 where: short stacking energy: -395.238 Base-Backbone interact. energy: 0.175 local terms energy: -419.803059 where: bonds (distance) C4'-P energy: -81.851 bonds (distance) P-C4' energy: -95.885 flat angles C4'-P-C4' energy: -86.588 flat angles P-C4'-P energy: -56.669 tors. eta vs tors. theta energy: -98.809 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1419.279280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.279280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.369300 (E_RNA) where: Base-Base interactions energy: -995.166 where: short stacking energy: -387.834 Base-Backbone interact. energy: -0.516 local terms energy: -428.687040 where: bonds (distance) C4'-P energy: -89.340 bonds (distance) P-C4' energy: -85.501 flat angles C4'-P-C4' energy: -102.788 flat angles P-C4'-P energy: -49.382 tors. eta vs tors. theta energy: -101.676 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1318.990962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.990962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.346942 (E_RNA) where: Base-Base interactions energy: -925.087 where: short stacking energy: -370.687 Base-Backbone interact. energy: -0.714 local terms energy: -400.545833 where: bonds (distance) C4'-P energy: -77.941 bonds (distance) P-C4' energy: -89.773 flat angles C4'-P-C4' energy: -94.691 flat angles P-C4'-P energy: -50.664 tors. eta vs tors. theta energy: -87.476 Dist. restrs. and SS energy: 7.356 (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: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1221.083182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.083182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.620444 (E_RNA) where: Base-Base interactions energy: -851.421 where: short stacking energy: -343.707 Base-Backbone interact. energy: 2.885 local terms energy: -378.084303 where: bonds (distance) C4'-P energy: -70.201 bonds (distance) P-C4' energy: -81.094 flat angles C4'-P-C4' energy: -87.010 flat angles P-C4'-P energy: -50.177 tors. eta vs tors. theta energy: -89.603 Dist. restrs. and SS energy: 5.537 (S_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: 195 Temperature: 1.250000 Total energy: -1169.433574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.433574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.189711 (E_RNA) where: Base-Base interactions energy: -795.813 where: short stacking energy: -334.399 Base-Backbone interact. energy: -1.430 local terms energy: -379.946898 where: bonds (distance) C4'-P energy: -72.864 bonds (distance) P-C4' energy: -84.731 flat angles C4'-P-C4' energy: -78.639 flat angles P-C4'-P energy: -59.670 tors. eta vs tors. theta energy: -84.043 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1075.420479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.420479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.737001 (E_RNA) where: Base-Base interactions energy: -754.700 where: short stacking energy: -291.132 Base-Backbone interact. energy: 2.783 local terms energy: -327.820779 where: bonds (distance) C4'-P energy: -57.316 bonds (distance) P-C4' energy: -77.887 flat angles C4'-P-C4' energy: -81.646 flat angles P-C4'-P energy: -49.385 tors. eta vs tors. theta energy: -61.586 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1046.450401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.450401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.944052 (E_RNA) where: Base-Base interactions energy: -734.366 where: short stacking energy: -286.711 Base-Backbone interact. energy: 3.583 local terms energy: -323.161775 where: bonds (distance) C4'-P energy: -59.772 bonds (distance) P-C4' energy: -76.783 flat angles C4'-P-C4' energy: -81.217 flat angles P-C4'-P energy: -50.492 tors. eta vs tors. theta energy: -54.899 Dist. restrs. and SS energy: 7.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1604.250463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.250463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.396789 (E_RNA) where: Base-Base interactions energy: -1150.171 where: short stacking energy: -448.279 Base-Backbone interact. energy: -2.246 local terms energy: -455.979758 where: bonds (distance) C4'-P energy: -81.530 bonds (distance) P-C4' energy: -89.649 flat angles C4'-P-C4' energy: -101.177 flat angles P-C4'-P energy: -65.454 tors. eta vs tors. theta energy: -118.169 Dist. restrs. and SS energy: 4.146 (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: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1566.751561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.751561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.557639 (E_RNA) where: Base-Base interactions energy: -1102.052 where: short stacking energy: -424.361 Base-Backbone interact. energy: -1.727 local terms energy: -464.778829 where: bonds (distance) C4'-P energy: -93.222 bonds (distance) P-C4' energy: -95.123 flat angles C4'-P-C4' energy: -92.603 flat angles P-C4'-P energy: -64.596 tors. eta vs tors. theta energy: -119.234 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1469.686449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.686449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.947224 (E_RNA) where: Base-Base interactions energy: -1043.102 where: short stacking energy: -400.652 Base-Backbone interact. energy: 5.501 local terms energy: -433.346089 where: bonds (distance) C4'-P energy: -80.189 bonds (distance) P-C4' energy: -98.918 flat angles C4'-P-C4' energy: -96.243 flat angles P-C4'-P energy: -55.465 tors. eta vs tors. theta energy: -102.531 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1447.468460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.468460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.410731 (E_RNA) where: Base-Base interactions energy: -1028.938 where: short stacking energy: -404.292 Base-Backbone interact. energy: -1.977 local terms energy: -417.496081 where: bonds (distance) C4'-P energy: -87.015 bonds (distance) P-C4' energy: -91.773 flat angles C4'-P-C4' energy: -87.131 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -105.940 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1406.620386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.620386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.180879 (E_RNA) where: Base-Base interactions energy: -990.008 where: short stacking energy: -380.624 Base-Backbone interact. energy: -2.057 local terms energy: -417.115949 where: bonds (distance) C4'-P energy: -71.887 bonds (distance) P-C4' energy: -79.255 flat angles C4'-P-C4' energy: -99.350 flat angles P-C4'-P energy: -58.451 tors. eta vs tors. theta energy: -108.174 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1331.865035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.865035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.412681 (E_RNA) where: Base-Base interactions energy: -942.424 where: short stacking energy: -354.033 Base-Backbone interact. energy: -5.597 local terms energy: -391.391474 where: bonds (distance) C4'-P energy: -78.466 bonds (distance) P-C4' energy: -80.714 flat angles C4'-P-C4' energy: -90.066 flat angles P-C4'-P energy: -55.434 tors. eta vs tors. theta energy: -86.711 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: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1252.060077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.060077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.505242 (E_RNA) where: Base-Base interactions energy: -862.598 where: short stacking energy: -333.369 Base-Backbone interact. energy: -2.957 local terms energy: -391.950178 where: bonds (distance) C4'-P energy: -74.190 bonds (distance) P-C4' energy: -83.301 flat angles C4'-P-C4' energy: -90.072 flat angles P-C4'-P energy: -54.619 tors. eta vs tors. theta energy: -89.768 Dist. restrs. and SS energy: 5.445 (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: 196 Temperature: 1.250000 Total energy: -1166.954468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.954468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.177020 (E_RNA) where: Base-Base interactions energy: -819.453 where: short stacking energy: -303.006 Base-Backbone interact. energy: 5.981 local terms energy: -357.705115 where: bonds (distance) C4'-P energy: -80.279 bonds (distance) P-C4' energy: -80.558 flat angles C4'-P-C4' energy: -80.091 flat angles P-C4'-P energy: -45.685 tors. eta vs tors. theta energy: -71.093 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1094.878513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.878513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.585483 (E_RNA) where: Base-Base interactions energy: -774.338 where: short stacking energy: -316.584 Base-Backbone interact. energy: 2.495 local terms energy: -329.742580 where: bonds (distance) C4'-P energy: -73.354 bonds (distance) P-C4' energy: -68.563 flat angles C4'-P-C4' energy: -72.941 flat angles P-C4'-P energy: -52.373 tors. eta vs tors. theta energy: -62.511 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1061.569649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.569649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.792637 (E_RNA) where: Base-Base interactions energy: -747.065 where: short stacking energy: -297.011 Base-Backbone interact. energy: -1.700 local terms energy: -321.026841 where: bonds (distance) C4'-P energy: -54.053 bonds (distance) P-C4' energy: -83.188 flat angles C4'-P-C4' energy: -72.576 flat angles P-C4'-P energy: -49.975 tors. eta vs tors. theta energy: -61.235 Dist. restrs. and SS energy: 8.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1592.753869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.753869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.440545 (E_RNA) where: Base-Base interactions energy: -1123.655 where: short stacking energy: -441.426 Base-Backbone interact. energy: -3.013 local terms energy: -470.772761 where: bonds (distance) C4'-P energy: -95.442 bonds (distance) P-C4' energy: -92.478 flat angles C4'-P-C4' energy: -107.245 flat angles P-C4'-P energy: -61.978 tors. eta vs tors. theta energy: -113.629 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1575.781016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.781016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.580825 (E_RNA) where: Base-Base interactions energy: -1104.557 where: short stacking energy: -435.330 Base-Backbone interact. energy: -3.998 local terms energy: -471.025827 where: bonds (distance) C4'-P energy: -96.691 bonds (distance) P-C4' energy: -94.356 flat angles C4'-P-C4' energy: -95.458 flat angles P-C4'-P energy: -66.572 tors. eta vs tors. theta energy: -117.949 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1481.411564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.411564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.063482 (E_RNA) where: Base-Base interactions energy: -1071.054 where: short stacking energy: -412.318 Base-Backbone interact. energy: 0.873 local terms energy: -411.882754 where: bonds (distance) C4'-P energy: -94.065 bonds (distance) P-C4' energy: -76.237 flat angles C4'-P-C4' energy: -79.291 flat angles P-C4'-P energy: -55.057 tors. eta vs tors. theta energy: -107.232 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1475.395802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.395802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.484434 (E_RNA) where: Base-Base interactions energy: -1035.250 where: short stacking energy: -404.133 Base-Backbone interact. energy: -1.809 local terms energy: -439.424466 where: bonds (distance) C4'-P energy: -86.339 bonds (distance) P-C4' energy: -92.991 flat angles C4'-P-C4' energy: -96.281 flat angles P-C4'-P energy: -62.866 tors. eta vs tors. theta energy: -100.948 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1420.156284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.156284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.473923 (E_RNA) where: Base-Base interactions energy: -997.540 where: short stacking energy: -386.483 Base-Backbone interact. energy: -0.107 local terms energy: -427.827565 where: bonds (distance) C4'-P energy: -96.251 bonds (distance) P-C4' energy: -74.636 flat angles C4'-P-C4' energy: -91.555 flat angles P-C4'-P energy: -58.611 tors. eta vs tors. theta energy: -106.774 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: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1314.954521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.954521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.637787 (E_RNA) where: Base-Base interactions energy: -948.213 where: short stacking energy: -357.639 Base-Backbone interact. energy: -0.396 local terms energy: -373.029188 where: bonds (distance) C4'-P energy: -78.912 bonds (distance) P-C4' energy: -74.660 flat angles C4'-P-C4' energy: -85.880 flat angles P-C4'-P energy: -47.183 tors. eta vs tors. theta energy: -86.394 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1226.636199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.636199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.660558 (E_RNA) where: Base-Base interactions energy: -854.289 where: short stacking energy: -360.954 Base-Backbone interact. energy: -1.751 local terms energy: -376.620258 where: bonds (distance) C4'-P energy: -62.649 bonds (distance) P-C4' energy: -77.852 flat angles C4'-P-C4' energy: -80.406 flat angles P-C4'-P energy: -63.245 tors. eta vs tors. theta energy: -92.468 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1236.195715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.195715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.025912 (E_RNA) where: Base-Base interactions energy: -875.284 where: short stacking energy: -345.578 Base-Backbone interact. energy: -0.601 local terms energy: -368.140905 where: bonds (distance) C4'-P energy: -78.659 bonds (distance) P-C4' energy: -74.516 flat angles C4'-P-C4' energy: -78.144 flat angles P-C4'-P energy: -57.488 tors. eta vs tors. theta energy: -79.333 Dist. restrs. and SS energy: 7.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1167.528856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.528856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.082392 (E_RNA) where: Base-Base interactions energy: -796.584 where: short stacking energy: -332.031 Base-Backbone interact. energy: -0.655 local terms energy: -373.843226 where: bonds (distance) C4'-P energy: -90.084 bonds (distance) P-C4' energy: -86.671 flat angles C4'-P-C4' energy: -77.990 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -77.493 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1031.868308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.868308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.510431 (E_RNA) where: Base-Base interactions energy: -735.341 where: short stacking energy: -270.508 Base-Backbone interact. energy: 13.475 local terms energy: -321.644315 where: bonds (distance) C4'-P energy: -74.595 bonds (distance) P-C4' energy: -63.676 flat angles C4'-P-C4' energy: -77.965 flat angles P-C4'-P energy: -56.348 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 11.642 (S_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: 198 Temperature: 0.900000 Total energy: -1615.389848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.389848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.334868 (E_RNA) where: Base-Base interactions energy: -1134.637 where: short stacking energy: -435.718 Base-Backbone interact. energy: -4.497 local terms energy: -480.200824 where: bonds (distance) C4'-P energy: -88.810 bonds (distance) P-C4' energy: -99.520 flat angles C4'-P-C4' energy: -104.976 flat angles P-C4'-P energy: -66.132 tors. eta vs tors. theta energy: -120.762 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1552.604881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.604881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.420658 (E_RNA) where: Base-Base interactions energy: -1107.059 where: short stacking energy: -430.065 Base-Backbone interact. energy: -4.248 local terms energy: -444.114157 where: bonds (distance) C4'-P energy: -80.131 bonds (distance) P-C4' energy: -94.555 flat angles C4'-P-C4' energy: -95.413 flat angles P-C4'-P energy: -55.050 tors. eta vs tors. theta energy: -118.965 Dist. restrs. and SS energy: 2.816 (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: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1462.569506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.569506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.222203 (E_RNA) where: Base-Base interactions energy: -1030.168 where: short stacking energy: -381.420 Base-Backbone interact. energy: 1.635 local terms energy: -434.689727 where: bonds (distance) C4'-P energy: -94.520 bonds (distance) P-C4' energy: -89.300 flat angles C4'-P-C4' energy: -95.513 flat angles P-C4'-P energy: -58.039 tors. eta vs tors. theta energy: -97.318 Dist. restrs. and SS energy: 0.653 (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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1441.421593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.421593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.450779 (E_RNA) where: Base-Base interactions energy: -1020.275 where: short stacking energy: -399.811 Base-Backbone interact. energy: -2.357 local terms energy: -419.819052 where: bonds (distance) C4'-P energy: -69.366 bonds (distance) P-C4' energy: -85.354 flat angles C4'-P-C4' energy: -94.888 flat angles P-C4'-P energy: -57.958 tors. eta vs tors. theta energy: -112.254 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1412.981146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.981146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.164626 (E_RNA) where: Base-Base interactions energy: -1001.498 where: short stacking energy: -371.509 Base-Backbone interact. energy: -2.991 local terms energy: -412.675411 where: bonds (distance) C4'-P energy: -89.112 bonds (distance) P-C4' energy: -64.479 flat angles C4'-P-C4' energy: -95.585 flat angles P-C4'-P energy: -59.032 tors. eta vs tors. theta energy: -104.468 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1330.769332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.769332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.267390 (E_RNA) where: Base-Base interactions energy: -959.664 where: short stacking energy: -376.410 Base-Backbone interact. energy: -2.332 local terms energy: -375.270725 where: bonds (distance) C4'-P energy: -71.526 bonds (distance) P-C4' energy: -78.640 flat angles C4'-P-C4' energy: -88.710 flat angles P-C4'-P energy: -46.018 tors. eta vs tors. theta energy: -90.376 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1257.133350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.133350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.753734 (E_RNA) where: Base-Base interactions energy: -886.188 where: short stacking energy: -332.656 Base-Backbone interact. energy: -0.680 local terms energy: -373.885754 where: bonds (distance) C4'-P energy: -73.178 bonds (distance) P-C4' energy: -73.017 flat angles C4'-P-C4' energy: -88.076 flat angles P-C4'-P energy: -56.569 tors. eta vs tors. theta energy: -83.045 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1190.307649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.307649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.226447 (E_RNA) where: Base-Base interactions energy: -808.240 where: short stacking energy: -330.087 Base-Backbone interact. energy: -3.577 local terms energy: -389.409721 where: bonds (distance) C4'-P energy: -81.003 bonds (distance) P-C4' energy: -96.804 flat angles C4'-P-C4' energy: -85.651 flat angles P-C4'-P energy: -42.160 tors. eta vs tors. theta energy: -83.792 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: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1135.046390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.046390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.935691 (E_RNA) where: Base-Base interactions energy: -780.916 where: short stacking energy: -304.016 Base-Backbone interact. energy: 3.331 local terms energy: -359.351447 where: bonds (distance) C4'-P energy: -91.469 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -76.638 flat angles P-C4'-P energy: -66.376 tors. eta vs tors. theta energy: -67.260 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: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1013.340859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.340859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.916836 (E_RNA) where: Base-Base interactions energy: -702.645 where: short stacking energy: -278.243 Base-Backbone interact. energy: -2.428 local terms energy: -322.843810 where: bonds (distance) C4'-P energy: -57.100 bonds (distance) P-C4' energy: -82.637 flat angles C4'-P-C4' energy: -87.115 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -57.840 Dist. restrs. and SS energy: 14.576 (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: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1608.494048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.494048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.219720 (E_RNA) where: Base-Base interactions energy: -1136.041 where: short stacking energy: -455.547 Base-Backbone interact. energy: 0.230 local terms energy: -477.409094 where: bonds (distance) C4'-P energy: -92.350 bonds (distance) P-C4' energy: -95.461 flat angles C4'-P-C4' energy: -102.426 flat angles P-C4'-P energy: -62.549 tors. eta vs tors. theta energy: -124.624 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: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1576.029734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.029734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.870446 (E_RNA) where: Base-Base interactions energy: -1133.038 where: short stacking energy: -435.466 Base-Backbone interact. energy: 5.319 local terms energy: -450.151675 where: bonds (distance) C4'-P energy: -78.522 bonds (distance) P-C4' energy: -84.026 flat angles C4'-P-C4' energy: -101.297 flat angles P-C4'-P energy: -64.781 tors. eta vs tors. theta energy: -121.526 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1471.537824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.537824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.636023 (E_RNA) where: Base-Base interactions energy: -1040.707 where: short stacking energy: -407.769 Base-Backbone interact. energy: -1.747 local terms energy: -430.181633 where: bonds (distance) C4'-P energy: -79.838 bonds (distance) P-C4' energy: -76.773 flat angles C4'-P-C4' energy: -98.521 flat angles P-C4'-P energy: -70.973 tors. eta vs tors. theta energy: -104.076 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1436.001263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.001263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.475861 (E_RNA) where: Base-Base interactions energy: -990.003 where: short stacking energy: -393.250 Base-Backbone interact. energy: -2.815 local terms energy: -444.657244 where: bonds (distance) C4'-P energy: -89.259 bonds (distance) P-C4' energy: -94.260 flat angles C4'-P-C4' energy: -93.500 flat angles P-C4'-P energy: -68.578 tors. eta vs tors. theta energy: -99.060 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1389.141616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.141616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.961480 (E_RNA) where: Base-Base interactions energy: -975.703 where: short stacking energy: -375.938 Base-Backbone interact. energy: 0.046 local terms energy: -419.304112 where: bonds (distance) C4'-P energy: -75.278 bonds (distance) P-C4' energy: -77.727 flat angles C4'-P-C4' energy: -100.965 flat angles P-C4'-P energy: -67.081 tors. eta vs tors. theta energy: -98.253 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1332.198881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.198881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.688133 (E_RNA) where: Base-Base interactions energy: -946.303 where: short stacking energy: -375.112 Base-Backbone interact. energy: -2.650 local terms energy: -393.736100 where: bonds (distance) C4'-P energy: -78.109 bonds (distance) P-C4' energy: -72.745 flat angles C4'-P-C4' energy: -88.675 flat angles P-C4'-P energy: -57.111 tors. eta vs tors. theta energy: -97.097 Dist. restrs. and SS energy: 10.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1262.544024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.544024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.783288 (E_RNA) where: Base-Base interactions energy: -890.096 where: short stacking energy: -343.002 Base-Backbone interact. energy: -0.880 local terms energy: -374.807356 where: bonds (distance) C4'-P energy: -79.777 bonds (distance) P-C4' energy: -74.874 flat angles C4'-P-C4' energy: -75.610 flat angles P-C4'-P energy: -56.882 tors. eta vs tors. theta energy: -87.664 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1149.657000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.657000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.184818 (E_RNA) where: Base-Base interactions energy: -774.942 where: short stacking energy: -314.193 Base-Backbone interact. energy: -1.780 local terms energy: -379.462750 where: bonds (distance) C4'-P energy: -81.426 bonds (distance) P-C4' energy: -84.662 flat angles C4'-P-C4' energy: -84.366 flat angles P-C4'-P energy: -53.621 tors. eta vs tors. theta energy: -75.388 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1147.178688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.178688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.259614 (E_RNA) where: Base-Base interactions energy: -809.135 where: short stacking energy: -325.794 Base-Backbone interact. energy: -3.839 local terms energy: -341.285688 where: bonds (distance) C4'-P energy: -82.886 bonds (distance) P-C4' energy: -66.800 flat angles C4'-P-C4' energy: -79.059 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -74.005 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1025.148892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.148892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.525195 (E_RNA) where: Base-Base interactions energy: -719.948 where: short stacking energy: -286.889 Base-Backbone interact. energy: -1.367 local terms energy: -307.209917 where: bonds (distance) C4'-P energy: -71.873 bonds (distance) P-C4' energy: -69.738 flat angles C4'-P-C4' energy: -76.338 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1598.569231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.569231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.676237 (E_RNA) where: Base-Base interactions energy: -1119.612 where: short stacking energy: -433.625 Base-Backbone interact. energy: -2.491 local terms energy: -477.573147 where: bonds (distance) C4'-P energy: -91.367 bonds (distance) P-C4' energy: -100.469 flat angles C4'-P-C4' energy: -94.119 flat angles P-C4'-P energy: -69.332 tors. eta vs tors. theta energy: -122.286 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: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1576.717399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.717399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.817098 (E_RNA) where: Base-Base interactions energy: -1106.064 where: short stacking energy: -420.737 Base-Backbone interact. energy: -2.788 local terms energy: -471.964734 where: bonds (distance) C4'-P energy: -102.932 bonds (distance) P-C4' energy: -94.543 flat angles C4'-P-C4' energy: -93.713 flat angles P-C4'-P energy: -64.174 tors. eta vs tors. theta energy: -116.602 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: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1485.347067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.347067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.085204 (E_RNA) where: Base-Base interactions energy: -1049.388 where: short stacking energy: -412.827 Base-Backbone interact. energy: -4.403 local terms energy: -432.294010 where: bonds (distance) C4'-P energy: -85.927 bonds (distance) P-C4' energy: -94.538 flat angles C4'-P-C4' energy: -92.499 flat angles P-C4'-P energy: -59.237 tors. eta vs tors. theta energy: -100.093 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1457.607527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.607527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.060043 (E_RNA) where: Base-Base interactions energy: -1050.028 where: short stacking energy: -397.040 Base-Backbone interact. energy: -0.153 local terms energy: -408.879718 where: bonds (distance) C4'-P energy: -86.233 bonds (distance) P-C4' energy: -84.537 flat angles C4'-P-C4' energy: -88.263 flat angles P-C4'-P energy: -51.445 tors. eta vs tors. theta energy: -98.401 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1409.584224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.584224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.695488 (E_RNA) where: Base-Base interactions energy: -994.209 where: short stacking energy: -392.031 Base-Backbone interact. energy: 1.881 local terms energy: -425.367429 where: bonds (distance) C4'-P energy: -81.326 bonds (distance) P-C4' energy: -85.480 flat angles C4'-P-C4' energy: -93.266 flat angles P-C4'-P energy: -72.412 tors. eta vs tors. theta energy: -92.884 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1367.637927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.637927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.634958 (E_RNA) where: Base-Base interactions energy: -960.757 where: short stacking energy: -378.745 Base-Backbone interact. energy: -0.381 local terms energy: -413.496794 where: bonds (distance) C4'-P energy: -86.832 bonds (distance) P-C4' energy: -77.161 flat angles C4'-P-C4' energy: -88.748 flat angles P-C4'-P energy: -58.564 tors. eta vs tors. theta energy: -102.192 Dist. restrs. and SS energy: 6.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1260.670863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.670863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.163090 (E_RNA) where: Base-Base interactions energy: -872.509 where: short stacking energy: -357.144 Base-Backbone interact. energy: 1.022 local terms energy: -398.675839 where: bonds (distance) C4'-P energy: -79.802 bonds (distance) P-C4' energy: -88.628 flat angles C4'-P-C4' energy: -81.172 flat angles P-C4'-P energy: -60.206 tors. eta vs tors. theta energy: -88.868 Dist. restrs. and SS energy: 9.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1153.510044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.510044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.674929 (E_RNA) where: Base-Base interactions energy: -811.374 where: short stacking energy: -321.906 Base-Backbone interact. energy: -1.851 local terms energy: -348.449882 where: bonds (distance) C4'-P energy: -75.002 bonds (distance) P-C4' energy: -75.680 flat angles C4'-P-C4' energy: -88.163 flat angles P-C4'-P energy: -44.944 tors. eta vs tors. theta energy: -64.661 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1160.344850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.344850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.995551 (E_RNA) where: Base-Base interactions energy: -800.448 where: short stacking energy: -327.660 Base-Backbone interact. energy: 2.041 local terms energy: -365.588538 where: bonds (distance) C4'-P energy: -74.928 bonds (distance) P-C4' energy: -86.408 flat angles C4'-P-C4' energy: -88.907 flat angles P-C4'-P energy: -44.469 tors. eta vs tors. theta energy: -70.876 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1030.991324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.991324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.299863 (E_RNA) where: Base-Base interactions energy: -740.692 where: short stacking energy: -287.710 Base-Backbone interact. energy: 0.154 local terms energy: -295.761467 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -64.504 flat angles C4'-P-C4' energy: -81.871 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -56.964 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1603.913219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.913219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.281150 (E_RNA) where: Base-Base interactions energy: -1150.260 where: short stacking energy: -461.780 Base-Backbone interact. energy: -2.019 local terms energy: -454.002169 where: bonds (distance) C4'-P energy: -75.053 bonds (distance) P-C4' energy: -89.129 flat angles C4'-P-C4' energy: -92.558 flat angles P-C4'-P energy: -71.094 tors. eta vs tors. theta energy: -126.169 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1563.132421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.132421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.051785 (E_RNA) where: Base-Base interactions energy: -1118.096 where: short stacking energy: -432.600 Base-Backbone interact. energy: -4.643 local terms energy: -445.313545 where: bonds (distance) C4'-P energy: -80.534 bonds (distance) P-C4' energy: -93.985 flat angles C4'-P-C4' energy: -100.475 flat angles P-C4'-P energy: -63.635 tors. eta vs tors. theta energy: -106.684 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1487.658941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.658941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.230132 (E_RNA) where: Base-Base interactions energy: -1064.476 where: short stacking energy: -417.889 Base-Backbone interact. energy: -1.771 local terms energy: -421.983275 where: bonds (distance) C4'-P energy: -77.259 bonds (distance) P-C4' energy: -84.759 flat angles C4'-P-C4' energy: -95.624 flat angles P-C4'-P energy: -52.558 tors. eta vs tors. theta energy: -111.783 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1475.074115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.074115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.722424 (E_RNA) where: Base-Base interactions energy: -1063.644 where: short stacking energy: -421.350 Base-Backbone interact. energy: -0.173 local terms energy: -411.904964 where: bonds (distance) C4'-P energy: -74.571 bonds (distance) P-C4' energy: -74.980 flat angles C4'-P-C4' energy: -87.623 flat angles P-C4'-P energy: -61.549 tors. eta vs tors. theta energy: -113.182 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1389.349652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.349652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.439505 (E_RNA) where: Base-Base interactions energy: -982.224 where: short stacking energy: -376.081 Base-Backbone interact. energy: -2.170 local terms energy: -409.044608 where: bonds (distance) C4'-P energy: -78.573 bonds (distance) P-C4' energy: -90.025 flat angles C4'-P-C4' energy: -100.360 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -98.231 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: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1331.231528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.231528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.433259 (E_RNA) where: Base-Base interactions energy: -948.852 where: short stacking energy: -346.390 Base-Backbone interact. energy: -1.396 local terms energy: -383.185337 where: bonds (distance) C4'-P energy: -76.906 bonds (distance) P-C4' energy: -85.562 flat angles C4'-P-C4' energy: -90.186 flat angles P-C4'-P energy: -45.057 tors. eta vs tors. theta energy: -85.475 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1211.924919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.924919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.661188 (E_RNA) where: Base-Base interactions energy: -841.778 where: short stacking energy: -342.540 Base-Backbone interact. energy: 5.356 local terms energy: -384.238543 where: bonds (distance) C4'-P energy: -77.199 bonds (distance) P-C4' energy: -85.029 flat angles C4'-P-C4' energy: -92.791 flat angles P-C4'-P energy: -57.856 tors. eta vs tors. theta energy: -71.364 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1211.079841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.079841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.720599 (E_RNA) where: Base-Base interactions energy: -848.956 where: short stacking energy: -325.587 Base-Backbone interact. energy: -2.476 local terms energy: -369.289307 where: bonds (distance) C4'-P energy: -79.473 bonds (distance) P-C4' energy: -85.008 flat angles C4'-P-C4' energy: -75.422 flat angles P-C4'-P energy: -51.112 tors. eta vs tors. theta energy: -78.273 Dist. restrs. and SS energy: 9.641 (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: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1071.126668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.126668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.721426 (E_RNA) where: Base-Base interactions energy: -754.918 where: short stacking energy: -298.558 Base-Backbone interact. energy: 7.720 local terms energy: -325.523883 where: bonds (distance) C4'-P energy: -84.248 bonds (distance) P-C4' energy: -66.919 flat angles C4'-P-C4' energy: -78.374 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -58.031 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1047.717365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.717365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.316804 (E_RNA) where: Base-Base interactions energy: -730.238 where: short stacking energy: -280.311 Base-Backbone interact. energy: 2.823 local terms energy: -326.901800 where: bonds (distance) C4'-P energy: -67.540 bonds (distance) P-C4' energy: -81.514 flat angles C4'-P-C4' energy: -75.797 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -58.363 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1601.206913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.206913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.284243 (E_RNA) where: Base-Base interactions energy: -1141.055 where: short stacking energy: -446.528 Base-Backbone interact. energy: -2.244 local terms energy: -461.984450 where: bonds (distance) C4'-P energy: -78.166 bonds (distance) P-C4' energy: -96.531 flat angles C4'-P-C4' energy: -99.979 flat angles P-C4'-P energy: -61.346 tors. eta vs tors. theta energy: -125.962 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: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1566.650945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.650945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.009120 (E_RNA) where: Base-Base interactions energy: -1103.244 where: short stacking energy: -445.790 Base-Backbone interact. energy: -4.359 local terms energy: -461.405887 where: bonds (distance) C4'-P energy: -80.407 bonds (distance) P-C4' energy: -95.564 flat angles C4'-P-C4' energy: -99.993 flat angles P-C4'-P energy: -65.454 tors. eta vs tors. theta energy: -119.988 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1519.042676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.042676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.703477 (E_RNA) where: Base-Base interactions energy: -1072.590 where: short stacking energy: -414.059 Base-Backbone interact. energy: -0.453 local terms energy: -446.660822 where: bonds (distance) C4'-P energy: -85.208 bonds (distance) P-C4' energy: -88.463 flat angles C4'-P-C4' energy: -94.056 flat angles P-C4'-P energy: -69.562 tors. eta vs tors. theta energy: -109.372 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1403.820870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.820870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.315497 (E_RNA) where: Base-Base interactions energy: -983.964 where: short stacking energy: -378.864 Base-Backbone interact. energy: -1.932 local terms energy: -419.419905 where: bonds (distance) C4'-P energy: -85.846 bonds (distance) P-C4' energy: -86.199 flat angles C4'-P-C4' energy: -86.107 flat angles P-C4'-P energy: -70.492 tors. eta vs tors. theta energy: -90.776 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1386.836233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.836233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.506852 (E_RNA) where: Base-Base interactions energy: -972.756 where: short stacking energy: -398.356 Base-Backbone interact. energy: 0.195 local terms energy: -417.945244 where: bonds (distance) C4'-P energy: -66.900 bonds (distance) P-C4' energy: -81.989 flat angles C4'-P-C4' energy: -96.192 flat angles P-C4'-P energy: -71.622 tors. eta vs tors. theta energy: -101.242 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: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1360.526397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.526397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.401445 (E_RNA) where: Base-Base interactions energy: -941.548 where: short stacking energy: -376.789 Base-Backbone interact. energy: -1.147 local terms energy: -421.707134 where: bonds (distance) C4'-P energy: -88.619 bonds (distance) P-C4' energy: -89.654 flat angles C4'-P-C4' energy: -94.077 flat angles P-C4'-P energy: -46.660 tors. eta vs tors. theta energy: -102.697 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1235.972185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.972185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.251967 (E_RNA) where: Base-Base interactions energy: -875.135 where: short stacking energy: -348.311 Base-Backbone interact. energy: -2.482 local terms energy: -361.635512 where: bonds (distance) C4'-P energy: -59.447 bonds (distance) P-C4' energy: -81.464 flat angles C4'-P-C4' energy: -84.506 flat angles P-C4'-P energy: -59.682 tors. eta vs tors. theta energy: -76.538 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1197.762550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.762550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.641164 (E_RNA) where: Base-Base interactions energy: -831.713 where: short stacking energy: -307.633 Base-Backbone interact. energy: -0.505 local terms energy: -374.422550 where: bonds (distance) C4'-P energy: -91.375 bonds (distance) P-C4' energy: -82.030 flat angles C4'-P-C4' energy: -75.017 flat angles P-C4'-P energy: -51.207 tors. eta vs tors. theta energy: -74.793 Dist. restrs. and SS energy: 8.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1013.786020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.786020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.297301 (E_RNA) where: Base-Base interactions energy: -696.500 where: short stacking energy: -256.536 Base-Backbone interact. energy: 0.550 local terms energy: -324.346970 where: bonds (distance) C4'-P energy: -68.842 bonds (distance) P-C4' energy: -90.705 flat angles C4'-P-C4' energy: -68.842 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -55.824 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1042.053448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.053448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.750430 (E_RNA) where: Base-Base interactions energy: -698.646 where: short stacking energy: -273.883 Base-Backbone interact. energy: -1.903 local terms energy: -345.201138 where: bonds (distance) C4'-P energy: -80.115 bonds (distance) P-C4' energy: -76.686 flat angles C4'-P-C4' energy: -72.936 flat angles P-C4'-P energy: -59.900 tors. eta vs tors. theta energy: -55.564 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1610.372112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.372112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.893848 (E_RNA) where: Base-Base interactions energy: -1132.546 where: short stacking energy: -445.600 Base-Backbone interact. energy: -2.996 local terms energy: -479.352087 where: bonds (distance) C4'-P energy: -90.229 bonds (distance) P-C4' energy: -101.610 flat angles C4'-P-C4' energy: -96.959 flat angles P-C4'-P energy: -71.062 tors. eta vs tors. theta energy: -119.492 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: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1578.655226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.655226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.945222 (E_RNA) where: Base-Base interactions energy: -1109.142 where: short stacking energy: -422.443 Base-Backbone interact. energy: -0.219 local terms energy: -470.584471 where: bonds (distance) C4'-P energy: -89.360 bonds (distance) P-C4' energy: -93.020 flat angles C4'-P-C4' energy: -103.303 flat angles P-C4'-P energy: -60.883 tors. eta vs tors. theta energy: -124.018 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1539.181971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.181971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.591651 (E_RNA) where: Base-Base interactions energy: -1086.604 where: short stacking energy: -418.847 Base-Backbone interact. energy: -0.624 local terms energy: -453.363742 where: bonds (distance) C4'-P energy: -93.028 bonds (distance) P-C4' energy: -89.557 flat angles C4'-P-C4' energy: -96.628 flat angles P-C4'-P energy: -67.904 tors. eta vs tors. theta energy: -106.246 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1469.728651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.728651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.291753 (E_RNA) where: Base-Base interactions energy: -1047.949 where: short stacking energy: -423.222 Base-Backbone interact. energy: -2.487 local terms energy: -420.856556 where: bonds (distance) C4'-P energy: -77.302 bonds (distance) P-C4' energy: -89.884 flat angles C4'-P-C4' energy: -89.278 flat angles P-C4'-P energy: -61.828 tors. eta vs tors. theta energy: -102.564 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: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1395.764081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.764081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.612440 (E_RNA) where: Base-Base interactions energy: -976.962 where: short stacking energy: -380.299 Base-Backbone interact. energy: -0.851 local terms energy: -421.799260 where: bonds (distance) C4'-P energy: -77.525 bonds (distance) P-C4' energy: -92.685 flat angles C4'-P-C4' energy: -104.850 flat angles P-C4'-P energy: -52.948 tors. eta vs tors. theta energy: -93.791 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1361.144992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.144992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.321090 (E_RNA) where: Base-Base interactions energy: -960.694 where: short stacking energy: -382.474 Base-Backbone interact. energy: -2.769 local terms energy: -404.858619 where: bonds (distance) C4'-P energy: -78.197 bonds (distance) P-C4' energy: -77.678 flat angles C4'-P-C4' energy: -93.516 flat angles P-C4'-P energy: -58.038 tors. eta vs tors. theta energy: -97.429 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1255.142189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.142189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.812699 (E_RNA) where: Base-Base interactions energy: -878.509 where: short stacking energy: -349.559 Base-Backbone interact. energy: -0.217 local terms energy: -382.086522 where: bonds (distance) C4'-P energy: -77.429 bonds (distance) P-C4' energy: -69.861 flat angles C4'-P-C4' energy: -100.448 flat angles P-C4'-P energy: -61.715 tors. eta vs tors. theta energy: -72.634 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1164.349407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.349407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.294353 (E_RNA) where: Base-Base interactions energy: -828.901 where: short stacking energy: -309.742 Base-Backbone interact. energy: -0.210 local terms energy: -343.183461 where: bonds (distance) C4'-P energy: -68.853 bonds (distance) P-C4' energy: -68.369 flat angles C4'-P-C4' energy: -75.255 flat angles P-C4'-P energy: -53.761 tors. eta vs tors. theta energy: -76.946 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1061.599467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.599467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.583309 (E_RNA) where: Base-Base interactions energy: -711.585 where: short stacking energy: -271.160 Base-Backbone interact. energy: -2.735 local terms energy: -357.263513 where: bonds (distance) C4'-P energy: -74.965 bonds (distance) P-C4' energy: -84.013 flat angles C4'-P-C4' energy: -76.048 flat angles P-C4'-P energy: -44.036 tors. eta vs tors. theta energy: -78.200 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: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1011.409064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.409064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.079130 (E_RNA) where: Base-Base interactions energy: -717.907 where: short stacking energy: -277.305 Base-Backbone interact. energy: -1.720 local terms energy: -295.452061 where: bonds (distance) C4'-P energy: -55.924 bonds (distance) P-C4' energy: -75.041 flat angles C4'-P-C4' energy: -64.732 flat angles P-C4'-P energy: -46.051 tors. eta vs tors. theta energy: -53.703 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1626.576306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.576306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.493385 (E_RNA) where: Base-Base interactions energy: -1167.535 where: short stacking energy: -460.989 Base-Backbone interact. energy: -4.117 local terms energy: -459.841135 where: bonds (distance) C4'-P energy: -78.615 bonds (distance) P-C4' energy: -85.452 flat angles C4'-P-C4' energy: -100.657 flat angles P-C4'-P energy: -74.776 tors. eta vs tors. theta energy: -120.341 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1603.943426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.943426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.836712 (E_RNA) where: Base-Base interactions energy: -1136.299 where: short stacking energy: -440.917 Base-Backbone interact. energy: -2.174 local terms energy: -466.363386 where: bonds (distance) C4'-P energy: -91.329 bonds (distance) P-C4' energy: -85.652 flat angles C4'-P-C4' energy: -105.995 flat angles P-C4'-P energy: -62.003 tors. eta vs tors. theta energy: -121.384 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1534.582249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.582249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.470085 (E_RNA) where: Base-Base interactions energy: -1083.254 where: short stacking energy: -410.929 Base-Backbone interact. energy: -3.196 local terms energy: -449.019673 where: bonds (distance) C4'-P energy: -89.306 bonds (distance) P-C4' energy: -89.978 flat angles C4'-P-C4' energy: -104.494 flat angles P-C4'-P energy: -56.208 tors. eta vs tors. theta energy: -109.034 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1428.528292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.528292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.939269 (E_RNA) where: Base-Base interactions energy: -998.733 where: short stacking energy: -373.534 Base-Backbone interact. energy: 1.804 local terms energy: -432.011183 where: bonds (distance) C4'-P energy: -84.358 bonds (distance) P-C4' energy: -77.980 flat angles C4'-P-C4' energy: -107.344 flat angles P-C4'-P energy: -68.772 tors. eta vs tors. theta energy: -93.558 Dist. restrs. and SS energy: 0.411 (S_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: 204 Temperature: 1.100000 Total energy: -1367.335474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.335474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.296094 (E_RNA) where: Base-Base interactions energy: -960.723 where: short stacking energy: -376.246 Base-Backbone interact. energy: -2.497 local terms energy: -407.076544 where: bonds (distance) C4'-P energy: -84.532 bonds (distance) P-C4' energy: -84.216 flat angles C4'-P-C4' energy: -81.598 flat angles P-C4'-P energy: -60.275 tors. eta vs tors. theta energy: -96.457 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: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1370.521710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.521710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.502647 (E_RNA) where: Base-Base interactions energy: -989.718 where: short stacking energy: -381.372 Base-Backbone interact. energy: -1.062 local terms energy: -386.722528 where: bonds (distance) C4'-P energy: -63.925 bonds (distance) P-C4' energy: -77.285 flat angles C4'-P-C4' energy: -86.194 flat angles P-C4'-P energy: -60.963 tors. eta vs tors. theta energy: -98.355 Dist. restrs. and SS energy: 6.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1271.358132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.358132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.419858 (E_RNA) where: Base-Base interactions energy: -901.901 where: short stacking energy: -361.593 Base-Backbone interact. energy: -1.710 local terms energy: -379.808581 where: bonds (distance) C4'-P energy: -70.078 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -94.205 flat angles P-C4'-P energy: -61.113 tors. eta vs tors. theta energy: -86.793 Dist. restrs. and SS energy: 12.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1193.453871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.453871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.394742 (E_RNA) where: Base-Base interactions energy: -830.397 where: short stacking energy: -330.338 Base-Backbone interact. energy: -0.195 local terms energy: -370.801953 where: bonds (distance) C4'-P energy: -73.694 bonds (distance) P-C4' energy: -81.658 flat angles C4'-P-C4' energy: -96.955 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -77.149 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: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1059.655370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.655370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.695101 (E_RNA) where: Base-Base interactions energy: -738.847 where: short stacking energy: -288.620 Base-Backbone interact. energy: 4.068 local terms energy: -336.916428 where: bonds (distance) C4'-P energy: -70.446 bonds (distance) P-C4' energy: -75.816 flat angles C4'-P-C4' energy: -77.453 flat angles P-C4'-P energy: -50.425 tors. eta vs tors. theta energy: -62.776 Dist. restrs. and SS energy: 12.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1063.972274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.972274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.209486 (E_RNA) where: Base-Base interactions energy: -755.364 where: short stacking energy: -296.718 Base-Backbone interact. energy: 5.880 local terms energy: -318.725782 where: bonds (distance) C4'-P energy: -68.625 bonds (distance) P-C4' energy: -63.698 flat angles C4'-P-C4' energy: -85.926 flat angles P-C4'-P energy: -47.249 tors. eta vs tors. theta energy: -53.227 Dist. restrs. and SS energy: 4.237 (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: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1628.189713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.189713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.936716 (E_RNA) where: Base-Base interactions energy: -1141.359 where: short stacking energy: -445.177 Base-Backbone interact. energy: -6.090 local terms energy: -485.487460 where: bonds (distance) C4'-P energy: -88.889 bonds (distance) P-C4' energy: -100.590 flat angles C4'-P-C4' energy: -106.723 flat angles P-C4'-P energy: -68.102 tors. eta vs tors. theta energy: -121.182 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1570.879224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.879224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.570602 (E_RNA) where: Base-Base interactions energy: -1117.943 where: short stacking energy: -441.097 Base-Backbone interact. energy: -0.870 local terms energy: -453.758283 where: bonds (distance) C4'-P energy: -84.234 bonds (distance) P-C4' energy: -91.044 flat angles C4'-P-C4' energy: -98.925 flat angles P-C4'-P energy: -64.437 tors. eta vs tors. theta energy: -115.118 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1545.001401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.001401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.765114 (E_RNA) where: Base-Base interactions energy: -1101.869 where: short stacking energy: -419.016 Base-Backbone interact. energy: -1.391 local terms energy: -442.505607 where: bonds (distance) C4'-P energy: -81.533 bonds (distance) P-C4' energy: -82.701 flat angles C4'-P-C4' energy: -107.149 flat angles P-C4'-P energy: -64.772 tors. eta vs tors. theta energy: -106.351 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1425.866466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.866466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.514372 (E_RNA) where: Base-Base interactions energy: -1011.692 where: short stacking energy: -389.703 Base-Backbone interact. energy: 1.804 local terms energy: -416.625671 where: bonds (distance) C4'-P energy: -82.009 bonds (distance) P-C4' energy: -88.334 flat angles C4'-P-C4' energy: -88.257 flat angles P-C4'-P energy: -59.761 tors. eta vs tors. theta energy: -98.264 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1357.905455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.905455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.179930 (E_RNA) where: Base-Base interactions energy: -964.341 where: short stacking energy: -388.985 Base-Backbone interact. energy: -1.871 local terms energy: -395.968170 where: bonds (distance) C4'-P energy: -69.756 bonds (distance) P-C4' energy: -72.475 flat angles C4'-P-C4' energy: -98.499 flat angles P-C4'-P energy: -61.564 tors. eta vs tors. theta energy: -93.674 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: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1382.838909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.838909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.434224 (E_RNA) where: Base-Base interactions energy: -966.299 where: short stacking energy: -396.118 Base-Backbone interact. energy: -4.061 local terms energy: -417.074320 where: bonds (distance) C4'-P energy: -69.774 bonds (distance) P-C4' energy: -95.296 flat angles C4'-P-C4' energy: -96.499 flat angles P-C4'-P energy: -50.241 tors. eta vs tors. theta energy: -105.265 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1281.550324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.550324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.227873 (E_RNA) where: Base-Base interactions energy: -904.229 where: short stacking energy: -347.083 Base-Backbone interact. energy: -1.556 local terms energy: -383.442592 where: bonds (distance) C4'-P energy: -68.295 bonds (distance) P-C4' energy: -80.807 flat angles C4'-P-C4' energy: -90.511 flat angles P-C4'-P energy: -57.057 tors. eta vs tors. theta energy: -86.773 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1183.826522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.826522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.063164 (E_RNA) where: Base-Base interactions energy: -827.917 where: short stacking energy: -300.718 Base-Backbone interact. energy: -1.508 local terms energy: -359.638601 where: bonds (distance) C4'-P energy: -75.505 bonds (distance) P-C4' energy: -74.713 flat angles C4'-P-C4' energy: -80.387 flat angles P-C4'-P energy: -56.988 tors. eta vs tors. theta energy: -72.045 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: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1022.608377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.608377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.322949 (E_RNA) where: Base-Base interactions energy: -703.125 where: short stacking energy: -284.377 Base-Backbone interact. energy: 2.948 local terms energy: -333.146067 where: bonds (distance) C4'-P energy: -79.091 bonds (distance) P-C4' energy: -82.891 flat angles C4'-P-C4' energy: -72.914 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -68.855 Dist. restrs. and SS energy: 10.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1042.603497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.603497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.232153 (E_RNA) where: Base-Base interactions energy: -719.965 where: short stacking energy: -274.532 Base-Backbone interact. energy: 0.805 local terms energy: -328.071894 where: bonds (distance) C4'-P energy: -75.770 bonds (distance) P-C4' energy: -76.125 flat angles C4'-P-C4' energy: -75.973 flat angles P-C4'-P energy: -51.456 tors. eta vs tors. theta energy: -48.748 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: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1621.340027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.340027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.191869 (E_RNA) where: Base-Base interactions energy: -1142.198 where: short stacking energy: -443.184 Base-Backbone interact. energy: -1.308 local terms energy: -483.685870 where: bonds (distance) C4'-P energy: -93.336 bonds (distance) P-C4' energy: -98.178 flat angles C4'-P-C4' energy: -102.491 flat angles P-C4'-P energy: -72.942 tors. eta vs tors. theta energy: -116.739 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1566.154786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.154786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.152903 (E_RNA) where: Base-Base interactions energy: -1119.890 where: short stacking energy: -431.418 Base-Backbone interact. energy: -1.705 local terms energy: -445.557894 where: bonds (distance) C4'-P energy: -79.350 bonds (distance) P-C4' energy: -93.116 flat angles C4'-P-C4' energy: -93.925 flat angles P-C4'-P energy: -66.414 tors. eta vs tors. theta energy: -112.753 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1540.082845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.082845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.733654 (E_RNA) where: Base-Base interactions energy: -1107.986 where: short stacking energy: -404.559 Base-Backbone interact. energy: -3.859 local terms energy: -428.888975 where: bonds (distance) C4'-P energy: -88.671 bonds (distance) P-C4' energy: -71.681 flat angles C4'-P-C4' energy: -96.106 flat angles P-C4'-P energy: -68.798 tors. eta vs tors. theta energy: -103.634 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1457.572297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.572297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.829123 (E_RNA) where: Base-Base interactions energy: -1032.402 where: short stacking energy: -404.675 Base-Backbone interact. energy: 5.857 local terms energy: -432.283689 where: bonds (distance) C4'-P energy: -95.244 bonds (distance) P-C4' energy: -71.555 flat angles C4'-P-C4' energy: -90.265 flat angles P-C4'-P energy: -56.808 tors. eta vs tors. theta energy: -118.412 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1360.886836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.886836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.863802 (E_RNA) where: Base-Base interactions energy: -970.105 where: short stacking energy: -380.749 Base-Backbone interact. energy: 4.123 local terms energy: -398.881451 where: bonds (distance) C4'-P energy: -68.538 bonds (distance) P-C4' energy: -93.207 flat angles C4'-P-C4' energy: -85.838 flat angles P-C4'-P energy: -53.656 tors. eta vs tors. theta energy: -97.641 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: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1339.210380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.210380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.020772 (E_RNA) where: Base-Base interactions energy: -943.878 where: short stacking energy: -349.728 Base-Backbone interact. energy: -2.599 local terms energy: -394.543282 where: bonds (distance) C4'-P energy: -65.861 bonds (distance) P-C4' energy: -87.341 flat angles C4'-P-C4' energy: -84.818 flat angles P-C4'-P energy: -56.161 tors. eta vs tors. theta energy: -100.362 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1285.979008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.979008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.933557 (E_RNA) where: Base-Base interactions energy: -926.360 where: short stacking energy: -377.507 Base-Backbone interact. energy: -4.699 local terms energy: -363.874135 where: bonds (distance) C4'-P energy: -79.071 bonds (distance) P-C4' energy: -75.598 flat angles C4'-P-C4' energy: -74.081 flat angles P-C4'-P energy: -53.055 tors. eta vs tors. theta energy: -82.069 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: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1193.550838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.550838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.765409 (E_RNA) where: Base-Base interactions energy: -821.657 where: short stacking energy: -313.076 Base-Backbone interact. energy: -0.441 local terms energy: -379.668048 where: bonds (distance) C4'-P energy: -80.737 bonds (distance) P-C4' energy: -81.648 flat angles C4'-P-C4' energy: -92.778 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -81.666 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: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1034.726045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.726045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.152830 (E_RNA) where: Base-Base interactions energy: -694.686 where: short stacking energy: -270.044 Base-Backbone interact. energy: 0.022 local terms energy: -355.489215 where: bonds (distance) C4'-P energy: -88.379 bonds (distance) P-C4' energy: -83.766 flat angles C4'-P-C4' energy: -88.039 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -59.162 Dist. restrs. and SS energy: 15.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -976.704123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.704123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.341618 (E_RNA) where: Base-Base interactions energy: -682.312 where: short stacking energy: -270.994 Base-Backbone interact. energy: -1.919 local terms energy: -311.110428 where: bonds (distance) C4'-P energy: -71.230 bonds (distance) P-C4' energy: -71.217 flat angles C4'-P-C4' energy: -62.310 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -60.610 Dist. restrs. and SS energy: 18.637 (S_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: 207 Temperature: 0.900000 Total energy: -1619.290778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.290778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.660846 (E_RNA) where: Base-Base interactions energy: -1139.029 where: short stacking energy: -445.176 Base-Backbone interact. energy: -1.301 local terms energy: -484.331030 where: bonds (distance) C4'-P energy: -95.749 bonds (distance) P-C4' energy: -90.918 flat angles C4'-P-C4' energy: -112.383 flat angles P-C4'-P energy: -63.590 tors. eta vs tors. theta energy: -121.690 Dist. restrs. and SS energy: 5.370 (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: 207 Temperature: 0.950000 Total energy: -1566.516035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.516035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.727126 (E_RNA) where: Base-Base interactions energy: -1122.310 where: short stacking energy: -437.499 Base-Backbone interact. energy: -1.002 local terms energy: -444.415768 where: bonds (distance) C4'-P energy: -86.635 bonds (distance) P-C4' energy: -81.525 flat angles C4'-P-C4' energy: -98.490 flat angles P-C4'-P energy: -61.488 tors. eta vs tors. theta energy: -116.279 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: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1551.880603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.880603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.560322 (E_RNA) where: Base-Base interactions energy: -1079.841 where: short stacking energy: -409.678 Base-Backbone interact. energy: -1.680 local terms energy: -472.039390 where: bonds (distance) C4'-P energy: -85.489 bonds (distance) P-C4' energy: -97.774 flat angles C4'-P-C4' energy: -95.390 flat angles P-C4'-P energy: -86.108 tors. eta vs tors. theta energy: -107.278 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: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1443.137184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.137184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.161707 (E_RNA) where: Base-Base interactions energy: -1016.665 where: short stacking energy: -410.201 Base-Backbone interact. energy: -1.533 local terms energy: -426.963051 where: bonds (distance) C4'-P energy: -75.864 bonds (distance) P-C4' energy: -81.546 flat angles C4'-P-C4' energy: -97.639 flat angles P-C4'-P energy: -64.919 tors. eta vs tors. theta energy: -106.994 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1341.781798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.781798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.500276 (E_RNA) where: Base-Base interactions energy: -924.057 where: short stacking energy: -360.377 Base-Backbone interact. energy: 1.380 local terms energy: -423.823363 where: bonds (distance) C4'-P energy: -93.125 bonds (distance) P-C4' energy: -77.393 flat angles C4'-P-C4' energy: -98.952 flat angles P-C4'-P energy: -65.996 tors. eta vs tors. theta energy: -88.358 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: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1326.728267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.728267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.611843 (E_RNA) where: Base-Base interactions energy: -942.553 where: short stacking energy: -347.528 Base-Backbone interact. energy: -0.993 local terms energy: -387.065671 where: bonds (distance) C4'-P energy: -80.655 bonds (distance) P-C4' energy: -68.012 flat angles C4'-P-C4' energy: -89.024 flat angles P-C4'-P energy: -58.817 tors. eta vs tors. theta energy: -90.557 Dist. restrs. and SS energy: 3.884 (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: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1237.315717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.315717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.459897 (E_RNA) where: Base-Base interactions energy: -884.203 where: short stacking energy: -339.156 Base-Backbone interact. energy: 3.545 local terms energy: -364.802286 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -82.028 flat angles C4'-P-C4' energy: -80.511 flat angles P-C4'-P energy: -47.476 tors. eta vs tors. theta energy: -75.118 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1165.995803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.995803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.532169 (E_RNA) where: Base-Base interactions energy: -801.388 where: short stacking energy: -308.562 Base-Backbone interact. energy: -2.430 local terms energy: -369.714259 where: bonds (distance) C4'-P energy: -69.103 bonds (distance) P-C4' energy: -77.869 flat angles C4'-P-C4' energy: -84.147 flat angles P-C4'-P energy: -57.307 tors. eta vs tors. theta energy: -81.288 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1047.808583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.808583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.255106 (E_RNA) where: Base-Base interactions energy: -726.450 where: short stacking energy: -279.749 Base-Backbone interact. energy: 0.449 local terms energy: -333.253730 where: bonds (distance) C4'-P energy: -64.737 bonds (distance) P-C4' energy: -75.635 flat angles C4'-P-C4' energy: -81.066 flat angles P-C4'-P energy: -44.617 tors. eta vs tors. theta energy: -67.198 Dist. restrs. and SS energy: 11.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -999.446847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.446847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.389251 (E_RNA) where: Base-Base interactions energy: -686.697 where: short stacking energy: -266.874 Base-Backbone interact. energy: -3.975 local terms energy: -311.718048 where: bonds (distance) C4'-P energy: -66.440 bonds (distance) P-C4' energy: -67.459 flat angles C4'-P-C4' energy: -65.030 flat angles P-C4'-P energy: -53.080 tors. eta vs tors. theta energy: -59.710 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1603.361572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.361572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.685572 (E_RNA) where: Base-Base interactions energy: -1149.454 where: short stacking energy: -438.216 Base-Backbone interact. energy: -0.943 local terms energy: -459.288501 where: bonds (distance) C4'-P energy: -87.988 bonds (distance) P-C4' energy: -85.267 flat angles C4'-P-C4' energy: -95.364 flat angles P-C4'-P energy: -76.156 tors. eta vs tors. theta energy: -114.514 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1571.469955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.469955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.835290 (E_RNA) where: Base-Base interactions energy: -1120.071 where: short stacking energy: -440.680 Base-Backbone interact. energy: -1.912 local terms energy: -450.852445 where: bonds (distance) C4'-P energy: -86.254 bonds (distance) P-C4' energy: -82.493 flat angles C4'-P-C4' energy: -100.342 flat angles P-C4'-P energy: -66.032 tors. eta vs tors. theta energy: -115.732 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1461.436457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.436457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.350482 (E_RNA) where: Base-Base interactions energy: -1020.457 where: short stacking energy: -405.085 Base-Backbone interact. energy: -1.730 local terms energy: -440.163689 where: bonds (distance) C4'-P energy: -78.202 bonds (distance) P-C4' energy: -81.833 flat angles C4'-P-C4' energy: -102.979 flat angles P-C4'-P energy: -68.747 tors. eta vs tors. theta energy: -108.403 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1486.237249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.237249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.557263 (E_RNA) where: Base-Base interactions energy: -1036.705 where: short stacking energy: -412.025 Base-Backbone interact. energy: -2.271 local terms energy: -450.581205 where: bonds (distance) C4'-P energy: -87.679 bonds (distance) P-C4' energy: -95.901 flat angles C4'-P-C4' energy: -96.804 flat angles P-C4'-P energy: -59.261 tors. eta vs tors. theta energy: -110.937 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1409.197805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.197805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.235928 (E_RNA) where: Base-Base interactions energy: -984.524 where: short stacking energy: -380.562 Base-Backbone interact. energy: 0.835 local terms energy: -431.546587 where: bonds (distance) C4'-P energy: -81.473 bonds (distance) P-C4' energy: -79.486 flat angles C4'-P-C4' energy: -96.169 flat angles P-C4'-P energy: -68.692 tors. eta vs tors. theta energy: -105.726 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: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1296.337631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.337631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.942743 (E_RNA) where: Base-Base interactions energy: -915.944 where: short stacking energy: -364.398 Base-Backbone interact. energy: 3.769 local terms energy: -388.767921 where: bonds (distance) C4'-P energy: -94.521 bonds (distance) P-C4' energy: -76.388 flat angles C4'-P-C4' energy: -89.120 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -84.498 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1210.159520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.159520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.893552 (E_RNA) where: Base-Base interactions energy: -856.553 where: short stacking energy: -328.664 Base-Backbone interact. energy: -5.206 local terms energy: -359.134041 where: bonds (distance) C4'-P energy: -81.959 bonds (distance) P-C4' energy: -75.800 flat angles C4'-P-C4' energy: -75.158 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -80.472 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: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1173.214716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.214716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.355755 (E_RNA) where: Base-Base interactions energy: -814.184 where: short stacking energy: -319.198 Base-Backbone interact. energy: 1.579 local terms energy: -365.750344 where: bonds (distance) C4'-P energy: -67.618 bonds (distance) P-C4' energy: -87.361 flat angles C4'-P-C4' energy: -95.337 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -71.660 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1117.311448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.311448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.696035 (E_RNA) where: Base-Base interactions energy: -788.564 where: short stacking energy: -303.115 Base-Backbone interact. energy: 1.218 local terms energy: -337.350952 where: bonds (distance) C4'-P energy: -67.601 bonds (distance) P-C4' energy: -63.246 flat angles C4'-P-C4' energy: -78.552 flat angles P-C4'-P energy: -60.153 tors. eta vs tors. theta energy: -67.798 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1052.717523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.717523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.003640 (E_RNA) where: Base-Base interactions energy: -743.585 where: short stacking energy: -309.996 Base-Backbone interact. energy: -3.883 local terms energy: -316.535696 where: bonds (distance) C4'-P energy: -57.876 bonds (distance) P-C4' energy: -71.226 flat angles C4'-P-C4' energy: -64.930 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -78.767 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: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1607.848330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.848330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.980664 (E_RNA) where: Base-Base interactions energy: -1129.803 where: short stacking energy: -446.504 Base-Backbone interact. energy: -3.113 local terms energy: -480.065284 where: bonds (distance) C4'-P energy: -89.605 bonds (distance) P-C4' energy: -104.111 flat angles C4'-P-C4' energy: -102.041 flat angles P-C4'-P energy: -61.824 tors. eta vs tors. theta energy: -122.484 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: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1559.637682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.637682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.311674 (E_RNA) where: Base-Base interactions energy: -1084.247 where: short stacking energy: -431.918 Base-Backbone interact. energy: -1.724 local terms energy: -474.340646 where: bonds (distance) C4'-P energy: -94.534 bonds (distance) P-C4' energy: -95.826 flat angles C4'-P-C4' energy: -104.527 flat angles P-C4'-P energy: -66.511 tors. eta vs tors. theta energy: -112.943 Dist. restrs. and SS energy: 0.674 (S_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: 209 Temperature: 1.000000 Total energy: -1452.157475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.157475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.126514 (E_RNA) where: Base-Base interactions energy: -1014.244 where: short stacking energy: -392.005 Base-Backbone interact. energy: -3.140 local terms energy: -437.742861 where: bonds (distance) C4'-P energy: -90.701 bonds (distance) P-C4' energy: -90.437 flat angles C4'-P-C4' energy: -101.006 flat angles P-C4'-P energy: -49.893 tors. eta vs tors. theta energy: -105.705 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1501.497780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.497780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.618358 (E_RNA) where: Base-Base interactions energy: -1051.351 where: short stacking energy: -412.504 Base-Backbone interact. energy: -0.937 local terms energy: -451.329746 where: bonds (distance) C4'-P energy: -82.569 bonds (distance) P-C4' energy: -92.704 flat angles C4'-P-C4' energy: -92.638 flat angles P-C4'-P energy: -71.174 tors. eta vs tors. theta energy: -112.245 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1383.603156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.603156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.816582 (E_RNA) where: Base-Base interactions energy: -978.537 where: short stacking energy: -361.832 Base-Backbone interact. energy: -2.986 local terms energy: -408.293591 where: bonds (distance) C4'-P energy: -86.491 bonds (distance) P-C4' energy: -72.707 flat angles C4'-P-C4' energy: -95.243 flat angles P-C4'-P energy: -54.689 tors. eta vs tors. theta energy: -99.164 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1292.139041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.139041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.269131 (E_RNA) where: Base-Base interactions energy: -907.476 where: short stacking energy: -340.459 Base-Backbone interact. energy: -2.115 local terms energy: -386.678840 where: bonds (distance) C4'-P energy: -77.196 bonds (distance) P-C4' energy: -87.199 flat angles C4'-P-C4' energy: -88.952 flat angles P-C4'-P energy: -53.033 tors. eta vs tors. theta energy: -80.299 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1268.583736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.583736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.798461 (E_RNA) where: Base-Base interactions energy: -901.515 where: short stacking energy: -342.419 Base-Backbone interact. energy: -0.438 local terms energy: -377.845403 where: bonds (distance) C4'-P energy: -83.060 bonds (distance) P-C4' energy: -89.751 flat angles C4'-P-C4' energy: -76.873 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -88.276 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: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1188.925159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.925159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.600680 (E_RNA) where: Base-Base interactions energy: -840.460 where: short stacking energy: -334.085 Base-Backbone interact. energy: -3.532 local terms energy: -354.608648 where: bonds (distance) C4'-P energy: -66.099 bonds (distance) P-C4' energy: -74.915 flat angles C4'-P-C4' energy: -79.820 flat angles P-C4'-P energy: -52.974 tors. eta vs tors. theta energy: -80.801 Dist. restrs. and SS energy: 9.676 (S_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: 209 Temperature: 1.300000 Total energy: -1073.631081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.631081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.048963 (E_RNA) where: Base-Base interactions energy: -764.358 where: short stacking energy: -298.048 Base-Backbone interact. energy: 0.588 local terms energy: -314.278159 where: bonds (distance) C4'-P energy: -66.149 bonds (distance) P-C4' energy: -73.486 flat angles C4'-P-C4' energy: -72.489 flat angles P-C4'-P energy: -52.616 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1034.939695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.939695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.993557 (E_RNA) where: Base-Base interactions energy: -712.629 where: short stacking energy: -259.720 Base-Backbone interact. energy: -2.452 local terms energy: -323.912178 where: bonds (distance) C4'-P energy: -76.144 bonds (distance) P-C4' energy: -69.322 flat angles C4'-P-C4' energy: -74.703 flat angles P-C4'-P energy: -47.803 tors. eta vs tors. theta energy: -55.940 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1599.926982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.926982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.665520 (E_RNA) where: Base-Base interactions energy: -1129.021 where: short stacking energy: -445.598 Base-Backbone interact. energy: 0.818 local terms energy: -472.462057 where: bonds (distance) C4'-P energy: -96.011 bonds (distance) P-C4' energy: -98.410 flat angles C4'-P-C4' energy: -97.886 flat angles P-C4'-P energy: -64.617 tors. eta vs tors. theta energy: -115.538 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1586.160917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.160917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.478139 (E_RNA) where: Base-Base interactions energy: -1120.595 where: short stacking energy: -434.254 Base-Backbone interact. energy: -2.357 local terms energy: -471.525934 where: bonds (distance) C4'-P energy: -102.591 bonds (distance) P-C4' energy: -92.086 flat angles C4'-P-C4' energy: -98.324 flat angles P-C4'-P energy: -66.230 tors. eta vs tors. theta energy: -112.295 Dist. restrs. and SS energy: 8.317 (S_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: 210 Temperature: 1.000000 Total energy: -1466.526157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.526157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.665563 (E_RNA) where: Base-Base interactions energy: -1029.576 where: short stacking energy: -395.776 Base-Backbone interact. energy: -3.749 local terms energy: -435.341309 where: bonds (distance) C4'-P energy: -81.204 bonds (distance) P-C4' energy: -95.830 flat angles C4'-P-C4' energy: -97.648 flat angles P-C4'-P energy: -63.723 tors. eta vs tors. theta energy: -96.937 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: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1485.661836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.661836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.878001 (E_RNA) where: Base-Base interactions energy: -1059.364 where: short stacking energy: -411.450 Base-Backbone interact. energy: 7.343 local terms energy: -434.857014 where: bonds (distance) C4'-P energy: -76.286 bonds (distance) P-C4' energy: -81.688 flat angles C4'-P-C4' energy: -99.025 flat angles P-C4'-P energy: -67.216 tors. eta vs tors. theta energy: -110.642 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1376.068929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.068929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.857534 (E_RNA) where: Base-Base interactions energy: -974.269 where: short stacking energy: -372.265 Base-Backbone interact. energy: 3.537 local terms energy: -414.125653 where: bonds (distance) C4'-P energy: -82.676 bonds (distance) P-C4' energy: -85.130 flat angles C4'-P-C4' energy: -89.962 flat angles P-C4'-P energy: -53.328 tors. eta vs tors. theta energy: -103.029 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: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1322.085610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.085610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.402344 (E_RNA) where: Base-Base interactions energy: -933.445 where: short stacking energy: -363.951 Base-Backbone interact. energy: 1.291 local terms energy: -393.247528 where: bonds (distance) C4'-P energy: -90.118 bonds (distance) P-C4' energy: -76.437 flat angles C4'-P-C4' energy: -91.738 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -95.933 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1275.170400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.170400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.938808 (E_RNA) where: Base-Base interactions energy: -891.754 where: short stacking energy: -343.911 Base-Backbone interact. energy: -2.537 local terms energy: -388.647841 where: bonds (distance) C4'-P energy: -78.584 bonds (distance) P-C4' energy: -82.505 flat angles C4'-P-C4' energy: -85.370 flat angles P-C4'-P energy: -54.956 tors. eta vs tors. theta energy: -87.233 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: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1168.054932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.054932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.316292 (E_RNA) where: Base-Base interactions energy: -822.972 where: short stacking energy: -335.471 Base-Backbone interact. energy: -1.601 local terms energy: -346.743569 where: bonds (distance) C4'-P energy: -71.373 bonds (distance) P-C4' energy: -57.134 flat angles C4'-P-C4' energy: -79.305 flat angles P-C4'-P energy: -50.211 tors. eta vs tors. theta energy: -88.721 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1107.258342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.258342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.874291 (E_RNA) where: Base-Base interactions energy: -790.947 where: short stacking energy: -304.006 Base-Backbone interact. energy: 6.524 local terms energy: -328.451752 where: bonds (distance) C4'-P energy: -84.056 bonds (distance) P-C4' energy: -73.975 flat angles C4'-P-C4' energy: -69.055 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -66.988 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: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1027.162460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.162460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.572836 (E_RNA) where: Base-Base interactions energy: -720.332 where: short stacking energy: -271.240 Base-Backbone interact. energy: -2.281 local terms energy: -316.960468 where: bonds (distance) C4'-P energy: -68.761 bonds (distance) P-C4' energy: -74.598 flat angles C4'-P-C4' energy: -86.375 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -45.561 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: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1582.135812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.135812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.971572 (E_RNA) where: Base-Base interactions energy: -1132.241 where: short stacking energy: -444.515 Base-Backbone interact. energy: -3.025 local terms energy: -447.705373 where: bonds (distance) C4'-P energy: -90.588 bonds (distance) P-C4' energy: -90.447 flat angles C4'-P-C4' energy: -95.280 flat angles P-C4'-P energy: -52.112 tors. eta vs tors. theta energy: -119.279 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1599.287961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.287961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.413964 (E_RNA) where: Base-Base interactions energy: -1154.074 where: short stacking energy: -430.149 Base-Backbone interact. energy: -5.120 local terms energy: -444.219917 where: bonds (distance) C4'-P energy: -75.308 bonds (distance) P-C4' energy: -98.404 flat angles C4'-P-C4' energy: -89.434 flat angles P-C4'-P energy: -63.019 tors. eta vs tors. theta energy: -118.055 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1491.633374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.633374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.440387 (E_RNA) where: Base-Base interactions energy: -1057.418 where: short stacking energy: -428.094 Base-Backbone interact. energy: -1.393 local terms energy: -435.629672 where: bonds (distance) C4'-P energy: -88.307 bonds (distance) P-C4' energy: -91.186 flat angles C4'-P-C4' energy: -95.691 flat angles P-C4'-P energy: -55.423 tors. eta vs tors. theta energy: -105.024 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: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1488.290626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.290626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.222753 (E_RNA) where: Base-Base interactions energy: -1055.235 where: short stacking energy: -417.966 Base-Backbone interact. energy: 0.171 local terms energy: -435.159360 where: bonds (distance) C4'-P energy: -81.416 bonds (distance) P-C4' energy: -89.386 flat angles C4'-P-C4' energy: -95.081 flat angles P-C4'-P energy: -54.208 tors. eta vs tors. theta energy: -115.069 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: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1359.394944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.394944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.961545 (E_RNA) where: Base-Base interactions energy: -954.955 where: short stacking energy: -364.637 Base-Backbone interact. energy: -0.963 local terms energy: -410.043615 where: bonds (distance) C4'-P energy: -90.871 bonds (distance) P-C4' energy: -74.481 flat angles C4'-P-C4' energy: -85.885 flat angles P-C4'-P energy: -69.702 tors. eta vs tors. theta energy: -89.104 Dist. restrs. and SS energy: 6.567 (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: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1341.283617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.283617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.287114 (E_RNA) where: Base-Base interactions energy: -948.899 where: short stacking energy: -358.252 Base-Backbone interact. energy: -0.942 local terms energy: -394.446289 where: bonds (distance) C4'-P energy: -77.502 bonds (distance) P-C4' energy: -69.199 flat angles C4'-P-C4' energy: -91.884 flat angles P-C4'-P energy: -54.279 tors. eta vs tors. theta energy: -101.582 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: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1230.031697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.031697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.453062 (E_RNA) where: Base-Base interactions energy: -853.838 where: short stacking energy: -338.711 Base-Backbone interact. energy: 1.102 local terms energy: -382.716807 where: bonds (distance) C4'-P energy: -85.834 bonds (distance) P-C4' energy: -81.730 flat angles C4'-P-C4' energy: -97.973 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -74.024 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: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1170.420198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.420198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.297527 (E_RNA) where: Base-Base interactions energy: -813.108 where: short stacking energy: -334.905 Base-Backbone interact. energy: -2.144 local terms energy: -365.045350 where: bonds (distance) C4'-P energy: -67.605 bonds (distance) P-C4' energy: -91.601 flat angles C4'-P-C4' energy: -76.882 flat angles P-C4'-P energy: -54.135 tors. eta vs tors. theta energy: -74.822 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1096.346130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.346130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.288289 (E_RNA) where: Base-Base interactions energy: -779.274 where: short stacking energy: -298.084 Base-Backbone interact. energy: 2.608 local terms energy: -326.621910 where: bonds (distance) C4'-P energy: -63.508 bonds (distance) P-C4' energy: -71.613 flat angles C4'-P-C4' energy: -83.049 flat angles P-C4'-P energy: -52.035 tors. eta vs tors. theta energy: -56.417 Dist. restrs. and SS energy: 6.942 (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: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1037.282049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.282049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.034718 (E_RNA) where: Base-Base interactions energy: -727.875 where: short stacking energy: -273.508 Base-Backbone interact. energy: -1.823 local terms energy: -314.337440 where: bonds (distance) C4'-P energy: -56.467 bonds (distance) P-C4' energy: -79.739 flat angles C4'-P-C4' energy: -80.984 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -55.277 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1627.395783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.395783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.079754 (E_RNA) where: Base-Base interactions energy: -1150.526 where: short stacking energy: -450.494 Base-Backbone interact. energy: -0.681 local terms energy: -479.872539 where: bonds (distance) C4'-P energy: -91.672 bonds (distance) P-C4' energy: -97.989 flat angles C4'-P-C4' energy: -99.661 flat angles P-C4'-P energy: -69.312 tors. eta vs tors. theta energy: -121.239 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: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1573.514179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.514179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.280999 (E_RNA) where: Base-Base interactions energy: -1114.483 where: short stacking energy: -433.787 Base-Backbone interact. energy: -3.014 local terms energy: -456.784316 where: bonds (distance) C4'-P energy: -86.165 bonds (distance) P-C4' energy: -94.426 flat angles C4'-P-C4' energy: -93.832 flat angles P-C4'-P energy: -71.495 tors. eta vs tors. theta energy: -110.866 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1488.529680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.529680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.607058 (E_RNA) where: Base-Base interactions energy: -1026.821 where: short stacking energy: -406.501 Base-Backbone interact. energy: -0.809 local terms energy: -462.976705 where: bonds (distance) C4'-P energy: -97.508 bonds (distance) P-C4' energy: -96.497 flat angles C4'-P-C4' energy: -89.887 flat angles P-C4'-P energy: -75.031 tors. eta vs tors. theta energy: -104.054 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: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1496.334889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.334889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.056213 (E_RNA) where: Base-Base interactions energy: -1038.570 where: short stacking energy: -412.717 Base-Backbone interact. energy: 0.859 local terms energy: -460.344941 where: bonds (distance) C4'-P energy: -91.122 bonds (distance) P-C4' energy: -96.795 flat angles C4'-P-C4' energy: -92.382 flat angles P-C4'-P energy: -63.537 tors. eta vs tors. theta energy: -116.509 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: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1382.081560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.081560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.738053 (E_RNA) where: Base-Base interactions energy: -961.620 where: short stacking energy: -376.230 Base-Backbone interact. energy: 5.079 local terms energy: -429.197265 where: bonds (distance) C4'-P energy: -90.950 bonds (distance) P-C4' energy: -79.951 flat angles C4'-P-C4' energy: -88.744 flat angles P-C4'-P energy: -70.305 tors. eta vs tors. theta energy: -99.247 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1327.200075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.200075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.443114 (E_RNA) where: Base-Base interactions energy: -902.918 where: short stacking energy: -361.485 Base-Backbone interact. energy: -1.844 local terms energy: -425.681278 where: bonds (distance) C4'-P energy: -85.376 bonds (distance) P-C4' energy: -91.325 flat angles C4'-P-C4' energy: -97.173 flat angles P-C4'-P energy: -58.423 tors. eta vs tors. theta energy: -93.384 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1250.646751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.646751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.524487 (E_RNA) where: Base-Base interactions energy: -885.503 where: short stacking energy: -342.463 Base-Backbone interact. energy: -1.838 local terms energy: -370.183020 where: bonds (distance) C4'-P energy: -71.298 bonds (distance) P-C4' energy: -91.699 flat angles C4'-P-C4' energy: -79.444 flat angles P-C4'-P energy: -48.366 tors. eta vs tors. theta energy: -79.376 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1192.795458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.795458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.374873 (E_RNA) where: Base-Base interactions energy: -814.671 where: short stacking energy: -326.950 Base-Backbone interact. energy: 1.549 local terms energy: -388.253646 where: bonds (distance) C4'-P energy: -75.717 bonds (distance) P-C4' energy: -86.125 flat angles C4'-P-C4' energy: -98.097 flat angles P-C4'-P energy: -48.779 tors. eta vs tors. theta energy: -79.535 Dist. restrs. and SS energy: 8.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1067.844089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.844089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.679773 (E_RNA) where: Base-Base interactions energy: -736.996 where: short stacking energy: -293.622 Base-Backbone interact. energy: -0.101 local terms energy: -339.582500 where: bonds (distance) C4'-P energy: -73.046 bonds (distance) P-C4' energy: -71.611 flat angles C4'-P-C4' energy: -84.799 flat angles P-C4'-P energy: -52.187 tors. eta vs tors. theta energy: -57.939 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: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1052.473742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.473742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.838889 (E_RNA) where: Base-Base interactions energy: -739.736 where: short stacking energy: -283.289 Base-Backbone interact. energy: -1.339 local terms energy: -320.764071 where: bonds (distance) C4'-P energy: -69.199 bonds (distance) P-C4' energy: -85.310 flat angles C4'-P-C4' energy: -60.002 flat angles P-C4'-P energy: -45.627 tors. eta vs tors. theta energy: -60.626 Dist. restrs. and SS energy: 9.365 (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: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1599.943295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.943295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.413198 (E_RNA) where: Base-Base interactions energy: -1132.340 where: short stacking energy: -435.030 Base-Backbone interact. energy: -0.824 local terms energy: -470.249336 where: bonds (distance) C4'-P energy: -89.272 bonds (distance) P-C4' energy: -98.119 flat angles C4'-P-C4' energy: -103.409 flat angles P-C4'-P energy: -63.518 tors. eta vs tors. theta energy: -115.932 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: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1524.701495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.701495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.527511 (E_RNA) where: Base-Base interactions energy: -1072.217 where: short stacking energy: -405.222 Base-Backbone interact. energy: -2.573 local terms energy: -451.737302 where: bonds (distance) C4'-P energy: -84.867 bonds (distance) P-C4' energy: -85.419 flat angles C4'-P-C4' energy: -102.106 flat angles P-C4'-P energy: -72.648 tors. eta vs tors. theta energy: -106.697 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1486.996415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.996415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.934804 (E_RNA) where: Base-Base interactions energy: -1033.638 where: short stacking energy: -420.192 Base-Backbone interact. energy: -2.620 local terms energy: -451.677387 where: bonds (distance) C4'-P energy: -83.391 bonds (distance) P-C4' energy: -92.157 flat angles C4'-P-C4' energy: -101.295 flat angles P-C4'-P energy: -58.928 tors. eta vs tors. theta energy: -115.905 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1519.046908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.046908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.936226 (E_RNA) where: Base-Base interactions energy: -1070.692 where: short stacking energy: -414.029 Base-Backbone interact. energy: 2.248 local terms energy: -452.492257 where: bonds (distance) C4'-P energy: -81.841 bonds (distance) P-C4' energy: -97.455 flat angles C4'-P-C4' energy: -99.158 flat angles P-C4'-P energy: -58.225 tors. eta vs tors. theta energy: -115.813 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: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1366.904039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.904039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.373846 (E_RNA) where: Base-Base interactions energy: -968.218 where: short stacking energy: -368.344 Base-Backbone interact. energy: -1.394 local terms energy: -403.761687 where: bonds (distance) C4'-P energy: -83.782 bonds (distance) P-C4' energy: -83.332 flat angles C4'-P-C4' energy: -84.607 flat angles P-C4'-P energy: -63.057 tors. eta vs tors. theta energy: -88.984 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1326.968736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.968736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.440460 (E_RNA) where: Base-Base interactions energy: -951.276 where: short stacking energy: -352.280 Base-Backbone interact. energy: 2.200 local terms energy: -381.364580 where: bonds (distance) C4'-P energy: -73.846 bonds (distance) P-C4' energy: -68.629 flat angles C4'-P-C4' energy: -89.676 flat angles P-C4'-P energy: -60.148 tors. eta vs tors. theta energy: -89.065 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: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1275.139895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.139895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.689574 (E_RNA) where: Base-Base interactions energy: -872.687 where: short stacking energy: -342.436 Base-Backbone interact. energy: -3.770 local terms energy: -404.233159 where: bonds (distance) C4'-P energy: -65.948 bonds (distance) P-C4' energy: -81.728 flat angles C4'-P-C4' energy: -99.369 flat angles P-C4'-P energy: -59.498 tors. eta vs tors. theta energy: -97.690 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: 213 Temperature: 1.250000 Total energy: -1174.082439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.082439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.564486 (E_RNA) where: Base-Base interactions energy: -834.639 where: short stacking energy: -331.184 Base-Backbone interact. energy: 1.594 local terms energy: -345.519718 where: bonds (distance) C4'-P energy: -59.427 bonds (distance) P-C4' energy: -81.618 flat angles C4'-P-C4' energy: -78.651 flat angles P-C4'-P energy: -47.649 tors. eta vs tors. theta energy: -78.174 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1099.187234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.187234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.712161 (E_RNA) where: Base-Base interactions energy: -746.057 where: short stacking energy: -279.269 Base-Backbone interact. energy: -0.521 local terms energy: -361.134130 where: bonds (distance) C4'-P energy: -75.261 bonds (distance) P-C4' energy: -79.694 flat angles C4'-P-C4' energy: -73.876 flat angles P-C4'-P energy: -61.149 tors. eta vs tors. theta energy: -71.154 Dist. restrs. and SS energy: 8.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1132.922978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.922978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.394619 (E_RNA) where: Base-Base interactions energy: -794.773 where: short stacking energy: -293.621 Base-Backbone interact. energy: 1.089 local terms energy: -346.710923 where: bonds (distance) C4'-P energy: -73.870 bonds (distance) P-C4' energy: -68.409 flat angles C4'-P-C4' energy: -86.076 flat angles P-C4'-P energy: -49.335 tors. eta vs tors. theta energy: -69.021 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1597.160230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.160230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.998366 (E_RNA) where: Base-Base interactions energy: -1121.822 where: short stacking energy: -435.968 Base-Backbone interact. energy: -1.411 local terms energy: -477.764929 where: bonds (distance) C4'-P energy: -98.461 bonds (distance) P-C4' energy: -99.372 flat angles C4'-P-C4' energy: -106.499 flat angles P-C4'-P energy: -63.542 tors. eta vs tors. theta energy: -109.890 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: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1513.701034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.701034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.470206 (E_RNA) where: Base-Base interactions energy: -1069.748 where: short stacking energy: -424.932 Base-Backbone interact. energy: 0.754 local terms energy: -445.476836 where: bonds (distance) C4'-P energy: -91.821 bonds (distance) P-C4' energy: -77.657 flat angles C4'-P-C4' energy: -96.864 flat angles P-C4'-P energy: -68.384 tors. eta vs tors. theta energy: -110.750 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1531.930415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.930415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.169889 (E_RNA) where: Base-Base interactions energy: -1066.224 where: short stacking energy: -429.983 Base-Backbone interact. energy: -0.372 local terms energy: -466.574247 where: bonds (distance) C4'-P energy: -90.508 bonds (distance) P-C4' energy: -94.054 flat angles C4'-P-C4' energy: -100.491 flat angles P-C4'-P energy: -63.636 tors. eta vs tors. theta energy: -117.885 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1453.896697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.896697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.575042 (E_RNA) where: Base-Base interactions energy: -1019.844 where: short stacking energy: -391.237 Base-Backbone interact. energy: 2.211 local terms energy: -436.942236 where: bonds (distance) C4'-P energy: -88.956 bonds (distance) P-C4' energy: -89.881 flat angles C4'-P-C4' energy: -88.553 flat angles P-C4'-P energy: -70.611 tors. eta vs tors. theta energy: -98.942 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1369.697062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.697062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.194543 (E_RNA) where: Base-Base interactions energy: -958.332 where: short stacking energy: -375.609 Base-Backbone interact. energy: -0.734 local terms energy: -418.128596 where: bonds (distance) C4'-P energy: -87.465 bonds (distance) P-C4' energy: -82.734 flat angles C4'-P-C4' energy: -96.994 flat angles P-C4'-P energy: -55.637 tors. eta vs tors. theta energy: -95.298 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1368.117428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.117428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.846185 (E_RNA) where: Base-Base interactions energy: -987.616 where: short stacking energy: -400.180 Base-Backbone interact. energy: 1.681 local terms energy: -386.911781 where: bonds (distance) C4'-P energy: -73.338 bonds (distance) P-C4' energy: -72.716 flat angles C4'-P-C4' energy: -84.701 flat angles P-C4'-P energy: -48.797 tors. eta vs tors. theta energy: -107.359 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: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1304.116756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.116756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.239390 (E_RNA) where: Base-Base interactions energy: -931.878 where: short stacking energy: -366.308 Base-Backbone interact. energy: 2.636 local terms energy: -383.996920 where: bonds (distance) C4'-P energy: -72.394 bonds (distance) P-C4' energy: -81.442 flat angles C4'-P-C4' energy: -90.900 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -100.792 Dist. restrs. and SS energy: 9.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1155.281575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.281575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.363332 (E_RNA) where: Base-Base interactions energy: -772.978 where: short stacking energy: -316.207 Base-Backbone interact. energy: -1.279 local terms energy: -386.105569 where: bonds (distance) C4'-P energy: -80.931 bonds (distance) P-C4' energy: -80.408 flat angles C4'-P-C4' energy: -99.390 flat angles P-C4'-P energy: -48.687 tors. eta vs tors. theta energy: -76.689 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1081.521660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.521660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.773725 (E_RNA) where: Base-Base interactions energy: -744.582 where: short stacking energy: -293.096 Base-Backbone interact. energy: 0.849 local terms energy: -343.041123 where: bonds (distance) C4'-P energy: -80.649 bonds (distance) P-C4' energy: -71.283 flat angles C4'-P-C4' energy: -74.520 flat angles P-C4'-P energy: -52.437 tors. eta vs tors. theta energy: -64.151 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1047.294334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.294334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.548820 (E_RNA) where: Base-Base interactions energy: -720.885 where: short stacking energy: -295.510 Base-Backbone interact. energy: 0.458 local terms energy: -343.122316 where: bonds (distance) C4'-P energy: -76.800 bonds (distance) P-C4' energy: -80.975 flat angles C4'-P-C4' energy: -84.592 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -63.018 Dist. restrs. and SS energy: 16.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1642.727310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.727310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.219808 (E_RNA) where: Base-Base interactions energy: -1163.685 where: short stacking energy: -456.686 Base-Backbone interact. energy: -1.376 local terms energy: -483.159007 where: bonds (distance) C4'-P energy: -98.606 bonds (distance) P-C4' energy: -98.267 flat angles C4'-P-C4' energy: -103.188 flat angles P-C4'-P energy: -63.413 tors. eta vs tors. theta energy: -119.685 Dist. restrs. and SS energy: 5.492 (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: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1523.002142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.002142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.794117 (E_RNA) where: Base-Base interactions energy: -1074.527 where: short stacking energy: -411.076 Base-Backbone interact. energy: -1.157 local terms energy: -448.110031 where: bonds (distance) C4'-P energy: -91.472 bonds (distance) P-C4' energy: -87.264 flat angles C4'-P-C4' energy: -92.694 flat angles P-C4'-P energy: -58.674 tors. eta vs tors. theta energy: -118.006 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1520.196275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.196275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.126167 (E_RNA) where: Base-Base interactions energy: -1080.773 where: short stacking energy: -412.887 Base-Backbone interact. energy: -0.129 local terms energy: -443.224150 where: bonds (distance) C4'-P energy: -84.976 bonds (distance) P-C4' energy: -87.934 flat angles C4'-P-C4' energy: -94.585 flat angles P-C4'-P energy: -64.724 tors. eta vs tors. theta energy: -111.005 Dist. restrs. and SS energy: 3.930 (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: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1435.063511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.063511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.831542 (E_RNA) where: Base-Base interactions energy: -986.805 where: short stacking energy: -405.543 Base-Backbone interact. energy: -3.944 local terms energy: -447.082701 where: bonds (distance) C4'-P energy: -80.203 bonds (distance) P-C4' energy: -92.527 flat angles C4'-P-C4' energy: -98.700 flat angles P-C4'-P energy: -77.127 tors. eta vs tors. theta energy: -98.526 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1388.877696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.877696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.713829 (E_RNA) where: Base-Base interactions energy: -977.474 where: short stacking energy: -371.462 Base-Backbone interact. energy: 4.929 local terms energy: -420.168850 where: bonds (distance) C4'-P energy: -78.211 bonds (distance) P-C4' energy: -92.640 flat angles C4'-P-C4' energy: -85.191 flat angles P-C4'-P energy: -68.897 tors. eta vs tors. theta energy: -95.229 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: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1309.674585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.674585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.071086 (E_RNA) where: Base-Base interactions energy: -895.292 where: short stacking energy: -374.889 Base-Backbone interact. energy: -1.409 local terms energy: -416.370044 where: bonds (distance) C4'-P energy: -85.970 bonds (distance) P-C4' energy: -90.368 flat angles C4'-P-C4' energy: -87.168 flat angles P-C4'-P energy: -53.202 tors. eta vs tors. theta energy: -99.662 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1257.317264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.317264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.829950 (E_RNA) where: Base-Base interactions energy: -885.065 where: short stacking energy: -330.343 Base-Backbone interact. energy: 1.969 local terms energy: -381.733989 where: bonds (distance) C4'-P energy: -83.660 bonds (distance) P-C4' energy: -79.537 flat angles C4'-P-C4' energy: -83.185 flat angles P-C4'-P energy: -54.767 tors. eta vs tors. theta energy: -80.585 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: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1112.783289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.783289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.480230 (E_RNA) where: Base-Base interactions energy: -753.705 where: short stacking energy: -301.573 Base-Backbone interact. energy: 1.371 local terms energy: -364.146310 where: bonds (distance) C4'-P energy: -80.743 bonds (distance) P-C4' energy: -88.737 flat angles C4'-P-C4' energy: -77.558 flat angles P-C4'-P energy: -54.344 tors. eta vs tors. theta energy: -62.764 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1116.985682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.985682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.532627 (E_RNA) where: Base-Base interactions energy: -783.439 where: short stacking energy: -287.243 Base-Backbone interact. energy: -1.045 local terms energy: -341.049140 where: bonds (distance) C4'-P energy: -77.402 bonds (distance) P-C4' energy: -73.947 flat angles C4'-P-C4' energy: -68.238 flat angles P-C4'-P energy: -56.270 tors. eta vs tors. theta energy: -65.192 Dist. restrs. and SS energy: 8.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1044.223267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.223267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.236848 (E_RNA) where: Base-Base interactions energy: -722.923 where: short stacking energy: -280.163 Base-Backbone interact. energy: 1.462 local terms energy: -328.775151 where: bonds (distance) C4'-P energy: -69.718 bonds (distance) P-C4' energy: -83.554 flat angles C4'-P-C4' energy: -80.369 flat angles P-C4'-P energy: -44.094 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1633.009366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.009366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.873989 (E_RNA) where: Base-Base interactions energy: -1166.531 where: short stacking energy: -443.503 Base-Backbone interact. energy: -4.579 local terms energy: -467.763999 where: bonds (distance) C4'-P energy: -92.633 bonds (distance) P-C4' energy: -84.669 flat angles C4'-P-C4' energy: -101.351 flat angles P-C4'-P energy: -72.249 tors. eta vs tors. theta energy: -116.861 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1558.468973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.468973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.654123 (E_RNA) where: Base-Base interactions energy: -1112.528 where: short stacking energy: -424.042 Base-Backbone interact. energy: -3.639 local terms energy: -442.486256 where: bonds (distance) C4'-P energy: -85.548 bonds (distance) P-C4' energy: -87.261 flat angles C4'-P-C4' energy: -102.784 flat angles P-C4'-P energy: -50.814 tors. eta vs tors. theta energy: -116.080 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1504.494854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.494854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.300154 (E_RNA) where: Base-Base interactions energy: -1070.327 where: short stacking energy: -418.311 Base-Backbone interact. energy: -2.586 local terms energy: -434.387514 where: bonds (distance) C4'-P energy: -78.765 bonds (distance) P-C4' energy: -79.733 flat angles C4'-P-C4' energy: -100.580 flat angles P-C4'-P energy: -65.430 tors. eta vs tors. theta energy: -109.879 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1456.346311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.346311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.616973 (E_RNA) where: Base-Base interactions energy: -1030.233 where: short stacking energy: -399.100 Base-Backbone interact. energy: -4.412 local terms energy: -424.972218 where: bonds (distance) C4'-P energy: -74.537 bonds (distance) P-C4' energy: -93.654 flat angles C4'-P-C4' energy: -99.606 flat angles P-C4'-P energy: -56.116 tors. eta vs tors. theta energy: -101.060 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1370.558310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.558310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.142053 (E_RNA) where: Base-Base interactions energy: -975.993 where: short stacking energy: -381.924 Base-Backbone interact. energy: 4.265 local terms energy: -402.414546 where: bonds (distance) C4'-P energy: -77.379 bonds (distance) P-C4' energy: -86.020 flat angles C4'-P-C4' energy: -91.209 flat angles P-C4'-P energy: -47.783 tors. eta vs tors. theta energy: -100.022 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: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1279.098290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.098290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.714991 (E_RNA) where: Base-Base interactions energy: -910.226 where: short stacking energy: -369.163 Base-Backbone interact. energy: 1.585 local terms energy: -379.074501 where: bonds (distance) C4'-P energy: -73.698 bonds (distance) P-C4' energy: -67.900 flat angles C4'-P-C4' energy: -87.806 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -104.525 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: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1280.118025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.118025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.969647 (E_RNA) where: Base-Base interactions energy: -943.886 where: short stacking energy: -362.032 Base-Backbone interact. energy: 2.109 local terms energy: -346.192428 where: bonds (distance) C4'-P energy: -67.916 bonds (distance) P-C4' energy: -65.380 flat angles C4'-P-C4' energy: -88.164 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -83.915 Dist. restrs. and SS energy: 7.852 (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: 216 Temperature: 1.250000 Total energy: -1153.442376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.442376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.233879 (E_RNA) where: Base-Base interactions energy: -823.872 where: short stacking energy: -334.997 Base-Backbone interact. energy: -1.403 local terms energy: -340.959520 where: bonds (distance) C4'-P energy: -69.764 bonds (distance) P-C4' energy: -60.555 flat angles C4'-P-C4' energy: -71.791 flat angles P-C4'-P energy: -53.142 tors. eta vs tors. theta energy: -85.708 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: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1157.857384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.857384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.501432 (E_RNA) where: Base-Base interactions energy: -794.840 where: short stacking energy: -318.744 Base-Backbone interact. energy: -2.069 local terms energy: -364.592099 where: bonds (distance) C4'-P energy: -74.666 bonds (distance) P-C4' energy: -75.200 flat angles C4'-P-C4' energy: -92.278 flat angles P-C4'-P energy: -47.527 tors. eta vs tors. theta energy: -74.922 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1086.722056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.722056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.158583 (E_RNA) where: Base-Base interactions energy: -763.190 where: short stacking energy: -287.313 Base-Backbone interact. energy: -2.659 local terms energy: -329.309939 where: bonds (distance) C4'-P energy: -63.637 bonds (distance) P-C4' energy: -81.770 flat angles C4'-P-C4' energy: -75.903 flat angles P-C4'-P energy: -57.268 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1626.760801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.760801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.784150 (E_RNA) where: Base-Base interactions energy: -1138.411 where: short stacking energy: -456.113 Base-Backbone interact. energy: -1.748 local terms energy: -491.624853 where: bonds (distance) C4'-P energy: -93.816 bonds (distance) P-C4' energy: -86.091 flat angles C4'-P-C4' energy: -101.330 flat angles P-C4'-P energy: -75.852 tors. eta vs tors. theta energy: -134.536 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: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1541.614978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.614978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.440759 (E_RNA) where: Base-Base interactions energy: -1078.088 where: short stacking energy: -416.318 Base-Backbone interact. energy: -3.885 local terms energy: -460.467493 where: bonds (distance) C4'-P energy: -93.911 bonds (distance) P-C4' energy: -84.650 flat angles C4'-P-C4' energy: -103.720 flat angles P-C4'-P energy: -67.931 tors. eta vs tors. theta energy: -110.254 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1519.950343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.950343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.157923 (E_RNA) where: Base-Base interactions energy: -1087.845 where: short stacking energy: -406.097 Base-Backbone interact. energy: -4.358 local terms energy: -428.954969 where: bonds (distance) C4'-P energy: -74.526 bonds (distance) P-C4' energy: -78.192 flat angles C4'-P-C4' energy: -103.157 flat angles P-C4'-P energy: -65.501 tors. eta vs tors. theta energy: -107.579 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1412.680485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.680485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.155838 (E_RNA) where: Base-Base interactions energy: -985.600 where: short stacking energy: -394.741 Base-Backbone interact. energy: -1.299 local terms energy: -430.257154 where: bonds (distance) C4'-P energy: -76.919 bonds (distance) P-C4' energy: -90.446 flat angles C4'-P-C4' energy: -103.951 flat angles P-C4'-P energy: -55.270 tors. eta vs tors. theta energy: -103.671 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1402.307987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.307987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.492601 (E_RNA) where: Base-Base interactions energy: -976.609 where: short stacking energy: -386.988 Base-Backbone interact. energy: -0.798 local terms energy: -426.084696 where: bonds (distance) C4'-P energy: -92.609 bonds (distance) P-C4' energy: -92.888 flat angles C4'-P-C4' energy: -87.688 flat angles P-C4'-P energy: -53.016 tors. eta vs tors. theta energy: -99.883 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1310.817811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.817811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.461911 (E_RNA) where: Base-Base interactions energy: -945.831 where: short stacking energy: -364.123 Base-Backbone interact. energy: -1.868 local terms energy: -369.763055 where: bonds (distance) C4'-P energy: -69.781 bonds (distance) P-C4' energy: -68.712 flat angles C4'-P-C4' energy: -94.586 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -91.731 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1264.683060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.683060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.799210 (E_RNA) where: Base-Base interactions energy: -906.610 where: short stacking energy: -365.698 Base-Backbone interact. energy: 2.113 local terms energy: -363.302910 where: bonds (distance) C4'-P energy: -79.430 bonds (distance) P-C4' energy: -75.448 flat angles C4'-P-C4' energy: -69.632 flat angles P-C4'-P energy: -52.855 tors. eta vs tors. theta energy: -85.938 Dist. restrs. and SS energy: 3.116 (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: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1214.025524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.025524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.298137 (E_RNA) where: Base-Base interactions energy: -855.940 where: short stacking energy: -325.773 Base-Backbone interact. energy: -0.834 local terms energy: -361.524089 where: bonds (distance) C4'-P energy: -63.316 bonds (distance) P-C4' energy: -81.446 flat angles C4'-P-C4' energy: -89.951 flat angles P-C4'-P energy: -53.673 tors. eta vs tors. theta energy: -73.138 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1093.489880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.489880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.056997 (E_RNA) where: Base-Base interactions energy: -749.623 where: short stacking energy: -300.858 Base-Backbone interact. energy: -2.360 local terms energy: -350.073283 where: bonds (distance) C4'-P energy: -66.450 bonds (distance) P-C4' energy: -83.156 flat angles C4'-P-C4' energy: -81.522 flat angles P-C4'-P energy: -43.172 tors. eta vs tors. theta energy: -75.773 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: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1050.174501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.174501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.300243 (E_RNA) where: Base-Base interactions energy: -698.064 where: short stacking energy: -293.549 Base-Backbone interact. energy: -2.329 local terms energy: -358.907335 where: bonds (distance) C4'-P energy: -76.035 bonds (distance) P-C4' energy: -87.489 flat angles C4'-P-C4' energy: -75.348 flat angles P-C4'-P energy: -48.199 tors. eta vs tors. theta energy: -71.836 Dist. restrs. and SS energy: 9.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1638.201222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.201222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.255001 (E_RNA) where: Base-Base interactions energy: -1179.827 where: short stacking energy: -434.764 Base-Backbone interact. energy: -2.252 local terms energy: -462.175864 where: bonds (distance) C4'-P energy: -91.392 bonds (distance) P-C4' energy: -88.672 flat angles C4'-P-C4' energy: -91.635 flat angles P-C4'-P energy: -66.710 tors. eta vs tors. theta energy: -123.766 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1581.019370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.019370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.179041 (E_RNA) where: Base-Base interactions energy: -1114.747 where: short stacking energy: -420.514 Base-Backbone interact. energy: -1.909 local terms energy: -465.523584 where: bonds (distance) C4'-P energy: -98.400 bonds (distance) P-C4' energy: -83.607 flat angles C4'-P-C4' energy: -99.199 flat angles P-C4'-P energy: -67.183 tors. eta vs tors. theta energy: -117.135 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1490.243129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.243129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.032077 (E_RNA) where: Base-Base interactions energy: -1081.908 where: short stacking energy: -434.044 Base-Backbone interact. energy: 0.783 local terms energy: -412.907639 where: bonds (distance) C4'-P energy: -78.380 bonds (distance) P-C4' energy: -82.779 flat angles C4'-P-C4' energy: -95.888 flat angles P-C4'-P energy: -50.164 tors. eta vs tors. theta energy: -105.696 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1412.683904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.683904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.740079 (E_RNA) where: Base-Base interactions energy: -983.745 where: short stacking energy: -373.874 Base-Backbone interact. energy: 1.664 local terms energy: -434.659580 where: bonds (distance) C4'-P energy: -79.482 bonds (distance) P-C4' energy: -91.011 flat angles C4'-P-C4' energy: -98.682 flat angles P-C4'-P energy: -70.181 tors. eta vs tors. theta energy: -95.303 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1405.903407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.903407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.848129 (E_RNA) where: Base-Base interactions energy: -1003.565 where: short stacking energy: -384.764 Base-Backbone interact. energy: -3.012 local terms energy: -400.271137 where: bonds (distance) C4'-P energy: -76.015 bonds (distance) P-C4' energy: -75.280 flat angles C4'-P-C4' energy: -89.220 flat angles P-C4'-P energy: -62.353 tors. eta vs tors. theta energy: -97.403 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1313.272987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.272987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.651803 (E_RNA) where: Base-Base interactions energy: -918.963 where: short stacking energy: -356.042 Base-Backbone interact. energy: -1.403 local terms energy: -402.285083 where: bonds (distance) C4'-P energy: -95.002 bonds (distance) P-C4' energy: -87.327 flat angles C4'-P-C4' energy: -76.110 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -105.221 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: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1301.742311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.742311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.975290 (E_RNA) where: Base-Base interactions energy: -912.521 where: short stacking energy: -364.745 Base-Backbone interact. energy: -3.888 local terms energy: -392.566209 where: bonds (distance) C4'-P energy: -80.676 bonds (distance) P-C4' energy: -80.898 flat angles C4'-P-C4' energy: -86.959 flat angles P-C4'-P energy: -47.328 tors. eta vs tors. theta energy: -96.705 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1234.370448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.370448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.744607 (E_RNA) where: Base-Base interactions energy: -877.032 where: short stacking energy: -331.497 Base-Backbone interact. energy: -1.840 local terms energy: -356.872382 where: bonds (distance) C4'-P energy: -64.969 bonds (distance) P-C4' energy: -71.226 flat angles C4'-P-C4' energy: -90.333 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -87.075 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1129.977110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.977110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.870974 (E_RNA) where: Base-Base interactions energy: -775.952 where: short stacking energy: -297.313 Base-Backbone interact. energy: -2.523 local terms energy: -358.396376 where: bonds (distance) C4'-P energy: -70.320 bonds (distance) P-C4' energy: -79.185 flat angles C4'-P-C4' energy: -84.122 flat angles P-C4'-P energy: -55.770 tors. eta vs tors. theta energy: -68.999 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -966.869794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.869794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.291679 (E_RNA) where: Base-Base interactions energy: -677.185 where: short stacking energy: -261.042 Base-Backbone interact. energy: -3.066 local terms energy: -302.040221 where: bonds (distance) C4'-P energy: -59.248 bonds (distance) P-C4' energy: -71.657 flat angles C4'-P-C4' energy: -58.535 flat angles P-C4'-P energy: -59.214 tors. eta vs tors. theta energy: -53.387 Dist. restrs. and SS energy: 15.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1625.508256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.508256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.582670 (E_RNA) where: Base-Base interactions energy: -1163.199 where: short stacking energy: -440.108 Base-Backbone interact. energy: -2.003 local terms energy: -465.380058 where: bonds (distance) C4'-P energy: -81.564 bonds (distance) P-C4' energy: -89.485 flat angles C4'-P-C4' energy: -107.823 flat angles P-C4'-P energy: -63.769 tors. eta vs tors. theta energy: -122.739 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1549.693498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.693498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.691579 (E_RNA) where: Base-Base interactions energy: -1114.474 where: short stacking energy: -425.710 Base-Backbone interact. energy: -0.973 local terms energy: -437.244648 where: bonds (distance) C4'-P energy: -85.449 bonds (distance) P-C4' energy: -88.100 flat angles C4'-P-C4' energy: -91.585 flat angles P-C4'-P energy: -58.448 tors. eta vs tors. theta energy: -113.662 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1524.409477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.409477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.855261 (E_RNA) where: Base-Base interactions energy: -1084.714 where: short stacking energy: -417.365 Base-Backbone interact. energy: -0.998 local terms energy: -440.143370 where: bonds (distance) C4'-P energy: -91.705 bonds (distance) P-C4' energy: -86.466 flat angles C4'-P-C4' energy: -100.585 flat angles P-C4'-P energy: -52.905 tors. eta vs tors. theta energy: -108.483 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1446.924587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.924587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.430057 (E_RNA) where: Base-Base interactions energy: -1016.854 where: short stacking energy: -405.489 Base-Backbone interact. energy: -2.111 local terms energy: -429.464862 where: bonds (distance) C4'-P energy: -83.755 bonds (distance) P-C4' energy: -83.059 flat angles C4'-P-C4' energy: -101.528 flat angles P-C4'-P energy: -57.267 tors. eta vs tors. theta energy: -103.856 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: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1359.293177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.293177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.095485 (E_RNA) where: Base-Base interactions energy: -942.461 where: short stacking energy: -381.103 Base-Backbone interact. energy: -1.319 local terms energy: -419.315058 where: bonds (distance) C4'-P energy: -72.238 bonds (distance) P-C4' energy: -89.821 flat angles C4'-P-C4' energy: -99.536 flat angles P-C4'-P energy: -60.395 tors. eta vs tors. theta energy: -97.325 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1299.952086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.952086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.514485 (E_RNA) where: Base-Base interactions energy: -917.926 where: short stacking energy: -348.507 Base-Backbone interact. energy: -2.960 local terms energy: -383.628115 where: bonds (distance) C4'-P energy: -79.981 bonds (distance) P-C4' energy: -82.763 flat angles C4'-P-C4' energy: -93.945 flat angles P-C4'-P energy: -43.745 tors. eta vs tors. theta energy: -83.193 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1260.514206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.514206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.769742 (E_RNA) where: Base-Base interactions energy: -904.450 where: short stacking energy: -354.569 Base-Backbone interact. energy: -0.306 local terms energy: -363.013488 where: bonds (distance) C4'-P energy: -72.049 bonds (distance) P-C4' energy: -70.400 flat angles C4'-P-C4' energy: -83.990 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -93.501 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1250.603105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.603105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.023656 (E_RNA) where: Base-Base interactions energy: -884.592 where: short stacking energy: -342.977 Base-Backbone interact. energy: 2.463 local terms energy: -369.894613 where: bonds (distance) C4'-P energy: -74.810 bonds (distance) P-C4' energy: -89.083 flat angles C4'-P-C4' energy: -84.917 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -83.827 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1139.003540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.003540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.406576 (E_RNA) where: Base-Base interactions energy: -807.636 where: short stacking energy: -324.933 Base-Backbone interact. energy: 0.193 local terms energy: -342.963094 where: bonds (distance) C4'-P energy: -64.397 bonds (distance) P-C4' energy: -71.181 flat angles C4'-P-C4' energy: -81.267 flat angles P-C4'-P energy: -50.576 tors. eta vs tors. theta energy: -75.542 Dist. restrs. and SS energy: 11.403 (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: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -989.888645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.888645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.010155 (E_RNA) where: Base-Base interactions energy: -709.528 where: short stacking energy: -275.144 Base-Backbone interact. energy: 4.430 local terms energy: -296.912121 where: bonds (distance) C4'-P energy: -72.124 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -68.879 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -63.700 Dist. restrs. and SS energy: 12.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1634.430672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.430672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.376012 (E_RNA) where: Base-Base interactions energy: -1137.521 where: short stacking energy: -445.240 Base-Backbone interact. energy: -2.509 local terms energy: -500.346227 where: bonds (distance) C4'-P energy: -100.332 bonds (distance) P-C4' energy: -92.196 flat angles C4'-P-C4' energy: -104.901 flat angles P-C4'-P energy: -78.635 tors. eta vs tors. theta energy: -124.281 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: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1550.126640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.126640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.073158 (E_RNA) where: Base-Base interactions energy: -1086.730 where: short stacking energy: -416.816 Base-Backbone interact. energy: -1.346 local terms energy: -464.996654 where: bonds (distance) C4'-P energy: -94.750 bonds (distance) P-C4' energy: -86.078 flat angles C4'-P-C4' energy: -111.254 flat angles P-C4'-P energy: -56.664 tors. eta vs tors. theta energy: -116.251 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1535.411528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.411528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.163371 (E_RNA) where: Base-Base interactions energy: -1074.783 where: short stacking energy: -408.508 Base-Backbone interact. energy: -1.634 local terms energy: -459.745674 where: bonds (distance) C4'-P energy: -86.814 bonds (distance) P-C4' energy: -98.583 flat angles C4'-P-C4' energy: -93.842 flat angles P-C4'-P energy: -68.334 tors. eta vs tors. theta energy: -112.173 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: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1449.912523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.912523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.765388 (E_RNA) where: Base-Base interactions energy: -1031.359 where: short stacking energy: -403.954 Base-Backbone interact. energy: 0.465 local terms energy: -419.871038 where: bonds (distance) C4'-P energy: -82.507 bonds (distance) P-C4' energy: -76.564 flat angles C4'-P-C4' energy: -91.401 flat angles P-C4'-P energy: -58.828 tors. eta vs tors. theta energy: -110.570 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1320.798950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.798950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.046372 (E_RNA) where: Base-Base interactions energy: -946.552 where: short stacking energy: -374.331 Base-Backbone interact. energy: 0.626 local terms energy: -380.120720 where: bonds (distance) C4'-P energy: -76.238 bonds (distance) P-C4' energy: -67.931 flat angles C4'-P-C4' energy: -76.021 flat angles P-C4'-P energy: -59.871 tors. eta vs tors. theta energy: -100.059 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1325.400967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.400967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.001090 (E_RNA) where: Base-Base interactions energy: -929.780 where: short stacking energy: -358.328 Base-Backbone interact. energy: -0.042 local terms energy: -399.179234 where: bonds (distance) C4'-P energy: -79.807 bonds (distance) P-C4' energy: -88.956 flat angles C4'-P-C4' energy: -77.920 flat angles P-C4'-P energy: -58.200 tors. eta vs tors. theta energy: -94.296 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1303.534391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.534391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.178202 (E_RNA) where: Base-Base interactions energy: -932.372 where: short stacking energy: -384.056 Base-Backbone interact. energy: -1.632 local terms energy: -371.174228 where: bonds (distance) C4'-P energy: -73.207 bonds (distance) P-C4' energy: -67.441 flat angles C4'-P-C4' energy: -82.292 flat angles P-C4'-P energy: -54.757 tors. eta vs tors. theta energy: -93.477 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: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1243.921957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.921957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.661034 (E_RNA) where: Base-Base interactions energy: -872.174 where: short stacking energy: -340.171 Base-Backbone interact. energy: -0.608 local terms energy: -380.879194 where: bonds (distance) C4'-P energy: -84.754 bonds (distance) P-C4' energy: -66.302 flat angles C4'-P-C4' energy: -85.981 flat angles P-C4'-P energy: -61.393 tors. eta vs tors. theta energy: -82.449 Dist. restrs. and SS energy: 9.739 (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: 220 Temperature: 1.300000 Total energy: -1114.389365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.389365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.637557 (E_RNA) where: Base-Base interactions energy: -762.619 where: short stacking energy: -305.461 Base-Backbone interact. energy: -0.898 local terms energy: -364.120253 where: bonds (distance) C4'-P energy: -70.142 bonds (distance) P-C4' energy: -90.221 flat angles C4'-P-C4' energy: -84.113 flat angles P-C4'-P energy: -55.083 tors. eta vs tors. theta energy: -64.561 Dist. restrs. and SS energy: 13.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -971.038054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.038054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.093906 (E_RNA) where: Base-Base interactions energy: -679.133 where: short stacking energy: -258.862 Base-Backbone interact. energy: 3.277 local terms energy: -305.238381 where: bonds (distance) C4'-P energy: -68.655 bonds (distance) P-C4' energy: -73.340 flat angles C4'-P-C4' energy: -75.115 flat angles P-C4'-P energy: -47.752 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 10.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1650.478620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.478620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.386356 (E_RNA) where: Base-Base interactions energy: -1196.942 where: short stacking energy: -446.838 Base-Backbone interact. energy: -1.151 local terms energy: -456.293382 where: bonds (distance) C4'-P energy: -80.556 bonds (distance) P-C4' energy: -84.752 flat angles C4'-P-C4' energy: -101.895 flat angles P-C4'-P energy: -64.554 tors. eta vs tors. theta energy: -124.536 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: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1571.682094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.682094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.782093 (E_RNA) where: Base-Base interactions energy: -1106.966 where: short stacking energy: -424.609 Base-Backbone interact. energy: -1.324 local terms energy: -464.492519 where: bonds (distance) C4'-P energy: -90.948 bonds (distance) P-C4' energy: -92.150 flat angles C4'-P-C4' energy: -93.128 flat angles P-C4'-P energy: -65.427 tors. eta vs tors. theta energy: -122.839 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: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1525.463605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.463605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.360733 (E_RNA) where: Base-Base interactions energy: -1061.648 where: short stacking energy: -418.102 Base-Backbone interact. energy: 1.825 local terms energy: -468.538578 where: bonds (distance) C4'-P energy: -86.553 bonds (distance) P-C4' energy: -101.851 flat angles C4'-P-C4' energy: -96.168 flat angles P-C4'-P energy: -66.080 tors. eta vs tors. theta energy: -117.886 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1441.132602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.132602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.774207 (E_RNA) where: Base-Base interactions energy: -992.177 where: short stacking energy: -393.904 Base-Backbone interact. energy: 0.189 local terms energy: -450.786739 where: bonds (distance) C4'-P energy: -88.197 bonds (distance) P-C4' energy: -91.057 flat angles C4'-P-C4' energy: -107.575 flat angles P-C4'-P energy: -52.213 tors. eta vs tors. theta energy: -111.745 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: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1324.884038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.884038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.954100 (E_RNA) where: Base-Base interactions energy: -951.905 where: short stacking energy: -369.852 Base-Backbone interact. energy: 1.200 local terms energy: -380.249747 where: bonds (distance) C4'-P energy: -78.841 bonds (distance) P-C4' energy: -93.649 flat angles C4'-P-C4' energy: -76.114 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -96.143 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1315.660703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.660703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.624749 (E_RNA) where: Base-Base interactions energy: -928.975 where: short stacking energy: -347.670 Base-Backbone interact. energy: -1.901 local terms energy: -385.748476 where: bonds (distance) C4'-P energy: -78.790 bonds (distance) P-C4' energy: -80.814 flat angles C4'-P-C4' energy: -85.021 flat angles P-C4'-P energy: -56.377 tors. eta vs tors. theta energy: -84.746 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: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1313.673537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.673537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.447194 (E_RNA) where: Base-Base interactions energy: -932.015 where: short stacking energy: -331.133 Base-Backbone interact. energy: -1.230 local terms energy: -383.202180 where: bonds (distance) C4'-P energy: -82.319 bonds (distance) P-C4' energy: -81.289 flat angles C4'-P-C4' energy: -86.454 flat angles P-C4'-P energy: -54.182 tors. eta vs tors. theta energy: -78.959 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: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1195.429137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.429137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.584332 (E_RNA) where: Base-Base interactions energy: -850.850 where: short stacking energy: -321.330 Base-Backbone interact. energy: 3.879 local terms energy: -358.613837 where: bonds (distance) C4'-P energy: -68.383 bonds (distance) P-C4' energy: -81.538 flat angles C4'-P-C4' energy: -77.579 flat angles P-C4'-P energy: -43.715 tors. eta vs tors. theta energy: -87.399 Dist. restrs. and SS energy: 10.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1119.911739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.911739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.248060 (E_RNA) where: Base-Base interactions energy: -775.765 where: short stacking energy: -332.073 Base-Backbone interact. energy: 3.617 local terms energy: -353.100186 where: bonds (distance) C4'-P energy: -74.241 bonds (distance) P-C4' energy: -69.209 flat angles C4'-P-C4' energy: -81.739 flat angles P-C4'-P energy: -52.244 tors. eta vs tors. theta energy: -75.668 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1015.750200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.750200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.671283 (E_RNA) where: Base-Base interactions energy: -677.525 where: short stacking energy: -267.673 Base-Backbone interact. energy: 1.778 local terms energy: -355.924142 where: bonds (distance) C4'-P energy: -90.523 bonds (distance) P-C4' energy: -70.894 flat angles C4'-P-C4' energy: -82.288 flat angles P-C4'-P energy: -56.392 tors. eta vs tors. theta energy: -55.827 Dist. restrs. and SS energy: 15.921 (S_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: 222 Temperature: 0.900000 Total energy: -1643.184440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.184440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.420715 (E_RNA) where: Base-Base interactions energy: -1170.133 where: short stacking energy: -452.757 Base-Backbone interact. energy: 0.396 local terms energy: -477.684084 where: bonds (distance) C4'-P energy: -82.054 bonds (distance) P-C4' energy: -97.276 flat angles C4'-P-C4' energy: -109.303 flat angles P-C4'-P energy: -66.905 tors. eta vs tors. theta energy: -122.146 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1603.608051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.608051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.449227 (E_RNA) where: Base-Base interactions energy: -1139.808 where: short stacking energy: -434.600 Base-Backbone interact. energy: -2.631 local terms energy: -462.010680 where: bonds (distance) C4'-P energy: -74.317 bonds (distance) P-C4' energy: -102.503 flat angles C4'-P-C4' energy: -109.583 flat angles P-C4'-P energy: -66.849 tors. eta vs tors. theta energy: -108.759 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1519.994272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.994272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.373900 (E_RNA) where: Base-Base interactions energy: -1069.749 where: short stacking energy: -416.105 Base-Backbone interact. energy: -3.550 local terms energy: -455.075317 where: bonds (distance) C4'-P energy: -87.232 bonds (distance) P-C4' energy: -87.082 flat angles C4'-P-C4' energy: -105.141 flat angles P-C4'-P energy: -59.025 tors. eta vs tors. theta energy: -116.595 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: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1453.333970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.333970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.021694 (E_RNA) where: Base-Base interactions energy: -1003.971 where: short stacking energy: -394.716 Base-Backbone interact. energy: 0.820 local terms energy: -450.870387 where: bonds (distance) C4'-P energy: -93.810 bonds (distance) P-C4' energy: -94.027 flat angles C4'-P-C4' energy: -96.598 flat angles P-C4'-P energy: -64.296 tors. eta vs tors. theta energy: -102.141 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: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1372.720670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.720670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.862030 (E_RNA) where: Base-Base interactions energy: -959.321 where: short stacking energy: -373.866 Base-Backbone interact. energy: 0.806 local terms energy: -415.347013 where: bonds (distance) C4'-P energy: -78.090 bonds (distance) P-C4' energy: -89.309 flat angles C4'-P-C4' energy: -100.715 flat angles P-C4'-P energy: -54.892 tors. eta vs tors. theta energy: -92.341 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1322.027955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.027955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.856556 (E_RNA) where: Base-Base interactions energy: -926.185 where: short stacking energy: -395.555 Base-Backbone interact. energy: -2.821 local terms energy: -402.850541 where: bonds (distance) C4'-P energy: -69.920 bonds (distance) P-C4' energy: -76.534 flat angles C4'-P-C4' energy: -93.157 flat angles P-C4'-P energy: -63.219 tors. eta vs tors. theta energy: -100.021 Dist. restrs. and SS energy: 9.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1295.851161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.851161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.065705 (E_RNA) where: Base-Base interactions energy: -905.522 where: short stacking energy: -342.024 Base-Backbone interact. energy: -3.814 local terms energy: -387.729686 where: bonds (distance) C4'-P energy: -65.231 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -74.850 flat angles P-C4'-P energy: -61.204 tors. eta vs tors. theta energy: -91.613 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: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1201.880460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.880460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.251531 (E_RNA) where: Base-Base interactions energy: -823.837 where: short stacking energy: -347.362 Base-Backbone interact. energy: -1.461 local terms energy: -392.954027 where: bonds (distance) C4'-P energy: -62.196 bonds (distance) P-C4' energy: -83.204 flat angles C4'-P-C4' energy: -88.835 flat angles P-C4'-P energy: -59.927 tors. eta vs tors. theta energy: -98.792 Dist. restrs. and SS energy: 16.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1102.814165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.814165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.743300 (E_RNA) where: Base-Base interactions energy: -788.243 where: short stacking energy: -297.171 Base-Backbone interact. energy: 6.427 local terms energy: -330.927195 where: bonds (distance) C4'-P energy: -62.718 bonds (distance) P-C4' energy: -74.379 flat angles C4'-P-C4' energy: -74.948 flat angles P-C4'-P energy: -52.418 tors. eta vs tors. theta energy: -66.465 Dist. restrs. and SS energy: 9.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -960.596739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.596739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.725042 (E_RNA) where: Base-Base interactions energy: -660.961 where: short stacking energy: -255.331 Base-Backbone interact. energy: 0.841 local terms energy: -319.605529 where: bonds (distance) C4'-P energy: -62.585 bonds (distance) P-C4' energy: -72.104 flat angles C4'-P-C4' energy: -83.123 flat angles P-C4'-P energy: -51.386 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 19.128 (S_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: 223 Temperature: 0.900000 Total energy: -1627.772428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.772428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.616368 (E_RNA) where: Base-Base interactions energy: -1151.461 where: short stacking energy: -448.453 Base-Backbone interact. energy: -2.506 local terms energy: -479.649516 where: bonds (distance) C4'-P energy: -90.376 bonds (distance) P-C4' energy: -89.787 flat angles C4'-P-C4' energy: -109.472 flat angles P-C4'-P energy: -70.005 tors. eta vs tors. theta energy: -120.010 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1569.286212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.286212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.915223 (E_RNA) where: Base-Base interactions energy: -1114.474 where: short stacking energy: -433.181 Base-Backbone interact. energy: 2.475 local terms energy: -457.916528 where: bonds (distance) C4'-P energy: -94.844 bonds (distance) P-C4' energy: -100.429 flat angles C4'-P-C4' energy: -93.679 flat angles P-C4'-P energy: -62.154 tors. eta vs tors. theta energy: -106.809 Dist. restrs. and SS energy: 0.629 (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: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1530.128343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.128343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.827447 (E_RNA) where: Base-Base interactions energy: -1064.916 where: short stacking energy: -421.278 Base-Backbone interact. energy: -0.913 local terms energy: -467.998559 where: bonds (distance) C4'-P energy: -90.150 bonds (distance) P-C4' energy: -93.127 flat angles C4'-P-C4' energy: -99.659 flat angles P-C4'-P energy: -59.375 tors. eta vs tors. theta energy: -125.688 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1416.464744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.464744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.288823 (E_RNA) where: Base-Base interactions energy: -986.716 where: short stacking energy: -399.950 Base-Backbone interact. energy: -4.338 local terms energy: -427.233981 where: bonds (distance) C4'-P energy: -88.356 bonds (distance) P-C4' energy: -93.169 flat angles C4'-P-C4' energy: -104.246 flat angles P-C4'-P energy: -54.322 tors. eta vs tors. theta energy: -87.140 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: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1351.153608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.153608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.159142 (E_RNA) where: Base-Base interactions energy: -937.084 where: short stacking energy: -373.217 Base-Backbone interact. energy: 2.731 local terms energy: -417.806994 where: bonds (distance) C4'-P energy: -90.844 bonds (distance) P-C4' energy: -91.701 flat angles C4'-P-C4' energy: -88.379 flat angles P-C4'-P energy: -50.184 tors. eta vs tors. theta energy: -96.699 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1340.635754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.635754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.160210 (E_RNA) where: Base-Base interactions energy: -941.767 where: short stacking energy: -370.669 Base-Backbone interact. energy: -2.065 local terms energy: -407.328104 where: bonds (distance) C4'-P energy: -82.147 bonds (distance) P-C4' energy: -79.370 flat angles C4'-P-C4' energy: -87.495 flat angles P-C4'-P energy: -55.174 tors. eta vs tors. theta energy: -103.143 Dist. restrs. and SS energy: 10.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1288.283998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.283998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.048458 (E_RNA) where: Base-Base interactions energy: -917.152 where: short stacking energy: -354.451 Base-Backbone interact. energy: -2.244 local terms energy: -372.652517 where: bonds (distance) C4'-P energy: -65.820 bonds (distance) P-C4' energy: -70.551 flat angles C4'-P-C4' energy: -86.012 flat angles P-C4'-P energy: -60.769 tors. eta vs tors. theta energy: -89.500 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: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1231.997797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.997797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.650976 (E_RNA) where: Base-Base interactions energy: -881.770 where: short stacking energy: -352.436 Base-Backbone interact. energy: -1.719 local terms energy: -359.161966 where: bonds (distance) C4'-P energy: -71.658 bonds (distance) P-C4' energy: -58.867 flat angles C4'-P-C4' energy: -80.636 flat angles P-C4'-P energy: -47.726 tors. eta vs tors. theta energy: -100.275 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: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1113.835333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.835333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.125230 (E_RNA) where: Base-Base interactions energy: -764.880 where: short stacking energy: -297.737 Base-Backbone interact. energy: 2.789 local terms energy: -358.034700 where: bonds (distance) C4'-P energy: -64.516 bonds (distance) P-C4' energy: -93.570 flat angles C4'-P-C4' energy: -87.945 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -75.815 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1016.565917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.565917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.534009 (E_RNA) where: Base-Base interactions energy: -720.358 where: short stacking energy: -276.926 Base-Backbone interact. energy: -1.112 local terms energy: -307.064165 where: bonds (distance) C4'-P energy: -74.784 bonds (distance) P-C4' energy: -64.563 flat angles C4'-P-C4' energy: -72.102 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -61.370 Dist. restrs. and SS energy: 11.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1629.696854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.696854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.555687 (E_RNA) where: Base-Base interactions energy: -1145.430 where: short stacking energy: -438.254 Base-Backbone interact. energy: -1.208 local terms energy: -487.916758 where: bonds (distance) C4'-P energy: -81.660 bonds (distance) P-C4' energy: -98.151 flat angles C4'-P-C4' energy: -107.972 flat angles P-C4'-P energy: -79.552 tors. eta vs tors. theta energy: -120.582 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1573.184059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.184059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.252279 (E_RNA) where: Base-Base interactions energy: -1124.312 where: short stacking energy: -432.423 Base-Backbone interact. energy: -4.687 local terms energy: -445.253291 where: bonds (distance) C4'-P energy: -84.862 bonds (distance) P-C4' energy: -85.342 flat angles C4'-P-C4' energy: -95.568 flat angles P-C4'-P energy: -68.593 tors. eta vs tors. theta energy: -110.889 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1557.117351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.117351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.404454 (E_RNA) where: Base-Base interactions energy: -1083.809 where: short stacking energy: -429.323 Base-Backbone interact. energy: -4.007 local terms energy: -470.589090 where: bonds (distance) C4'-P energy: -90.481 bonds (distance) P-C4' energy: -91.162 flat angles C4'-P-C4' energy: -102.350 flat angles P-C4'-P energy: -68.844 tors. eta vs tors. theta energy: -117.753 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1436.728911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.728911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.259951 (E_RNA) where: Base-Base interactions energy: -1006.286 where: short stacking energy: -393.861 Base-Backbone interact. energy: -1.853 local terms energy: -431.120498 where: bonds (distance) C4'-P energy: -83.125 bonds (distance) P-C4' energy: -86.516 flat angles C4'-P-C4' energy: -101.888 flat angles P-C4'-P energy: -53.762 tors. eta vs tors. theta energy: -105.829 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1355.695020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.695020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.291458 (E_RNA) where: Base-Base interactions energy: -936.549 where: short stacking energy: -358.882 Base-Backbone interact. energy: 1.143 local terms energy: -420.884630 where: bonds (distance) C4'-P energy: -89.651 bonds (distance) P-C4' energy: -85.883 flat angles C4'-P-C4' energy: -92.768 flat angles P-C4'-P energy: -61.033 tors. eta vs tors. theta energy: -91.549 Dist. restrs. and SS energy: 0.596 (S_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: 224 Temperature: 1.150000 Total energy: -1304.165577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.165577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.199023 (E_RNA) where: Base-Base interactions energy: -896.136 where: short stacking energy: -364.167 Base-Backbone interact. energy: -2.275 local terms energy: -410.787497 where: bonds (distance) C4'-P energy: -74.131 bonds (distance) P-C4' energy: -90.425 flat angles C4'-P-C4' energy: -93.636 flat angles P-C4'-P energy: -51.117 tors. eta vs tors. theta energy: -101.479 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1272.209467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.209467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.809228 (E_RNA) where: Base-Base interactions energy: -904.806 where: short stacking energy: -350.938 Base-Backbone interact. energy: -1.914 local terms energy: -367.089871 where: bonds (distance) C4'-P energy: -79.889 bonds (distance) P-C4' energy: -79.617 flat angles C4'-P-C4' energy: -80.245 flat angles P-C4'-P energy: -51.415 tors. eta vs tors. theta energy: -75.923 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: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1220.779782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.779782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.831390 (E_RNA) where: Base-Base interactions energy: -867.474 where: short stacking energy: -335.151 Base-Backbone interact. energy: 1.253 local terms energy: -359.610091 where: bonds (distance) C4'-P energy: -67.611 bonds (distance) P-C4' energy: -72.610 flat angles C4'-P-C4' energy: -82.076 flat angles P-C4'-P energy: -47.411 tors. eta vs tors. theta energy: -89.903 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1083.651575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.651575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.612406 (E_RNA) where: Base-Base interactions energy: -754.818 where: short stacking energy: -307.353 Base-Backbone interact. energy: -1.723 local terms energy: -333.071105 where: bonds (distance) C4'-P energy: -57.309 bonds (distance) P-C4' energy: -80.393 flat angles C4'-P-C4' energy: -80.867 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -71.763 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1019.461462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.461462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.663263 (E_RNA) where: Base-Base interactions energy: -703.467 where: short stacking energy: -288.750 Base-Backbone interact. energy: 0.685 local terms energy: -332.881597 where: bonds (distance) C4'-P energy: -69.384 bonds (distance) P-C4' energy: -80.244 flat angles C4'-P-C4' energy: -80.012 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -63.373 Dist. restrs. and SS energy: 16.202 (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: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1625.812070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.812070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.256700 (E_RNA) where: Base-Base interactions energy: -1149.030 where: short stacking energy: -449.170 Base-Backbone interact. energy: 0.058 local terms energy: -481.284003 where: bonds (distance) C4'-P energy: -99.748 bonds (distance) P-C4' energy: -80.343 flat angles C4'-P-C4' energy: -109.703 flat angles P-C4'-P energy: -75.431 tors. eta vs tors. theta energy: -116.059 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1598.551068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.551068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.046037 (E_RNA) where: Base-Base interactions energy: -1157.744 where: short stacking energy: -441.316 Base-Backbone interact. energy: -3.698 local terms energy: -437.604065 where: bonds (distance) C4'-P energy: -74.721 bonds (distance) P-C4' energy: -96.005 flat angles C4'-P-C4' energy: -93.001 flat angles P-C4'-P energy: -63.464 tors. eta vs tors. theta energy: -110.414 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1558.452202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.452202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.344216 (E_RNA) where: Base-Base interactions energy: -1090.115 where: short stacking energy: -426.331 Base-Backbone interact. energy: -1.039 local terms energy: -468.190144 where: bonds (distance) C4'-P energy: -88.187 bonds (distance) P-C4' energy: -94.732 flat angles C4'-P-C4' energy: -104.640 flat angles P-C4'-P energy: -61.312 tors. eta vs tors. theta energy: -119.319 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1457.049749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.049749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.026072 (E_RNA) where: Base-Base interactions energy: -1023.444 where: short stacking energy: -418.307 Base-Backbone interact. energy: -2.663 local terms energy: -431.919528 where: bonds (distance) C4'-P energy: -84.252 bonds (distance) P-C4' energy: -76.443 flat angles C4'-P-C4' energy: -95.325 flat angles P-C4'-P energy: -70.309 tors. eta vs tors. theta energy: -105.591 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1352.063945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.063945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.648435 (E_RNA) where: Base-Base interactions energy: -958.973 where: short stacking energy: -375.365 Base-Backbone interact. energy: -0.911 local terms energy: -392.764211 where: bonds (distance) C4'-P energy: -83.702 bonds (distance) P-C4' energy: -72.903 flat angles C4'-P-C4' energy: -84.032 flat angles P-C4'-P energy: -59.096 tors. eta vs tors. theta energy: -93.031 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1316.596460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.596460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.273099 (E_RNA) where: Base-Base interactions energy: -926.015 where: short stacking energy: -383.749 Base-Backbone interact. energy: 4.559 local terms energy: -402.816802 where: bonds (distance) C4'-P energy: -76.708 bonds (distance) P-C4' energy: -79.476 flat angles C4'-P-C4' energy: -82.313 flat angles P-C4'-P energy: -68.510 tors. eta vs tors. theta energy: -95.809 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1288.839921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.839921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.491999 (E_RNA) where: Base-Base interactions energy: -909.358 where: short stacking energy: -347.737 Base-Backbone interact. energy: -4.442 local terms energy: -375.691579 where: bonds (distance) C4'-P energy: -57.513 bonds (distance) P-C4' energy: -89.534 flat angles C4'-P-C4' energy: -96.386 flat angles P-C4'-P energy: -57.308 tors. eta vs tors. theta energy: -74.950 Dist. restrs. and SS energy: 0.652 (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: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1228.155029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.155029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.720815 (E_RNA) where: Base-Base interactions energy: -853.146 where: short stacking energy: -353.397 Base-Backbone interact. energy: -2.716 local terms energy: -380.858207 where: bonds (distance) C4'-P energy: -75.864 bonds (distance) P-C4' energy: -78.516 flat angles C4'-P-C4' energy: -77.459 flat angles P-C4'-P energy: -57.567 tors. eta vs tors. theta energy: -91.453 Dist. restrs. and SS energy: 8.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1122.066990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.066990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.848009 (E_RNA) where: Base-Base interactions energy: -760.144 where: short stacking energy: -290.476 Base-Backbone interact. energy: 1.018 local terms energy: -366.722315 where: bonds (distance) C4'-P energy: -73.355 bonds (distance) P-C4' energy: -87.063 flat angles C4'-P-C4' energy: -84.734 flat angles P-C4'-P energy: -50.974 tors. eta vs tors. theta energy: -70.597 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1038.516577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.516577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.134130 (E_RNA) where: Base-Base interactions energy: -698.150 where: short stacking energy: -296.526 Base-Backbone interact. energy: -0.179 local terms energy: -347.805064 where: bonds (distance) C4'-P energy: -69.705 bonds (distance) P-C4' energy: -69.362 flat angles C4'-P-C4' energy: -89.732 flat angles P-C4'-P energy: -54.088 tors. eta vs tors. theta energy: -64.918 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: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1637.920645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.920645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.150255 (E_RNA) where: Base-Base interactions energy: -1171.304 where: short stacking energy: -424.781 Base-Backbone interact. energy: -4.501 local terms energy: -462.345742 where: bonds (distance) C4'-P energy: -89.445 bonds (distance) P-C4' energy: -93.263 flat angles C4'-P-C4' energy: -97.431 flat angles P-C4'-P energy: -58.946 tors. eta vs tors. theta energy: -123.261 Dist. restrs. and SS energy: 0.230 (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: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1603.565235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.565235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.142030 (E_RNA) where: Base-Base interactions energy: -1132.128 where: short stacking energy: -425.188 Base-Backbone interact. energy: -1.595 local terms energy: -474.418774 where: bonds (distance) C4'-P energy: -90.991 bonds (distance) P-C4' energy: -87.230 flat angles C4'-P-C4' energy: -95.668 flat angles P-C4'-P energy: -78.230 tors. eta vs tors. theta energy: -122.299 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1504.840005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.840005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.731325 (E_RNA) where: Base-Base interactions energy: -1074.314 where: short stacking energy: -418.475 Base-Backbone interact. energy: 0.847 local terms energy: -433.263901 where: bonds (distance) C4'-P energy: -95.089 bonds (distance) P-C4' energy: -85.029 flat angles C4'-P-C4' energy: -84.019 flat angles P-C4'-P energy: -62.469 tors. eta vs tors. theta energy: -106.658 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1424.253803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.253803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.706586 (E_RNA) where: Base-Base interactions energy: -1035.468 where: short stacking energy: -418.343 Base-Backbone interact. energy: 0.042 local terms energy: -390.280638 where: bonds (distance) C4'-P energy: -75.196 bonds (distance) P-C4' energy: -75.113 flat angles C4'-P-C4' energy: -88.329 flat angles P-C4'-P energy: -53.962 tors. eta vs tors. theta energy: -97.681 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1317.490661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.490661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.414248 (E_RNA) where: Base-Base interactions energy: -923.054 where: short stacking energy: -361.301 Base-Backbone interact. energy: 4.643 local terms energy: -400.002542 where: bonds (distance) C4'-P energy: -85.161 bonds (distance) P-C4' energy: -80.963 flat angles C4'-P-C4' energy: -91.033 flat angles P-C4'-P energy: -59.230 tors. eta vs tors. theta energy: -83.616 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1308.612893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.612893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.034587 (E_RNA) where: Base-Base interactions energy: -917.706 where: short stacking energy: -355.580 Base-Backbone interact. energy: 2.472 local terms energy: -397.800580 where: bonds (distance) C4'-P energy: -74.039 bonds (distance) P-C4' energy: -73.224 flat angles C4'-P-C4' energy: -91.369 flat angles P-C4'-P energy: -63.325 tors. eta vs tors. theta energy: -95.843 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1254.043188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.043188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.907875 (E_RNA) where: Base-Base interactions energy: -878.912 where: short stacking energy: -332.575 Base-Backbone interact. energy: -0.247 local terms energy: -376.748484 where: bonds (distance) C4'-P energy: -78.820 bonds (distance) P-C4' energy: -80.113 flat angles C4'-P-C4' energy: -75.393 flat angles P-C4'-P energy: -60.236 tors. eta vs tors. theta energy: -82.186 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1208.130111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.130111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.289200 (E_RNA) where: Base-Base interactions energy: -876.917 where: short stacking energy: -328.029 Base-Backbone interact. energy: -0.859 local terms energy: -336.513443 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -76.516 flat angles C4'-P-C4' energy: -84.334 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -83.821 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1132.124503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.124503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.339706 (E_RNA) where: Base-Base interactions energy: -788.439 where: short stacking energy: -293.867 Base-Backbone interact. energy: -0.789 local terms energy: -351.112539 where: bonds (distance) C4'-P energy: -75.725 bonds (distance) P-C4' energy: -72.204 flat angles C4'-P-C4' energy: -83.605 flat angles P-C4'-P energy: -52.378 tors. eta vs tors. theta energy: -67.200 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1017.301500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.301500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.716972 (E_RNA) where: Base-Base interactions energy: -707.354 where: short stacking energy: -292.987 Base-Backbone interact. energy: 6.102 local terms energy: -325.465484 where: bonds (distance) C4'-P energy: -68.086 bonds (distance) P-C4' energy: -87.717 flat angles C4'-P-C4' energy: -63.898 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -81.808 Dist. restrs. and SS energy: 9.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1621.891944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.891944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.875276 (E_RNA) where: Base-Base interactions energy: -1124.740 where: short stacking energy: -435.339 Base-Backbone interact. energy: -1.655 local terms energy: -496.479703 where: bonds (distance) C4'-P energy: -98.303 bonds (distance) P-C4' energy: -105.643 flat angles C4'-P-C4' energy: -111.078 flat angles P-C4'-P energy: -61.861 tors. eta vs tors. theta energy: -119.595 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1605.701064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.701064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.420203 (E_RNA) where: Base-Base interactions energy: -1153.649 where: short stacking energy: -431.055 Base-Backbone interact. energy: -0.559 local terms energy: -456.212641 where: bonds (distance) C4'-P energy: -89.020 bonds (distance) P-C4' energy: -97.133 flat angles C4'-P-C4' energy: -89.531 flat angles P-C4'-P energy: -62.802 tors. eta vs tors. theta energy: -117.726 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1518.633178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.633178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.522159 (E_RNA) where: Base-Base interactions energy: -1065.420 where: short stacking energy: -403.064 Base-Backbone interact. energy: -4.084 local terms energy: -451.017914 where: bonds (distance) C4'-P energy: -81.901 bonds (distance) P-C4' energy: -92.250 flat angles C4'-P-C4' energy: -95.742 flat angles P-C4'-P energy: -68.052 tors. eta vs tors. theta energy: -113.072 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1427.465150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.465150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.556124 (E_RNA) where: Base-Base interactions energy: -1003.990 where: short stacking energy: -411.285 Base-Backbone interact. energy: -0.659 local terms energy: -423.906783 where: bonds (distance) C4'-P energy: -76.752 bonds (distance) P-C4' energy: -77.446 flat angles C4'-P-C4' energy: -96.818 flat angles P-C4'-P energy: -75.364 tors. eta vs tors. theta energy: -97.527 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1367.707286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.707286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.726204 (E_RNA) where: Base-Base interactions energy: -970.275 where: short stacking energy: -369.854 Base-Backbone interact. energy: -1.314 local terms energy: -397.137173 where: bonds (distance) C4'-P energy: -67.391 bonds (distance) P-C4' energy: -92.780 flat angles C4'-P-C4' energy: -91.780 flat angles P-C4'-P energy: -63.170 tors. eta vs tors. theta energy: -82.017 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1298.005018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.005018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.353312 (E_RNA) where: Base-Base interactions energy: -895.241 where: short stacking energy: -356.618 Base-Backbone interact. energy: -1.724 local terms energy: -404.387817 where: bonds (distance) C4'-P energy: -80.921 bonds (distance) P-C4' energy: -83.049 flat angles C4'-P-C4' energy: -90.283 flat angles P-C4'-P energy: -46.938 tors. eta vs tors. theta energy: -103.198 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1265.773933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.773933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.408669 (E_RNA) where: Base-Base interactions energy: -900.927 where: short stacking energy: -333.285 Base-Backbone interact. energy: 0.012 local terms energy: -366.494235 where: bonds (distance) C4'-P energy: -76.173 bonds (distance) P-C4' energy: -76.479 flat angles C4'-P-C4' energy: -89.470 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -82.531 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: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1216.604968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.604968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.304310 (E_RNA) where: Base-Base interactions energy: -856.916 where: short stacking energy: -332.139 Base-Backbone interact. energy: -1.525 local terms energy: -361.863810 where: bonds (distance) C4'-P energy: -70.434 bonds (distance) P-C4' energy: -76.892 flat angles C4'-P-C4' energy: -82.664 flat angles P-C4'-P energy: -54.476 tors. eta vs tors. theta energy: -77.397 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1144.881759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.881759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.111104 (E_RNA) where: Base-Base interactions energy: -810.519 where: short stacking energy: -311.955 Base-Backbone interact. energy: -2.369 local terms energy: -337.223669 where: bonds (distance) C4'-P energy: -65.660 bonds (distance) P-C4' energy: -76.231 flat angles C4'-P-C4' energy: -68.233 flat angles P-C4'-P energy: -56.018 tors. eta vs tors. theta energy: -71.081 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: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1012.594489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.594489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.524423 (E_RNA) where: Base-Base interactions energy: -706.710 where: short stacking energy: -280.019 Base-Backbone interact. energy: -1.700 local terms energy: -319.113869 where: bonds (distance) C4'-P energy: -79.548 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -66.678 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -67.552 Dist. restrs. and SS energy: 14.930 (S_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: 228 Temperature: 0.900000 Total energy: -1638.333913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.333913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.761975 (E_RNA) where: Base-Base interactions energy: -1174.266 where: short stacking energy: -449.514 Base-Backbone interact. energy: -0.469 local terms energy: -468.026713 where: bonds (distance) C4'-P energy: -89.052 bonds (distance) P-C4' energy: -88.087 flat angles C4'-P-C4' energy: -104.302 flat angles P-C4'-P energy: -60.322 tors. eta vs tors. theta energy: -126.263 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1606.061052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.061052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.707408 (E_RNA) where: Base-Base interactions energy: -1146.018 where: short stacking energy: -453.535 Base-Backbone interact. energy: -4.272 local terms energy: -456.418072 where: bonds (distance) C4'-P energy: -81.525 bonds (distance) P-C4' energy: -91.211 flat angles C4'-P-C4' energy: -103.965 flat angles P-C4'-P energy: -52.493 tors. eta vs tors. theta energy: -127.224 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1545.651203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.651203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.791498 (E_RNA) where: Base-Base interactions energy: -1092.077 where: short stacking energy: -426.680 Base-Backbone interact. energy: -3.795 local terms energy: -452.919894 where: bonds (distance) C4'-P energy: -83.742 bonds (distance) P-C4' energy: -90.997 flat angles C4'-P-C4' energy: -92.389 flat angles P-C4'-P energy: -69.867 tors. eta vs tors. theta energy: -115.925 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1398.110046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.110046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.895642 (E_RNA) where: Base-Base interactions energy: -970.847 where: short stacking energy: -389.347 Base-Backbone interact. energy: 0.128 local terms energy: -428.177530 where: bonds (distance) C4'-P energy: -78.472 bonds (distance) P-C4' energy: -100.237 flat angles C4'-P-C4' energy: -95.070 flat angles P-C4'-P energy: -61.272 tors. eta vs tors. theta energy: -93.126 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1357.824682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.824682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.920439 (E_RNA) where: Base-Base interactions energy: -955.623 where: short stacking energy: -367.186 Base-Backbone interact. energy: -3.600 local terms energy: -399.697645 where: bonds (distance) C4'-P energy: -86.957 bonds (distance) P-C4' energy: -81.476 flat angles C4'-P-C4' energy: -87.691 flat angles P-C4'-P energy: -54.753 tors. eta vs tors. theta energy: -88.820 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1315.738243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.738243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.720531 (E_RNA) where: Base-Base interactions energy: -923.719 where: short stacking energy: -379.437 Base-Backbone interact. energy: 0.789 local terms energy: -399.791013 where: bonds (distance) C4'-P energy: -87.734 bonds (distance) P-C4' energy: -84.464 flat angles C4'-P-C4' energy: -85.541 flat angles P-C4'-P energy: -48.069 tors. eta vs tors. theta energy: -93.984 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. 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: -1287.973934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.973934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.097892 (E_RNA) where: Base-Base interactions energy: -896.349 where: short stacking energy: -335.687 Base-Backbone interact. energy: -1.442 local terms energy: -399.306375 where: bonds (distance) C4'-P energy: -72.912 bonds (distance) P-C4' energy: -87.826 flat angles C4'-P-C4' energy: -94.500 flat angles P-C4'-P energy: -53.318 tors. eta vs tors. theta energy: -90.751 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: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1250.833766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.833766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.744185 (E_RNA) where: Base-Base interactions energy: -877.733 where: short stacking energy: -326.591 Base-Backbone interact. energy: 1.425 local terms energy: -376.436376 where: bonds (distance) C4'-P energy: -77.908 bonds (distance) P-C4' energy: -74.295 flat angles C4'-P-C4' energy: -92.734 flat angles P-C4'-P energy: -54.446 tors. eta vs tors. theta energy: -77.053 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: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1053.748827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.748827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.732176 (E_RNA) where: Base-Base interactions energy: -719.476 where: short stacking energy: -275.767 Base-Backbone interact. energy: -2.831 local terms energy: -347.425654 where: bonds (distance) C4'-P energy: -86.335 bonds (distance) P-C4' energy: -82.709 flat angles C4'-P-C4' energy: -78.744 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -59.657 Dist. restrs. and SS energy: 15.983 (S_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: -1065.424201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.424201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.863456 (E_RNA) where: Base-Base interactions energy: -742.778 where: short stacking energy: -309.659 Base-Backbone interact. energy: -1.600 local terms energy: -337.485060 where: bonds (distance) C4'-P energy: -75.799 bonds (distance) P-C4' energy: -71.881 flat angles C4'-P-C4' energy: -69.938 flat angles P-C4'-P energy: -53.026 tors. eta vs tors. theta energy: -66.841 Dist. restrs. and SS energy: 16.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1649.838326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.838326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.997711 (E_RNA) where: Base-Base interactions energy: -1174.894 where: short stacking energy: -457.017 Base-Backbone interact. energy: -4.210 local terms energy: -475.894438 where: bonds (distance) C4'-P energy: -88.910 bonds (distance) P-C4' energy: -92.242 flat angles C4'-P-C4' energy: -100.039 flat angles P-C4'-P energy: -74.219 tors. eta vs tors. theta energy: -120.484 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1609.661753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.661753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.781947 (E_RNA) where: Base-Base interactions energy: -1128.469 where: short stacking energy: -418.780 Base-Backbone interact. energy: -3.620 local terms energy: -477.692902 where: bonds (distance) C4'-P energy: -90.439 bonds (distance) P-C4' energy: -92.880 flat angles C4'-P-C4' energy: -99.899 flat angles P-C4'-P energy: -72.584 tors. eta vs tors. theta energy: -121.892 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1525.574465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.574465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.143952 (E_RNA) where: Base-Base interactions energy: -1089.355 where: short stacking energy: -426.733 Base-Backbone interact. energy: -0.364 local terms energy: -439.425457 where: bonds (distance) C4'-P energy: -79.324 bonds (distance) P-C4' energy: -88.273 flat angles C4'-P-C4' energy: -89.081 flat angles P-C4'-P energy: -62.726 tors. eta vs tors. theta energy: -120.021 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1428.302256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.302256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.534266 (E_RNA) where: Base-Base interactions energy: -990.471 where: short stacking energy: -413.547 Base-Backbone interact. energy: 2.023 local terms energy: -441.086021 where: bonds (distance) C4'-P energy: -86.059 bonds (distance) P-C4' energy: -85.196 flat angles C4'-P-C4' energy: -97.222 flat angles P-C4'-P energy: -63.382 tors. eta vs tors. theta energy: -109.227 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1350.718391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.718391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.209121 (E_RNA) where: Base-Base interactions energy: -952.069 where: short stacking energy: -369.511 Base-Backbone interact. energy: 0.071 local terms energy: -400.211607 where: bonds (distance) C4'-P energy: -95.398 bonds (distance) P-C4' energy: -87.667 flat angles C4'-P-C4' energy: -79.802 flat angles P-C4'-P energy: -48.021 tors. eta vs tors. theta energy: -89.323 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1288.538710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.538710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.233354 (E_RNA) where: Base-Base interactions energy: -894.164 where: short stacking energy: -362.470 Base-Backbone interact. energy: -0.971 local terms energy: -399.098399 where: bonds (distance) C4'-P energy: -78.965 bonds (distance) P-C4' energy: -93.481 flat angles C4'-P-C4' energy: -85.049 flat angles P-C4'-P energy: -57.662 tors. eta vs tors. theta energy: -83.941 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: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1268.989640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.989640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.695791 (E_RNA) where: Base-Base interactions energy: -922.428 where: short stacking energy: -367.919 Base-Backbone interact. energy: -0.749 local terms energy: -353.518927 where: bonds (distance) C4'-P energy: -69.037 bonds (distance) P-C4' energy: -79.056 flat angles C4'-P-C4' energy: -82.944 flat angles P-C4'-P energy: -45.268 tors. eta vs tors. theta energy: -77.213 Dist. restrs. and SS energy: 7.706 (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: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1224.701602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.701602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.173790 (E_RNA) where: Base-Base interactions energy: -862.402 where: short stacking energy: -324.005 Base-Backbone interact. energy: -1.319 local terms energy: -363.453468 where: bonds (distance) C4'-P energy: -81.173 bonds (distance) P-C4' energy: -68.612 flat angles C4'-P-C4' energy: -81.362 flat angles P-C4'-P energy: -62.069 tors. eta vs tors. theta energy: -70.237 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1043.909133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.909133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.397268 (E_RNA) where: Base-Base interactions energy: -727.260 where: short stacking energy: -294.442 Base-Backbone interact. energy: -0.251 local terms energy: -324.886210 where: bonds (distance) C4'-P energy: -82.163 bonds (distance) P-C4' energy: -69.718 flat angles C4'-P-C4' energy: -75.013 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -63.183 Dist. restrs. and SS energy: 8.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1095.512046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.512046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.995177 (E_RNA) where: Base-Base interactions energy: -758.332 where: short stacking energy: -283.320 Base-Backbone interact. energy: -2.187 local terms energy: -342.475505 where: bonds (distance) C4'-P energy: -78.215 bonds (distance) P-C4' energy: -74.190 flat angles C4'-P-C4' energy: -69.569 flat angles P-C4'-P energy: -49.811 tors. eta vs tors. theta energy: -70.691 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1651.352070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.352070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.362126 (E_RNA) where: Base-Base interactions energy: -1191.423 where: short stacking energy: -445.416 Base-Backbone interact. energy: -3.448 local terms energy: -461.491393 where: bonds (distance) C4'-P energy: -87.634 bonds (distance) P-C4' energy: -80.593 flat angles C4'-P-C4' energy: -101.750 flat angles P-C4'-P energy: -71.961 tors. eta vs tors. theta energy: -119.553 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: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1596.209888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.209888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.156375 (E_RNA) where: Base-Base interactions energy: -1122.285 where: short stacking energy: -428.187 Base-Backbone interact. energy: -1.218 local terms energy: -473.653613 where: bonds (distance) C4'-P energy: -82.633 bonds (distance) P-C4' energy: -98.280 flat angles C4'-P-C4' energy: -97.997 flat angles P-C4'-P energy: -69.387 tors. eta vs tors. theta energy: -125.357 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1533.825611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.825611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.812292 (E_RNA) where: Base-Base interactions energy: -1066.114 where: short stacking energy: -434.984 Base-Backbone interact. energy: -3.480 local terms energy: -467.218148 where: bonds (distance) C4'-P energy: -91.674 bonds (distance) P-C4' energy: -85.047 flat angles C4'-P-C4' energy: -104.291 flat angles P-C4'-P energy: -69.747 tors. eta vs tors. theta energy: -116.458 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: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1423.467220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.467220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.826535 (E_RNA) where: Base-Base interactions energy: -996.055 where: short stacking energy: -402.014 Base-Backbone interact. energy: -2.071 local terms energy: -426.700059 where: bonds (distance) C4'-P energy: -82.018 bonds (distance) P-C4' energy: -81.785 flat angles C4'-P-C4' energy: -90.289 flat angles P-C4'-P energy: -61.129 tors. eta vs tors. theta energy: -111.479 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1322.758474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.758474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.366065 (E_RNA) where: Base-Base interactions energy: -915.649 where: short stacking energy: -368.329 Base-Backbone interact. energy: -1.953 local terms energy: -414.764578 where: bonds (distance) C4'-P energy: -88.327 bonds (distance) P-C4' energy: -88.953 flat angles C4'-P-C4' energy: -91.977 flat angles P-C4'-P energy: -60.495 tors. eta vs tors. theta energy: -85.013 Dist. restrs. and SS energy: 9.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1295.131698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.131698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.062800 (E_RNA) where: Base-Base interactions energy: -906.712 where: short stacking energy: -333.081 Base-Backbone interact. energy: -1.115 local terms energy: -388.235822 where: bonds (distance) C4'-P energy: -76.276 bonds (distance) P-C4' energy: -85.269 flat angles C4'-P-C4' energy: -78.802 flat angles P-C4'-P energy: -58.733 tors. eta vs tors. theta energy: -89.156 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1283.691796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.691796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.812297 (E_RNA) where: Base-Base interactions energy: -904.169 where: short stacking energy: -336.024 Base-Backbone interact. energy: -3.446 local terms energy: -381.196831 where: bonds (distance) C4'-P energy: -70.879 bonds (distance) P-C4' energy: -67.773 flat angles C4'-P-C4' energy: -91.554 flat angles P-C4'-P energy: -58.688 tors. eta vs tors. theta energy: -92.303 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1213.794566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.794566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.246027 (E_RNA) where: Base-Base interactions energy: -839.164 where: short stacking energy: -320.943 Base-Backbone interact. energy: -2.165 local terms energy: -378.917302 where: bonds (distance) C4'-P energy: -91.677 bonds (distance) P-C4' energy: -70.994 flat angles C4'-P-C4' energy: -85.655 flat angles P-C4'-P energy: -54.877 tors. eta vs tors. theta energy: -75.714 Dist. restrs. and SS energy: 6.451 (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: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1122.853655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.853655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.945982 (E_RNA) where: Base-Base interactions energy: -783.799 where: short stacking energy: -311.694 Base-Backbone interact. energy: 4.152 local terms energy: -348.299708 where: bonds (distance) C4'-P energy: -71.378 bonds (distance) P-C4' energy: -79.034 flat angles C4'-P-C4' energy: -80.965 flat angles P-C4'-P energy: -49.724 tors. eta vs tors. theta energy: -67.198 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1021.965821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.965821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.628086 (E_RNA) where: Base-Base interactions energy: -701.302 where: short stacking energy: -278.423 Base-Backbone interact. energy: -0.483 local terms energy: -338.843472 where: bonds (distance) C4'-P energy: -67.333 bonds (distance) P-C4' energy: -96.522 flat angles C4'-P-C4' energy: -78.708 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -60.790 Dist. restrs. and SS energy: 18.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1641.009972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.009972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.684322 (E_RNA) where: Base-Base interactions energy: -1185.653 where: short stacking energy: -450.427 Base-Backbone interact. energy: -2.330 local terms energy: -458.701272 where: bonds (distance) C4'-P energy: -83.359 bonds (distance) P-C4' energy: -86.628 flat angles C4'-P-C4' energy: -98.498 flat angles P-C4'-P energy: -65.475 tors. eta vs tors. theta energy: -124.741 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: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1581.554378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.554378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.253948 (E_RNA) where: Base-Base interactions energy: -1115.571 where: short stacking energy: -437.773 Base-Backbone interact. energy: 0.554 local terms energy: -468.236556 where: bonds (distance) C4'-P energy: -96.370 bonds (distance) P-C4' energy: -84.107 flat angles C4'-P-C4' energy: -90.185 flat angles P-C4'-P energy: -79.718 tors. eta vs tors. theta energy: -117.857 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: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1556.008947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.008947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.008676 (E_RNA) where: Base-Base interactions energy: -1121.766 where: short stacking energy: -437.380 Base-Backbone interact. energy: -3.059 local terms energy: -432.183923 where: bonds (distance) C4'-P energy: -77.523 bonds (distance) P-C4' energy: -83.624 flat angles C4'-P-C4' energy: -83.682 flat angles P-C4'-P energy: -64.165 tors. eta vs tors. theta energy: -123.191 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1438.955620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.955620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.804976 (E_RNA) where: Base-Base interactions energy: -1020.941 where: short stacking energy: -387.604 Base-Backbone interact. energy: 2.383 local terms energy: -421.246933 where: bonds (distance) C4'-P energy: -77.467 bonds (distance) P-C4' energy: -84.487 flat angles C4'-P-C4' energy: -95.733 flat angles P-C4'-P energy: -64.241 tors. eta vs tors. theta energy: -99.320 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1331.647252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.647252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.378880 (E_RNA) where: Base-Base interactions energy: -930.071 where: short stacking energy: -369.103 Base-Backbone interact. energy: -4.891 local terms energy: -401.416649 where: bonds (distance) C4'-P energy: -78.677 bonds (distance) P-C4' energy: -83.142 flat angles C4'-P-C4' energy: -95.344 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -96.856 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1284.016150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.016150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.784653 (E_RNA) where: Base-Base interactions energy: -909.430 where: short stacking energy: -340.325 Base-Backbone interact. energy: 1.803 local terms energy: -377.158533 where: bonds (distance) C4'-P energy: -80.498 bonds (distance) P-C4' energy: -76.154 flat angles C4'-P-C4' energy: -89.326 flat angles P-C4'-P energy: -47.919 tors. eta vs tors. theta energy: -83.261 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1278.385784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.385784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.367813 (E_RNA) where: Base-Base interactions energy: -909.670 where: short stacking energy: -333.551 Base-Backbone interact. energy: 8.277 local terms energy: -379.974217 where: bonds (distance) C4'-P energy: -80.127 bonds (distance) P-C4' energy: -82.324 flat angles C4'-P-C4' energy: -76.897 flat angles P-C4'-P energy: -48.656 tors. eta vs tors. theta energy: -91.971 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: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1234.536063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.536063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.595849 (E_RNA) where: Base-Base interactions energy: -863.511 where: short stacking energy: -324.581 Base-Backbone interact. energy: 1.926 local terms energy: -374.011179 where: bonds (distance) C4'-P energy: -78.148 bonds (distance) P-C4' energy: -79.557 flat angles C4'-P-C4' energy: -94.131 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -82.172 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1146.289960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.289960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.784308 (E_RNA) where: Base-Base interactions energy: -838.963 where: short stacking energy: -316.747 Base-Backbone interact. energy: 0.636 local terms energy: -313.456805 where: bonds (distance) C4'-P energy: -54.209 bonds (distance) P-C4' energy: -64.224 flat angles C4'-P-C4' energy: -76.180 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -78.357 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1018.413405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.413405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.967461 (E_RNA) where: Base-Base interactions energy: -700.205 where: short stacking energy: -278.502 Base-Backbone interact. energy: 2.271 local terms energy: -334.033843 where: bonds (distance) C4'-P energy: -85.637 bonds (distance) P-C4' energy: -59.075 flat angles C4'-P-C4' energy: -90.150 flat angles P-C4'-P energy: -49.743 tors. eta vs tors. theta energy: -49.429 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: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1678.169372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.169372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.118846 (E_RNA) where: Base-Base interactions energy: -1200.859 where: short stacking energy: -457.122 Base-Backbone interact. energy: -2.240 local terms energy: -480.019902 where: bonds (distance) C4'-P energy: -99.877 bonds (distance) P-C4' energy: -92.851 flat angles C4'-P-C4' energy: -99.799 flat angles P-C4'-P energy: -66.225 tors. eta vs tors. theta energy: -121.268 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1582.210252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.210252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.483037 (E_RNA) where: Base-Base interactions energy: -1120.843 where: short stacking energy: -449.101 Base-Backbone interact. energy: -3.034 local terms energy: -460.605533 where: bonds (distance) C4'-P energy: -88.025 bonds (distance) P-C4' energy: -87.681 flat angles C4'-P-C4' energy: -102.336 flat angles P-C4'-P energy: -66.270 tors. eta vs tors. theta energy: -116.293 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1572.872202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.872202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.591499 (E_RNA) where: Base-Base interactions energy: -1113.362 where: short stacking energy: -437.212 Base-Backbone interact. energy: -3.702 local terms energy: -456.527553 where: bonds (distance) C4'-P energy: -87.050 bonds (distance) P-C4' energy: -90.259 flat angles C4'-P-C4' energy: -95.459 flat angles P-C4'-P energy: -62.100 tors. eta vs tors. theta energy: -121.660 Dist. restrs. and SS energy: 0.719 (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: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1425.871196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.871196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.788522 (E_RNA) where: Base-Base interactions energy: -998.725 where: short stacking energy: -387.432 Base-Backbone interact. energy: -3.418 local terms energy: -424.644898 where: bonds (distance) C4'-P energy: -88.044 bonds (distance) P-C4' energy: -88.243 flat angles C4'-P-C4' energy: -90.818 flat angles P-C4'-P energy: -55.514 tors. eta vs tors. theta energy: -102.026 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: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1327.160456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.160456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.496178 (E_RNA) where: Base-Base interactions energy: -927.784 where: short stacking energy: -374.521 Base-Backbone interact. energy: -0.474 local terms energy: -404.238568 where: bonds (distance) C4'-P energy: -80.164 bonds (distance) P-C4' energy: -90.474 flat angles C4'-P-C4' energy: -88.073 flat angles P-C4'-P energy: -54.799 tors. eta vs tors. theta energy: -90.729 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1308.249826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.249826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.409049 (E_RNA) where: Base-Base interactions energy: -924.767 where: short stacking energy: -350.459 Base-Backbone interact. energy: 2.584 local terms energy: -387.225454 where: bonds (distance) C4'-P energy: -78.143 bonds (distance) P-C4' energy: -76.880 flat angles C4'-P-C4' energy: -96.754 flat angles P-C4'-P energy: -54.599 tors. eta vs tors. theta energy: -80.849 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1265.792973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.792973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.836035 (E_RNA) where: Base-Base interactions energy: -878.612 where: short stacking energy: -338.155 Base-Backbone interact. energy: 0.945 local terms energy: -389.168964 where: bonds (distance) C4'-P energy: -83.647 bonds (distance) P-C4' energy: -69.245 flat angles C4'-P-C4' energy: -80.278 flat angles P-C4'-P energy: -61.073 tors. eta vs tors. theta energy: -94.927 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: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1269.222267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.222267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.085134 (E_RNA) where: Base-Base interactions energy: -899.636 where: short stacking energy: -346.767 Base-Backbone interact. energy: -2.416 local terms energy: -372.033178 where: bonds (distance) C4'-P energy: -65.557 bonds (distance) P-C4' energy: -82.548 flat angles C4'-P-C4' energy: -88.438 flat angles P-C4'-P energy: -52.311 tors. eta vs tors. theta energy: -83.179 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: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1167.909547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.909547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.443346 (E_RNA) where: Base-Base interactions energy: -825.431 where: short stacking energy: -320.294 Base-Backbone interact. energy: 2.443 local terms energy: -350.455376 where: bonds (distance) C4'-P energy: -64.291 bonds (distance) P-C4' energy: -75.076 flat angles C4'-P-C4' energy: -88.039 flat angles P-C4'-P energy: -45.684 tors. eta vs tors. theta energy: -77.365 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: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1011.195381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.195381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.207640 (E_RNA) where: Base-Base interactions energy: -671.593 where: short stacking energy: -270.106 Base-Backbone interact. energy: -2.249 local terms energy: -349.365611 where: bonds (distance) C4'-P energy: -73.344 bonds (distance) P-C4' energy: -81.556 flat angles C4'-P-C4' energy: -90.950 flat angles P-C4'-P energy: -48.186 tors. eta vs tors. theta energy: -55.329 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: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1662.711921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.711921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.174234 (E_RNA) where: Base-Base interactions energy: -1178.713 where: short stacking energy: -452.584 Base-Backbone interact. energy: -4.454 local terms energy: -485.006456 where: bonds (distance) C4'-P energy: -82.616 bonds (distance) P-C4' energy: -92.554 flat angles C4'-P-C4' energy: -106.901 flat angles P-C4'-P energy: -67.122 tors. eta vs tors. theta energy: -135.815 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1588.995910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.995910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.086736 (E_RNA) where: Base-Base interactions energy: -1135.313 where: short stacking energy: -438.264 Base-Backbone interact. energy: -3.475 local terms energy: -451.297944 where: bonds (distance) C4'-P energy: -87.629 bonds (distance) P-C4' energy: -83.694 flat angles C4'-P-C4' energy: -96.828 flat angles P-C4'-P energy: -55.999 tors. eta vs tors. theta energy: -127.147 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1540.576345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.576345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.114175 (E_RNA) where: Base-Base interactions energy: -1121.649 where: short stacking energy: -428.390 Base-Backbone interact. energy: -2.617 local terms energy: -418.847493 where: bonds (distance) C4'-P energy: -82.130 bonds (distance) P-C4' energy: -86.923 flat angles C4'-P-C4' energy: -94.458 flat angles P-C4'-P energy: -51.389 tors. eta vs tors. theta energy: -103.947 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: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1418.666122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.666122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.328577 (E_RNA) where: Base-Base interactions energy: -984.899 where: short stacking energy: -383.509 Base-Backbone interact. energy: -4.326 local terms energy: -430.104051 where: bonds (distance) C4'-P energy: -90.115 bonds (distance) P-C4' energy: -84.129 flat angles C4'-P-C4' energy: -96.791 flat angles P-C4'-P energy: -68.348 tors. eta vs tors. theta energy: -90.722 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1330.607015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.607015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.436290 (E_RNA) where: Base-Base interactions energy: -933.163 where: short stacking energy: -369.050 Base-Backbone interact. energy: -0.298 local terms energy: -402.974607 where: bonds (distance) C4'-P energy: -73.774 bonds (distance) P-C4' energy: -82.745 flat angles C4'-P-C4' energy: -95.490 flat angles P-C4'-P energy: -55.106 tors. eta vs tors. theta energy: -95.860 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1320.784499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.784499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.189996 (E_RNA) where: Base-Base interactions energy: -933.457 where: short stacking energy: -372.352 Base-Backbone interact. energy: -0.286 local terms energy: -388.446786 where: bonds (distance) C4'-P energy: -76.349 bonds (distance) P-C4' energy: -75.624 flat angles C4'-P-C4' energy: -85.635 flat angles P-C4'-P energy: -53.232 tors. eta vs tors. theta energy: -97.607 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: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1295.693624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.693624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.430563 (E_RNA) where: Base-Base interactions energy: -898.031 where: short stacking energy: -355.258 Base-Backbone interact. energy: -1.362 local terms energy: -398.037646 where: bonds (distance) C4'-P energy: -82.715 bonds (distance) P-C4' energy: -83.483 flat angles C4'-P-C4' energy: -93.875 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -94.190 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1257.297605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.297605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.853041 (E_RNA) where: Base-Base interactions energy: -894.086 where: short stacking energy: -344.838 Base-Backbone interact. energy: -0.433 local terms energy: -370.334247 where: bonds (distance) C4'-P energy: -91.356 bonds (distance) P-C4' energy: -59.727 flat angles C4'-P-C4' energy: -87.625 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -83.805 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: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1159.443966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.443966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.364496 (E_RNA) where: Base-Base interactions energy: -813.460 where: short stacking energy: -306.470 Base-Backbone interact. energy: -2.644 local terms energy: -354.260831 where: bonds (distance) C4'-P energy: -73.283 bonds (distance) P-C4' energy: -75.124 flat angles C4'-P-C4' energy: -76.191 flat angles P-C4'-P energy: -50.377 tors. eta vs tors. theta energy: -79.287 Dist. restrs. and SS energy: 10.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1001.398754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.398754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.355804 (E_RNA) where: Base-Base interactions energy: -686.289 where: short stacking energy: -264.315 Base-Backbone interact. energy: -0.982 local terms energy: -327.084138 where: bonds (distance) C4'-P energy: -62.628 bonds (distance) P-C4' energy: -88.864 flat angles C4'-P-C4' energy: -82.508 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 12.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1658.741660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.741660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.531911 (E_RNA) where: Base-Base interactions energy: -1168.634 where: short stacking energy: -444.125 Base-Backbone interact. energy: 2.504 local terms energy: -497.402347 where: bonds (distance) C4'-P energy: -92.365 bonds (distance) P-C4' energy: -98.827 flat angles C4'-P-C4' energy: -105.854 flat angles P-C4'-P energy: -70.035 tors. eta vs tors. theta energy: -130.321 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: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1588.685796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.685796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.135582 (E_RNA) where: Base-Base interactions energy: -1135.710 where: short stacking energy: -446.903 Base-Backbone interact. energy: -0.671 local terms energy: -452.754153 where: bonds (distance) C4'-P energy: -94.548 bonds (distance) P-C4' energy: -93.173 flat angles C4'-P-C4' energy: -79.749 flat angles P-C4'-P energy: -59.223 tors. eta vs tors. theta energy: -126.062 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1549.499210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.499210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.892934 (E_RNA) where: Base-Base interactions energy: -1097.619 where: short stacking energy: -429.463 Base-Backbone interact. energy: -0.427 local terms energy: -453.847407 where: bonds (distance) C4'-P energy: -70.536 bonds (distance) P-C4' energy: -93.309 flat angles C4'-P-C4' energy: -99.815 flat angles P-C4'-P energy: -63.998 tors. eta vs tors. theta energy: -126.190 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: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1436.893579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.893579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.839283 (E_RNA) where: Base-Base interactions energy: -1026.586 where: short stacking energy: -406.277 Base-Backbone interact. energy: -0.734 local terms energy: -410.518626 where: bonds (distance) C4'-P energy: -72.386 bonds (distance) P-C4' energy: -91.574 flat angles C4'-P-C4' energy: -93.234 flat angles P-C4'-P energy: -58.055 tors. eta vs tors. theta energy: -95.269 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1339.264481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.264481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.719634 (E_RNA) where: Base-Base interactions energy: -928.845 where: short stacking energy: -383.251 Base-Backbone interact. energy: -2.376 local terms energy: -414.498669 where: bonds (distance) C4'-P energy: -61.934 bonds (distance) P-C4' energy: -94.561 flat angles C4'-P-C4' energy: -90.602 flat angles P-C4'-P energy: -60.681 tors. eta vs tors. theta energy: -106.721 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1356.199065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.199065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.230256 (E_RNA) where: Base-Base interactions energy: -949.316 where: short stacking energy: -372.165 Base-Backbone interact. energy: -1.714 local terms energy: -407.200558 where: bonds (distance) C4'-P energy: -76.030 bonds (distance) P-C4' energy: -79.832 flat angles C4'-P-C4' energy: -103.699 flat angles P-C4'-P energy: -52.968 tors. eta vs tors. theta energy: -94.672 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1284.301237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.301237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.604515 (E_RNA) where: Base-Base interactions energy: -904.119 where: short stacking energy: -348.861 Base-Backbone interact. energy: -2.324 local terms energy: -379.161143 where: bonds (distance) C4'-P energy: -79.842 bonds (distance) P-C4' energy: -79.021 flat angles C4'-P-C4' energy: -82.808 flat angles P-C4'-P energy: -49.992 tors. eta vs tors. theta energy: -87.498 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1213.280818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.280818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.579503 (E_RNA) where: Base-Base interactions energy: -866.149 where: short stacking energy: -334.941 Base-Backbone interact. energy: -2.653 local terms energy: -350.777793 where: bonds (distance) C4'-P energy: -85.417 bonds (distance) P-C4' energy: -68.374 flat angles C4'-P-C4' energy: -79.776 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -78.418 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1141.639897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.639897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.904108 (E_RNA) where: Base-Base interactions energy: -772.656 where: short stacking energy: -305.087 Base-Backbone interact. energy: -1.148 local terms energy: -375.100787 where: bonds (distance) C4'-P energy: -71.960 bonds (distance) P-C4' energy: -77.937 flat angles C4'-P-C4' energy: -85.943 flat angles P-C4'-P energy: -57.868 tors. eta vs tors. theta energy: -81.393 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1026.813521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.813521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.416075 (E_RNA) where: Base-Base interactions energy: -737.207 where: short stacking energy: -288.575 Base-Backbone interact. energy: 9.303 local terms energy: -310.512856 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -77.356 flat angles C4'-P-C4' energy: -69.073 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -67.809 Dist. restrs. and SS energy: 11.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1657.527805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.527805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.382998 (E_RNA) where: Base-Base interactions energy: -1157.662 where: short stacking energy: -443.806 Base-Backbone interact. energy: -4.537 local terms energy: -500.183259 where: bonds (distance) C4'-P energy: -103.403 bonds (distance) P-C4' energy: -93.786 flat angles C4'-P-C4' energy: -112.968 flat angles P-C4'-P energy: -63.645 tors. eta vs tors. theta energy: -126.381 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1590.163631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.163631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.126874 (E_RNA) where: Base-Base interactions energy: -1120.063 where: short stacking energy: -431.732 Base-Backbone interact. energy: -1.459 local terms energy: -469.604762 where: bonds (distance) C4'-P energy: -91.018 bonds (distance) P-C4' energy: -93.857 flat angles C4'-P-C4' energy: -100.107 flat angles P-C4'-P energy: -58.611 tors. eta vs tors. theta energy: -126.012 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1520.134579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.134579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.512240 (E_RNA) where: Base-Base interactions energy: -1086.530 where: short stacking energy: -415.214 Base-Backbone interact. energy: -1.767 local terms energy: -435.214752 where: bonds (distance) C4'-P energy: -82.520 bonds (distance) P-C4' energy: -82.771 flat angles C4'-P-C4' energy: -90.336 flat angles P-C4'-P energy: -60.956 tors. eta vs tors. theta energy: -118.631 Dist. restrs. and SS energy: 3.378 (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: 235 Temperature: 1.050000 Total energy: -1426.297753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.297753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.248615 (E_RNA) where: Base-Base interactions energy: -1035.421 where: short stacking energy: -390.708 Base-Backbone interact. energy: -1.647 local terms energy: -390.181011 where: bonds (distance) C4'-P energy: -59.414 bonds (distance) P-C4' energy: -88.925 flat angles C4'-P-C4' energy: -94.358 flat angles P-C4'-P energy: -52.202 tors. eta vs tors. theta energy: -95.282 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1321.384086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.384086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.869836 (E_RNA) where: Base-Base interactions energy: -920.850 where: short stacking energy: -364.096 Base-Backbone interact. energy: -4.902 local terms energy: -403.118033 where: bonds (distance) C4'-P energy: -74.343 bonds (distance) P-C4' energy: -73.045 flat angles C4'-P-C4' energy: -99.220 flat angles P-C4'-P energy: -69.223 tors. eta vs tors. theta energy: -87.287 Dist. restrs. and SS energy: 7.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1300.522192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.522192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.341301 (E_RNA) where: Base-Base interactions energy: -918.244 where: short stacking energy: -357.122 Base-Backbone interact. energy: -3.003 local terms energy: -380.094972 where: bonds (distance) C4'-P energy: -74.898 bonds (distance) P-C4' energy: -76.116 flat angles C4'-P-C4' energy: -97.086 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -81.871 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: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1273.632085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.632085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.421640 (E_RNA) where: Base-Base interactions energy: -881.709 where: short stacking energy: -348.403 Base-Backbone interact. energy: 3.204 local terms energy: -396.916160 where: bonds (distance) C4'-P energy: -78.196 bonds (distance) P-C4' energy: -91.859 flat angles C4'-P-C4' energy: -84.384 flat angles P-C4'-P energy: -51.161 tors. eta vs tors. theta energy: -91.316 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1220.387951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.387951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.437109 (E_RNA) where: Base-Base interactions energy: -866.009 where: short stacking energy: -326.135 Base-Backbone interact. energy: -1.526 local terms energy: -358.902790 where: bonds (distance) C4'-P energy: -81.491 bonds (distance) P-C4' energy: -86.200 flat angles C4'-P-C4' energy: -90.830 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -71.000 Dist. restrs. and SS energy: 6.049 (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: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1160.290966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.290966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.214873 (E_RNA) where: Base-Base interactions energy: -812.145 where: short stacking energy: -338.525 Base-Backbone interact. energy: 0.838 local terms energy: -357.907978 where: bonds (distance) C4'-P energy: -76.157 bonds (distance) P-C4' energy: -61.862 flat angles C4'-P-C4' energy: -89.958 flat angles P-C4'-P energy: -51.165 tors. eta vs tors. theta energy: -78.767 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: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1049.320113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.320113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.252681 (E_RNA) where: Base-Base interactions energy: -716.949 where: short stacking energy: -296.275 Base-Backbone interact. energy: -4.174 local terms energy: -336.130151 where: bonds (distance) C4'-P energy: -62.330 bonds (distance) P-C4' energy: -80.942 flat angles C4'-P-C4' energy: -86.247 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -66.776 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1655.802553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.802553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.756343 (E_RNA) where: Base-Base interactions energy: -1186.911 where: short stacking energy: -448.293 Base-Backbone interact. energy: -0.619 local terms energy: -472.226061 where: bonds (distance) C4'-P energy: -94.841 bonds (distance) P-C4' energy: -90.306 flat angles C4'-P-C4' energy: -96.803 flat angles P-C4'-P energy: -71.237 tors. eta vs tors. theta energy: -119.039 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1591.093688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.093688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.587505 (E_RNA) where: Base-Base interactions energy: -1137.355 where: short stacking energy: -426.056 Base-Backbone interact. energy: -2.049 local terms energy: -452.183165 where: bonds (distance) C4'-P energy: -82.071 bonds (distance) P-C4' energy: -85.188 flat angles C4'-P-C4' energy: -92.083 flat angles P-C4'-P energy: -65.563 tors. eta vs tors. theta energy: -127.278 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1523.918076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.918076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.960155 (E_RNA) where: Base-Base interactions energy: -1053.038 where: short stacking energy: -420.666 Base-Backbone interact. energy: -2.695 local terms energy: -470.226919 where: bonds (distance) C4'-P energy: -99.177 bonds (distance) P-C4' energy: -92.883 flat angles C4'-P-C4' energy: -94.586 flat angles P-C4'-P energy: -68.602 tors. eta vs tors. theta energy: -114.979 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1430.797519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.797519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.398444 (E_RNA) where: Base-Base interactions energy: -1017.875 where: short stacking energy: -398.776 Base-Backbone interact. energy: -2.392 local terms energy: -411.132070 where: bonds (distance) C4'-P energy: -74.064 bonds (distance) P-C4' energy: -70.257 flat angles C4'-P-C4' energy: -90.976 flat angles P-C4'-P energy: -66.386 tors. eta vs tors. theta energy: -109.448 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1319.410825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.410825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.096449 (E_RNA) where: Base-Base interactions energy: -912.482 where: short stacking energy: -327.952 Base-Backbone interact. energy: -3.854 local terms energy: -410.760809 where: bonds (distance) C4'-P energy: -89.891 bonds (distance) P-C4' energy: -88.542 flat angles C4'-P-C4' energy: -89.902 flat angles P-C4'-P energy: -65.563 tors. eta vs tors. theta energy: -76.862 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1347.859362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.859362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.481746 (E_RNA) where: Base-Base interactions energy: -961.393 where: short stacking energy: -357.676 Base-Backbone interact. energy: -2.204 local terms energy: -384.884965 where: bonds (distance) C4'-P energy: -78.911 bonds (distance) P-C4' energy: -78.252 flat angles C4'-P-C4' energy: -98.114 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -91.940 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1274.895996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.895996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.246557 (E_RNA) where: Base-Base interactions energy: -910.798 where: short stacking energy: -360.743 Base-Backbone interact. energy: -0.742 local terms energy: -364.706997 where: bonds (distance) C4'-P energy: -82.564 bonds (distance) P-C4' energy: -62.817 flat angles C4'-P-C4' energy: -74.474 flat angles P-C4'-P energy: -49.020 tors. eta vs tors. theta energy: -95.833 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1228.731112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.731112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.534565 (E_RNA) where: Base-Base interactions energy: -864.580 where: short stacking energy: -338.798 Base-Backbone interact. energy: 4.057 local terms energy: -375.011637 where: bonds (distance) C4'-P energy: -81.431 bonds (distance) P-C4' energy: -60.099 flat angles C4'-P-C4' energy: -85.120 flat angles P-C4'-P energy: -59.709 tors. eta vs tors. theta energy: -88.653 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1175.152165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.152165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.468566 (E_RNA) where: Base-Base interactions energy: -841.359 where: short stacking energy: -317.977 Base-Backbone interact. energy: -0.881 local terms energy: -339.228897 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -76.733 flat angles C4'-P-C4' energy: -68.214 flat angles P-C4'-P energy: -61.904 tors. eta vs tors. theta energy: -78.907 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -966.072776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.072776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.434842 (E_RNA) where: Base-Base interactions energy: -656.777 where: short stacking energy: -278.965 Base-Backbone interact. energy: 0.696 local terms energy: -319.353805 where: bonds (distance) C4'-P energy: -62.146 bonds (distance) P-C4' energy: -69.954 flat angles C4'-P-C4' energy: -85.003 flat angles P-C4'-P energy: -42.015 tors. eta vs tors. theta energy: -60.236 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1681.884408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.884408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.513207 (E_RNA) where: Base-Base interactions energy: -1205.516 where: short stacking energy: -447.106 Base-Backbone interact. energy: 1.284 local terms energy: -481.280991 where: bonds (distance) C4'-P energy: -87.409 bonds (distance) P-C4' energy: -97.320 flat angles C4'-P-C4' energy: -105.081 flat angles P-C4'-P energy: -70.257 tors. eta vs tors. theta energy: -121.214 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1617.067275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.067275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.064275 (E_RNA) where: Base-Base interactions energy: -1149.752 where: short stacking energy: -445.965 Base-Backbone interact. energy: 5.014 local terms energy: -473.326357 where: bonds (distance) C4'-P energy: -85.399 bonds (distance) P-C4' energy: -94.322 flat angles C4'-P-C4' energy: -107.611 flat angles P-C4'-P energy: -68.371 tors. eta vs tors. theta energy: -117.623 Dist. restrs. and SS energy: 0.997 (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: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1544.035873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.035873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.730990 (E_RNA) where: Base-Base interactions energy: -1078.933 where: short stacking energy: -409.211 Base-Backbone interact. energy: -5.567 local terms energy: -463.230149 where: bonds (distance) C4'-P energy: -94.397 bonds (distance) P-C4' energy: -83.152 flat angles C4'-P-C4' energy: -99.705 flat angles P-C4'-P energy: -73.403 tors. eta vs tors. theta energy: -112.574 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: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1393.355418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.355418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.889960 (E_RNA) where: Base-Base interactions energy: -968.706 where: short stacking energy: -382.866 Base-Backbone interact. energy: -0.354 local terms energy: -432.829812 where: bonds (distance) C4'-P energy: -81.558 bonds (distance) P-C4' energy: -88.672 flat angles C4'-P-C4' energy: -93.708 flat angles P-C4'-P energy: -65.321 tors. eta vs tors. theta energy: -103.571 Dist. restrs. and SS energy: 8.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1376.300645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.300645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.418709 (E_RNA) where: Base-Base interactions energy: -960.638 where: short stacking energy: -375.404 Base-Backbone interact. energy: -0.697 local terms energy: -416.083653 where: bonds (distance) C4'-P energy: -86.299 bonds (distance) P-C4' energy: -87.132 flat angles C4'-P-C4' energy: -87.325 flat angles P-C4'-P energy: -48.135 tors. eta vs tors. theta energy: -107.192 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: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1344.025491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.025491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.438535 (E_RNA) where: Base-Base interactions energy: -928.285 where: short stacking energy: -374.705 Base-Backbone interact. energy: 1.434 local terms energy: -418.588059 where: bonds (distance) C4'-P energy: -84.339 bonds (distance) P-C4' energy: -60.577 flat angles C4'-P-C4' energy: -102.343 flat angles P-C4'-P energy: -71.213 tors. eta vs tors. theta energy: -100.117 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: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1244.052673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.052673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.143268 (E_RNA) where: Base-Base interactions energy: -866.206 where: short stacking energy: -331.704 Base-Backbone interact. energy: 1.153 local terms energy: -380.089970 where: bonds (distance) C4'-P energy: -68.892 bonds (distance) P-C4' energy: -93.994 flat angles C4'-P-C4' energy: -79.152 flat angles P-C4'-P energy: -59.484 tors. eta vs tors. theta energy: -78.568 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: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1228.698834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.698834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.934319 (E_RNA) where: Base-Base interactions energy: -870.963 where: short stacking energy: -324.892 Base-Backbone interact. energy: -3.923 local terms energy: -359.047758 where: bonds (distance) C4'-P energy: -86.125 bonds (distance) P-C4' energy: -73.632 flat angles C4'-P-C4' energy: -78.076 flat angles P-C4'-P energy: -47.374 tors. eta vs tors. theta energy: -73.841 Dist. restrs. and SS energy: 5.235 (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: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1097.267421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.267421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.907171 (E_RNA) where: Base-Base interactions energy: -755.008 where: short stacking energy: -315.162 Base-Backbone interact. energy: -1.676 local terms energy: -348.223241 where: bonds (distance) C4'-P energy: -71.964 bonds (distance) P-C4' energy: -76.617 flat angles C4'-P-C4' energy: -73.914 flat angles P-C4'-P energy: -49.506 tors. eta vs tors. theta energy: -76.221 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: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -994.535240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.535240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.615937 (E_RNA) where: Base-Base interactions energy: -672.332 where: short stacking energy: -283.282 Base-Backbone interact. energy: 3.354 local terms energy: -336.637677 where: bonds (distance) C4'-P energy: -68.179 bonds (distance) P-C4' energy: -84.820 flat angles C4'-P-C4' energy: -63.389 flat angles P-C4'-P energy: -54.092 tors. eta vs tors. theta energy: -66.158 Dist. restrs. and SS energy: 11.081 (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: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1648.378709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.378709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.418795 (E_RNA) where: Base-Base interactions energy: -1167.005 where: short stacking energy: -433.135 Base-Backbone interact. energy: -3.798 local terms energy: -481.616228 where: bonds (distance) C4'-P energy: -99.237 bonds (distance) P-C4' energy: -95.783 flat angles C4'-P-C4' energy: -89.069 flat angles P-C4'-P energy: -67.492 tors. eta vs tors. theta energy: -130.034 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1598.549550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.549550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.079245 (E_RNA) where: Base-Base interactions energy: -1131.869 where: short stacking energy: -438.000 Base-Backbone interact. energy: -0.836 local terms energy: -466.374943 where: bonds (distance) C4'-P energy: -83.790 bonds (distance) P-C4' energy: -96.014 flat angles C4'-P-C4' energy: -99.081 flat angles P-C4'-P energy: -67.594 tors. eta vs tors. theta energy: -119.896 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1500.572298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.572298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.889993 (E_RNA) where: Base-Base interactions energy: -1037.461 where: short stacking energy: -401.530 Base-Backbone interact. energy: -2.789 local terms energy: -462.639390 where: bonds (distance) C4'-P energy: -82.324 bonds (distance) P-C4' energy: -103.134 flat angles C4'-P-C4' energy: -97.209 flat angles P-C4'-P energy: -72.335 tors. eta vs tors. theta energy: -107.638 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1370.850905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.850905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.199357 (E_RNA) where: Base-Base interactions energy: -928.956 where: short stacking energy: -376.854 Base-Backbone interact. energy: -3.248 local terms energy: -445.995461 where: bonds (distance) C4'-P energy: -88.642 bonds (distance) P-C4' energy: -96.689 flat angles C4'-P-C4' energy: -95.441 flat angles P-C4'-P energy: -58.589 tors. eta vs tors. theta energy: -106.635 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1383.799524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.799524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.765524 (E_RNA) where: Base-Base interactions energy: -983.822 where: short stacking energy: -374.923 Base-Backbone interact. energy: -0.302 local terms energy: -400.640667 where: bonds (distance) C4'-P energy: -75.093 bonds (distance) P-C4' energy: -87.457 flat angles C4'-P-C4' energy: -84.727 flat angles P-C4'-P energy: -55.261 tors. eta vs tors. theta energy: -98.103 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1333.895561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.895561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.619838 (E_RNA) where: Base-Base interactions energy: -940.031 where: short stacking energy: -385.004 Base-Backbone interact. energy: -2.608 local terms energy: -392.980879 where: bonds (distance) C4'-P energy: -84.307 bonds (distance) P-C4' energy: -86.566 flat angles C4'-P-C4' energy: -87.617 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -90.358 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1280.417853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.417853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.421308 (E_RNA) where: Base-Base interactions energy: -912.828 where: short stacking energy: -367.745 Base-Backbone interact. energy: 10.050 local terms energy: -378.642701 where: bonds (distance) C4'-P energy: -73.454 bonds (distance) P-C4' energy: -78.098 flat angles C4'-P-C4' energy: -91.397 flat angles P-C4'-P energy: -44.591 tors. eta vs tors. theta energy: -91.103 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1184.334064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.334064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.542381 (E_RNA) where: Base-Base interactions energy: -828.763 where: short stacking energy: -314.593 Base-Backbone interact. energy: -0.604 local terms energy: -360.176028 where: bonds (distance) C4'-P energy: -63.928 bonds (distance) P-C4' energy: -81.531 flat angles C4'-P-C4' energy: -86.961 flat angles P-C4'-P energy: -53.452 tors. eta vs tors. theta energy: -74.304 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: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1151.471571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.471571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.161991 (E_RNA) where: Base-Base interactions energy: -831.387 where: short stacking energy: -320.282 Base-Backbone interact. energy: 1.256 local terms energy: -332.030847 where: bonds (distance) C4'-P energy: -59.243 bonds (distance) P-C4' energy: -71.016 flat angles C4'-P-C4' energy: -86.199 flat angles P-C4'-P energy: -41.415 tors. eta vs tors. theta energy: -74.158 Dist. restrs. and SS energy: 10.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -969.426531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.426531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.083324 (E_RNA) where: Base-Base interactions energy: -672.865 where: short stacking energy: -264.302 Base-Backbone interact. energy: 2.464 local terms energy: -308.682528 where: bonds (distance) C4'-P energy: -58.712 bonds (distance) P-C4' energy: -91.719 flat angles C4'-P-C4' energy: -65.582 flat angles P-C4'-P energy: -48.593 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 9.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1630.908508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.908508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.226008 (E_RNA) where: Base-Base interactions energy: -1154.763 where: short stacking energy: -445.266 Base-Backbone interact. energy: -2.127 local terms energy: -477.335463 where: bonds (distance) C4'-P energy: -88.798 bonds (distance) P-C4' energy: -95.432 flat angles C4'-P-C4' energy: -97.130 flat angles P-C4'-P energy: -73.500 tors. eta vs tors. theta energy: -122.475 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1564.242893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.242893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.037642 (E_RNA) where: Base-Base interactions energy: -1124.859 where: short stacking energy: -447.840 Base-Backbone interact. energy: -1.636 local terms energy: -438.542547 where: bonds (distance) C4'-P energy: -78.683 bonds (distance) P-C4' energy: -85.130 flat angles C4'-P-C4' energy: -96.393 flat angles P-C4'-P energy: -64.733 tors. eta vs tors. theta energy: -113.603 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1519.658590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.658590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.752697 (E_RNA) where: Base-Base interactions energy: -1101.026 where: short stacking energy: -425.967 Base-Backbone interact. energy: 3.877 local terms energy: -425.603850 where: bonds (distance) C4'-P energy: -62.253 bonds (distance) P-C4' energy: -82.851 flat angles C4'-P-C4' energy: -105.034 flat angles P-C4'-P energy: -56.260 tors. eta vs tors. theta energy: -119.206 Dist. restrs. and SS energy: 3.094 (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: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1426.325414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.325414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.577783 (E_RNA) where: Base-Base interactions energy: -981.672 where: short stacking energy: -392.940 Base-Backbone interact. energy: 1.059 local terms energy: -446.965492 where: bonds (distance) C4'-P energy: -77.508 bonds (distance) P-C4' energy: -90.314 flat angles C4'-P-C4' energy: -103.003 flat angles P-C4'-P energy: -71.917 tors. eta vs tors. theta energy: -104.224 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1342.035808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.035808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.282339 (E_RNA) where: Base-Base interactions energy: -928.398 where: short stacking energy: -383.652 Base-Backbone interact. energy: -3.650 local terms energy: -417.234132 where: bonds (distance) C4'-P energy: -90.249 bonds (distance) P-C4' energy: -89.073 flat angles C4'-P-C4' energy: -81.775 flat angles P-C4'-P energy: -52.516 tors. eta vs tors. theta energy: -103.622 Dist. restrs. and SS energy: 7.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1377.243753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.243753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.843612 (E_RNA) where: Base-Base interactions energy: -975.291 where: short stacking energy: -371.638 Base-Backbone interact. energy: -0.180 local terms energy: -404.372440 where: bonds (distance) C4'-P energy: -79.509 bonds (distance) P-C4' energy: -86.298 flat angles C4'-P-C4' energy: -86.908 flat angles P-C4'-P energy: -46.900 tors. eta vs tors. theta energy: -104.758 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1267.668270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.668270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.583532 (E_RNA) where: Base-Base interactions energy: -902.506 where: short stacking energy: -337.146 Base-Backbone interact. energy: 2.939 local terms energy: -369.016482 where: bonds (distance) C4'-P energy: -82.645 bonds (distance) P-C4' energy: -80.926 flat angles C4'-P-C4' energy: -84.694 flat angles P-C4'-P energy: -48.341 tors. eta vs tors. theta energy: -72.410 Dist. restrs. and SS energy: 0.915 (S_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: 239 Temperature: 1.250000 Total energy: -1202.807854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.807854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.484343 (E_RNA) where: Base-Base interactions energy: -861.371 where: short stacking energy: -326.088 Base-Backbone interact. energy: 1.178 local terms energy: -348.291034 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -75.494 flat angles C4'-P-C4' energy: -89.947 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -93.428 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: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1121.533478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.533478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.705244 (E_RNA) where: Base-Base interactions energy: -775.287 where: short stacking energy: -321.197 Base-Backbone interact. energy: 1.286 local terms energy: -352.704362 where: bonds (distance) C4'-P energy: -59.818 bonds (distance) P-C4' energy: -82.100 flat angles C4'-P-C4' energy: -84.552 flat angles P-C4'-P energy: -55.169 tors. eta vs tors. theta energy: -71.067 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1020.271831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.271831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.414254 (E_RNA) where: Base-Base interactions energy: -706.577 where: short stacking energy: -281.753 Base-Backbone interact. energy: -1.225 local terms energy: -320.611674 where: bonds (distance) C4'-P energy: -70.481 bonds (distance) P-C4' energy: -69.429 flat angles C4'-P-C4' energy: -64.943 flat angles P-C4'-P energy: -47.505 tors. eta vs tors. theta energy: -68.253 Dist. restrs. and SS energy: 8.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1647.803012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.803012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.840865 (E_RNA) where: Base-Base interactions energy: -1182.171 where: short stacking energy: -448.175 Base-Backbone interact. energy: -3.025 local terms energy: -467.644095 where: bonds (distance) C4'-P energy: -81.539 bonds (distance) P-C4' energy: -90.741 flat angles C4'-P-C4' energy: -102.690 flat angles P-C4'-P energy: -67.704 tors. eta vs tors. theta energy: -124.971 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: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1581.443002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.443002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.920323 (E_RNA) where: Base-Base interactions energy: -1145.109 where: short stacking energy: -438.166 Base-Backbone interact. energy: 0.298 local terms energy: -437.109411 where: bonds (distance) C4'-P energy: -82.053 bonds (distance) P-C4' energy: -85.178 flat angles C4'-P-C4' energy: -94.268 flat angles P-C4'-P energy: -60.156 tors. eta vs tors. theta energy: -115.455 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1541.100965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.100965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.261993 (E_RNA) where: Base-Base interactions energy: -1081.984 where: short stacking energy: -427.640 Base-Backbone interact. energy: -0.485 local terms energy: -459.792615 where: bonds (distance) C4'-P energy: -82.921 bonds (distance) P-C4' energy: -87.272 flat angles C4'-P-C4' energy: -91.545 flat angles P-C4'-P energy: -77.669 tors. eta vs tors. theta energy: -120.386 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1436.432981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.432981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.283870 (E_RNA) where: Base-Base interactions energy: -1005.729 where: short stacking energy: -374.108 Base-Backbone interact. energy: -4.543 local terms energy: -427.011553 where: bonds (distance) C4'-P energy: -85.705 bonds (distance) P-C4' energy: -79.423 flat angles C4'-P-C4' energy: -92.416 flat angles P-C4'-P energy: -64.704 tors. eta vs tors. theta energy: -104.764 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: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1320.502858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.502858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.161347 (E_RNA) where: Base-Base interactions energy: -926.005 where: short stacking energy: -384.346 Base-Backbone interact. energy: -4.307 local terms energy: -401.848793 where: bonds (distance) C4'-P energy: -72.897 bonds (distance) P-C4' energy: -77.932 flat angles C4'-P-C4' energy: -94.608 flat angles P-C4'-P energy: -57.553 tors. eta vs tors. theta energy: -98.859 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: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1350.670213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.670213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.561368 (E_RNA) where: Base-Base interactions energy: -958.699 where: short stacking energy: -384.264 Base-Backbone interact. energy: -0.771 local terms energy: -393.090950 where: bonds (distance) C4'-P energy: -80.487 bonds (distance) P-C4' energy: -70.777 flat angles C4'-P-C4' energy: -83.736 flat angles P-C4'-P energy: -55.542 tors. eta vs tors. theta energy: -102.548 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: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1283.529819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.529819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.851105 (E_RNA) where: Base-Base interactions energy: -904.191 where: short stacking energy: -340.821 Base-Backbone interact. energy: -1.069 local terms energy: -379.590962 where: bonds (distance) C4'-P energy: -77.610 bonds (distance) P-C4' energy: -79.289 flat angles C4'-P-C4' energy: -82.288 flat angles P-C4'-P energy: -55.322 tors. eta vs tors. theta energy: -85.081 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1195.245494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.245494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.929375 (E_RNA) where: Base-Base interactions energy: -843.467 where: short stacking energy: -309.355 Base-Backbone interact. energy: -1.741 local terms energy: -352.721433 where: bonds (distance) C4'-P energy: -65.806 bonds (distance) P-C4' energy: -76.152 flat angles C4'-P-C4' energy: -82.643 flat angles P-C4'-P energy: -43.716 tors. eta vs tors. theta energy: -84.404 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: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1110.695680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.695680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.929717 (E_RNA) where: Base-Base interactions energy: -778.569 where: short stacking energy: -300.852 Base-Backbone interact. energy: 1.093 local terms energy: -346.453230 where: bonds (distance) C4'-P energy: -71.174 bonds (distance) P-C4' energy: -76.325 flat angles C4'-P-C4' energy: -82.633 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -72.526 Dist. restrs. and SS energy: 13.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -989.671942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.671942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.533668 (E_RNA) where: Base-Base interactions energy: -685.804 where: short stacking energy: -279.306 Base-Backbone interact. energy: 0.604 local terms energy: -318.333313 where: bonds (distance) C4'-P energy: -68.436 bonds (distance) P-C4' energy: -59.572 flat angles C4'-P-C4' energy: -80.683 flat angles P-C4'-P energy: -45.971 tors. eta vs tors. theta energy: -63.671 Dist. restrs. and SS energy: 13.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1640.081543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.081543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.664991 (E_RNA) where: Base-Base interactions energy: -1161.228 where: short stacking energy: -443.791 Base-Backbone interact. energy: -1.308 local terms energy: -482.128615 where: bonds (distance) C4'-P energy: -95.681 bonds (distance) P-C4' energy: -99.631 flat angles C4'-P-C4' energy: -97.988 flat angles P-C4'-P energy: -67.876 tors. eta vs tors. theta energy: -120.953 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1556.937891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.937891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.749905 (E_RNA) where: Base-Base interactions energy: -1070.526 where: short stacking energy: -428.578 Base-Backbone interact. energy: 1.836 local terms energy: -489.060297 where: bonds (distance) C4'-P energy: -90.150 bonds (distance) P-C4' energy: -102.714 flat angles C4'-P-C4' energy: -104.179 flat angles P-C4'-P energy: -67.844 tors. eta vs tors. theta energy: -124.174 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1520.428492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.428492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.625958 (E_RNA) where: Base-Base interactions energy: -1080.747 where: short stacking energy: -433.744 Base-Backbone interact. energy: 0.411 local terms energy: -441.289729 where: bonds (distance) C4'-P energy: -78.127 bonds (distance) P-C4' energy: -93.034 flat angles C4'-P-C4' energy: -98.062 flat angles P-C4'-P energy: -59.677 tors. eta vs tors. theta energy: -112.390 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1412.344421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.344421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.992442 (E_RNA) where: Base-Base interactions energy: -981.473 where: short stacking energy: -390.768 Base-Backbone interact. energy: 1.298 local terms energy: -432.817274 where: bonds (distance) C4'-P energy: -101.209 bonds (distance) P-C4' energy: -91.063 flat angles C4'-P-C4' energy: -87.328 flat angles P-C4'-P energy: -59.590 tors. eta vs tors. theta energy: -93.628 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1342.430173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.430173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.906659 (E_RNA) where: Base-Base interactions energy: -943.901 where: short stacking energy: -376.294 Base-Backbone interact. energy: -1.757 local terms energy: -401.248765 where: bonds (distance) C4'-P energy: -78.329 bonds (distance) P-C4' energy: -84.894 flat angles C4'-P-C4' energy: -86.358 flat angles P-C4'-P energy: -54.845 tors. eta vs tors. theta energy: -96.823 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1339.558690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.558690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.339886 (E_RNA) where: Base-Base interactions energy: -948.087 where: short stacking energy: -383.316 Base-Backbone interact. energy: 0.588 local terms energy: -392.841224 where: bonds (distance) C4'-P energy: -70.306 bonds (distance) P-C4' energy: -93.841 flat angles C4'-P-C4' energy: -86.621 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -98.765 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: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1268.881936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.881936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.354033 (E_RNA) where: Base-Base interactions energy: -886.753 where: short stacking energy: -317.498 Base-Backbone interact. energy: -2.585 local terms energy: -381.016374 where: bonds (distance) C4'-P energy: -80.197 bonds (distance) P-C4' energy: -73.680 flat angles C4'-P-C4' energy: -86.954 flat angles P-C4'-P energy: -55.105 tors. eta vs tors. theta energy: -85.081 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1177.574296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.574296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.121502 (E_RNA) where: Base-Base interactions energy: -834.075 where: short stacking energy: -345.643 Base-Backbone interact. energy: 3.437 local terms energy: -354.483550 where: bonds (distance) C4'-P energy: -76.505 bonds (distance) P-C4' energy: -61.926 flat angles C4'-P-C4' energy: -79.034 flat angles P-C4'-P energy: -53.362 tors. eta vs tors. theta energy: -83.656 Dist. restrs. and SS energy: 7.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1126.046580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.046580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.503626 (E_RNA) where: Base-Base interactions energy: -788.547 where: short stacking energy: -281.497 Base-Backbone interact. energy: 0.802 local terms energy: -345.759254 where: bonds (distance) C4'-P energy: -62.825 bonds (distance) P-C4' energy: -93.294 flat angles C4'-P-C4' energy: -80.938 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -69.218 Dist. restrs. and SS energy: 7.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -974.642177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.642177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.826009 (E_RNA) where: Base-Base interactions energy: -644.000 where: short stacking energy: -285.124 Base-Backbone interact. energy: 4.433 local terms energy: -354.259593 where: bonds (distance) C4'-P energy: -76.207 bonds (distance) P-C4' energy: -72.787 flat angles C4'-P-C4' energy: -82.489 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -79.651 Dist. restrs. and SS energy: 19.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1678.061415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.061415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.856893 (E_RNA) where: Base-Base interactions energy: -1186.135 where: short stacking energy: -468.771 Base-Backbone interact. energy: -1.660 local terms energy: -495.062110 where: bonds (distance) C4'-P energy: -101.010 bonds (distance) P-C4' energy: -89.667 flat angles C4'-P-C4' energy: -104.694 flat angles P-C4'-P energy: -72.978 tors. eta vs tors. theta energy: -126.712 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1554.851148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.851148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.540162 (E_RNA) where: Base-Base interactions energy: -1080.695 where: short stacking energy: -417.094 Base-Backbone interact. energy: -3.147 local terms energy: -471.697317 where: bonds (distance) C4'-P energy: -101.702 bonds (distance) P-C4' energy: -87.303 flat angles C4'-P-C4' energy: -99.183 flat angles P-C4'-P energy: -68.940 tors. eta vs tors. theta energy: -114.569 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1545.621373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.621373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.122906 (E_RNA) where: Base-Base interactions energy: -1103.541 where: short stacking energy: -410.431 Base-Backbone interact. energy: -2.677 local terms energy: -440.905130 where: bonds (distance) C4'-P energy: -73.051 bonds (distance) P-C4' energy: -101.609 flat angles C4'-P-C4' energy: -96.412 flat angles P-C4'-P energy: -59.095 tors. eta vs tors. theta energy: -110.738 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1415.420093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.420093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.605408 (E_RNA) where: Base-Base interactions energy: -979.693 where: short stacking energy: -402.900 Base-Backbone interact. energy: -1.416 local terms energy: -435.497111 where: bonds (distance) C4'-P energy: -76.062 bonds (distance) P-C4' energy: -86.967 flat angles C4'-P-C4' energy: -105.126 flat angles P-C4'-P energy: -63.065 tors. eta vs tors. theta energy: -104.278 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1389.118266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.118266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.287286 (E_RNA) where: Base-Base interactions energy: -977.161 where: short stacking energy: -383.068 Base-Backbone interact. energy: -0.954 local terms energy: -412.172467 where: bonds (distance) C4'-P energy: -75.919 bonds (distance) P-C4' energy: -82.939 flat angles C4'-P-C4' energy: -94.636 flat angles P-C4'-P energy: -57.290 tors. eta vs tors. theta energy: -101.388 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1292.872198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.872198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.540465 (E_RNA) where: Base-Base interactions energy: -910.510 where: short stacking energy: -337.921 Base-Backbone interact. energy: -2.298 local terms energy: -384.732888 where: bonds (distance) C4'-P energy: -81.625 bonds (distance) P-C4' energy: -76.371 flat angles C4'-P-C4' energy: -89.055 flat angles P-C4'-P energy: -48.174 tors. eta vs tors. theta energy: -89.508 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1270.880475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.880475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.768890 (E_RNA) where: Base-Base interactions energy: -885.847 where: short stacking energy: -354.384 Base-Backbone interact. energy: -3.876 local terms energy: -383.045476 where: bonds (distance) C4'-P energy: -73.774 bonds (distance) P-C4' energy: -79.529 flat angles C4'-P-C4' energy: -89.168 flat angles P-C4'-P energy: -52.033 tors. eta vs tors. theta energy: -88.542 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1180.301829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.301829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.277674 (E_RNA) where: Base-Base interactions energy: -844.754 where: short stacking energy: -333.309 Base-Backbone interact. energy: -3.499 local terms energy: -337.023904 where: bonds (distance) C4'-P energy: -64.379 bonds (distance) P-C4' energy: -62.263 flat angles C4'-P-C4' energy: -77.245 flat angles P-C4'-P energy: -49.853 tors. eta vs tors. theta energy: -83.284 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1086.871653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.871653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.964398 (E_RNA) where: Base-Base interactions energy: -767.707 where: short stacking energy: -293.038 Base-Backbone interact. energy: -2.910 local terms energy: -325.347570 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -82.847 flat angles C4'-P-C4' energy: -83.589 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: 9.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -956.090443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.090443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.152896 (E_RNA) where: Base-Base interactions energy: -677.447 where: short stacking energy: -266.820 Base-Backbone interact. energy: -1.015 local terms energy: -286.690782 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -67.050 flat angles P-C4'-P energy: -54.984 tors. eta vs tors. theta energy: -57.220 Dist. restrs. and SS energy: 9.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1656.521217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.521217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.738614 (E_RNA) where: Base-Base interactions energy: -1169.664 where: short stacking energy: -445.034 Base-Backbone interact. energy: -1.062 local terms energy: -490.013356 where: bonds (distance) C4'-P energy: -82.737 bonds (distance) P-C4' energy: -103.736 flat angles C4'-P-C4' energy: -110.925 flat angles P-C4'-P energy: -68.223 tors. eta vs tors. theta energy: -124.392 Dist. restrs. and SS energy: 4.217 (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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1592.518463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.518463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.134564 (E_RNA) where: Base-Base interactions energy: -1114.345 where: short stacking energy: -440.279 Base-Backbone interact. energy: -2.392 local terms energy: -477.397712 where: bonds (distance) C4'-P energy: -87.808 bonds (distance) P-C4' energy: -100.001 flat angles C4'-P-C4' energy: -95.800 flat angles P-C4'-P energy: -72.557 tors. eta vs tors. theta energy: -121.232 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: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1523.371926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.371926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.087261 (E_RNA) where: Base-Base interactions energy: -1057.989 where: short stacking energy: -427.352 Base-Backbone interact. energy: -1.497 local terms energy: -465.602059 where: bonds (distance) C4'-P energy: -90.583 bonds (distance) P-C4' energy: -87.967 flat angles C4'-P-C4' energy: -107.046 flat angles P-C4'-P energy: -61.359 tors. eta vs tors. theta energy: -118.647 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: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1411.129420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.129420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.895597 (E_RNA) where: Base-Base interactions energy: -975.937 where: short stacking energy: -383.209 Base-Backbone interact. energy: -0.350 local terms energy: -435.609424 where: bonds (distance) C4'-P energy: -82.828 bonds (distance) P-C4' energy: -101.698 flat angles C4'-P-C4' energy: -90.010 flat angles P-C4'-P energy: -59.097 tors. eta vs tors. theta energy: -101.977 Dist. restrs. and SS energy: 0.766 (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: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1417.433999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.433999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.505252 (E_RNA) where: Base-Base interactions energy: -1018.286 where: short stacking energy: -387.183 Base-Backbone interact. energy: 0.090 local terms energy: -400.309288 where: bonds (distance) C4'-P energy: -79.840 bonds (distance) P-C4' energy: -79.060 flat angles C4'-P-C4' energy: -94.480 flat angles P-C4'-P energy: -50.301 tors. eta vs tors. theta energy: -96.627 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1310.214802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.214802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.194766 (E_RNA) where: Base-Base interactions energy: -918.220 where: short stacking energy: -358.739 Base-Backbone interact. energy: -4.074 local terms energy: -395.900212 where: bonds (distance) C4'-P energy: -84.463 bonds (distance) P-C4' energy: -72.133 flat angles C4'-P-C4' energy: -99.036 flat angles P-C4'-P energy: -49.685 tors. eta vs tors. theta energy: -90.583 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1249.021475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.021475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.803893 (E_RNA) where: Base-Base interactions energy: -883.437 where: short stacking energy: -332.215 Base-Backbone interact. energy: -0.203 local terms energy: -367.163718 where: bonds (distance) C4'-P energy: -79.234 bonds (distance) P-C4' energy: -63.208 flat angles C4'-P-C4' energy: -83.963 flat angles P-C4'-P energy: -59.027 tors. eta vs tors. theta energy: -81.731 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1195.011162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.011162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.251505 (E_RNA) where: Base-Base interactions energy: -833.101 where: short stacking energy: -302.007 Base-Backbone interact. energy: -1.050 local terms energy: -368.100401 where: bonds (distance) C4'-P energy: -88.545 bonds (distance) P-C4' energy: -75.290 flat angles C4'-P-C4' energy: -75.891 flat angles P-C4'-P energy: -47.568 tors. eta vs tors. theta energy: -80.806 Dist. restrs. and SS energy: 7.240 (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: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1061.110004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.110004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.217701 (E_RNA) where: Base-Base interactions energy: -766.003 where: short stacking energy: -300.115 Base-Backbone interact. energy: -0.942 local terms energy: -303.272180 where: bonds (distance) C4'-P energy: -80.342 bonds (distance) P-C4' energy: -58.172 flat angles C4'-P-C4' energy: -78.312 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 9.108 (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: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -943.176747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.176747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.267852 (E_RNA) where: Base-Base interactions energy: -646.279 where: short stacking energy: -261.049 Base-Backbone interact. energy: -1.789 local terms energy: -318.199903 where: bonds (distance) C4'-P energy: -88.532 bonds (distance) P-C4' energy: -73.752 flat angles C4'-P-C4' energy: -75.315 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 23.091 (S_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: 244 Temperature: 0.900000 Total energy: -1637.393161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.393161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.542684 (E_RNA) where: Base-Base interactions energy: -1166.725 where: short stacking energy: -449.007 Base-Backbone interact. energy: 4.606 local terms energy: -478.423740 where: bonds (distance) C4'-P energy: -90.134 bonds (distance) P-C4' energy: -88.261 flat angles C4'-P-C4' energy: -105.064 flat angles P-C4'-P energy: -67.090 tors. eta vs tors. theta energy: -127.876 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1581.193044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.193044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.556342 (E_RNA) where: Base-Base interactions energy: -1130.989 where: short stacking energy: -434.206 Base-Backbone interact. energy: -0.326 local terms energy: -451.241338 where: bonds (distance) C4'-P energy: -77.410 bonds (distance) P-C4' energy: -89.299 flat angles C4'-P-C4' energy: -101.537 flat angles P-C4'-P energy: -61.358 tors. eta vs tors. theta energy: -121.637 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1442.343861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.343861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.662657 (E_RNA) where: Base-Base interactions energy: -1009.600 where: short stacking energy: -410.257 Base-Backbone interact. energy: -0.965 local terms energy: -433.097247 where: bonds (distance) C4'-P energy: -85.640 bonds (distance) P-C4' energy: -85.570 flat angles C4'-P-C4' energy: -92.594 flat angles P-C4'-P energy: -60.586 tors. eta vs tors. theta energy: -108.707 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1524.739714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.739714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.132886 (E_RNA) where: Base-Base interactions energy: -1073.304 where: short stacking energy: -406.993 Base-Backbone interact. energy: -2.647 local terms energy: -452.182326 where: bonds (distance) C4'-P energy: -89.256 bonds (distance) P-C4' energy: -84.268 flat angles C4'-P-C4' energy: -101.287 flat angles P-C4'-P energy: -63.846 tors. eta vs tors. theta energy: -113.524 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: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1405.011575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.011575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.762898 (E_RNA) where: Base-Base interactions energy: -983.637 where: short stacking energy: -392.866 Base-Backbone interact. energy: -0.422 local terms energy: -421.703892 where: bonds (distance) C4'-P energy: -77.235 bonds (distance) P-C4' energy: -90.301 flat angles C4'-P-C4' energy: -93.730 flat angles P-C4'-P energy: -56.767 tors. eta vs tors. theta energy: -103.672 Dist. restrs. and SS energy: 0.751 (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: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1297.550583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.550583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.775926 (E_RNA) where: Base-Base interactions energy: -924.646 where: short stacking energy: -357.777 Base-Backbone interact. energy: -1.864 local terms energy: -378.266043 where: bonds (distance) C4'-P energy: -73.523 bonds (distance) P-C4' energy: -84.628 flat angles C4'-P-C4' energy: -84.962 flat angles P-C4'-P energy: -47.704 tors. eta vs tors. theta energy: -87.448 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1288.338889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.338889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.050532 (E_RNA) where: Base-Base interactions energy: -888.914 where: short stacking energy: -348.291 Base-Backbone interact. energy: -0.964 local terms energy: -400.172489 where: bonds (distance) C4'-P energy: -90.338 bonds (distance) P-C4' energy: -66.450 flat angles C4'-P-C4' energy: -92.571 flat angles P-C4'-P energy: -55.552 tors. eta vs tors. theta energy: -95.262 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: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1205.052247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.052247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.976692 (E_RNA) where: Base-Base interactions energy: -848.823 where: short stacking energy: -342.359 Base-Backbone interact. energy: -4.470 local terms energy: -357.683663 where: bonds (distance) C4'-P energy: -71.855 bonds (distance) P-C4' energy: -70.462 flat angles C4'-P-C4' energy: -85.103 flat angles P-C4'-P energy: -49.155 tors. eta vs tors. theta energy: -81.108 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: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1084.321864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.321864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.382033 (E_RNA) where: Base-Base interactions energy: -763.672 where: short stacking energy: -276.447 Base-Backbone interact. energy: -0.974 local terms energy: -326.736257 where: bonds (distance) C4'-P energy: -75.535 bonds (distance) P-C4' energy: -76.914 flat angles C4'-P-C4' energy: -73.639 flat angles P-C4'-P energy: -43.059 tors. eta vs tors. theta energy: -57.589 Dist. restrs. and SS energy: 7.060 (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: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -891.002290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.002290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.108242 (E_RNA) where: Base-Base interactions energy: -613.629 where: short stacking energy: -249.038 Base-Backbone interact. energy: -1.204 local terms energy: -295.275087 where: bonds (distance) C4'-P energy: -63.090 bonds (distance) P-C4' energy: -76.593 flat angles C4'-P-C4' energy: -70.103 flat angles P-C4'-P energy: -49.671 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 19.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1647.562161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.562161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.464317 (E_RNA) where: Base-Base interactions energy: -1186.975 where: short stacking energy: -450.357 Base-Backbone interact. energy: 0.983 local terms energy: -466.472691 where: bonds (distance) C4'-P energy: -88.896 bonds (distance) P-C4' energy: -79.295 flat angles C4'-P-C4' energy: -107.542 flat angles P-C4'-P energy: -69.471 tors. eta vs tors. theta energy: -121.269 Dist. restrs. and SS energy: 4.902 (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: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1616.289888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.289888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.730809 (E_RNA) where: Base-Base interactions energy: -1167.204 where: short stacking energy: -442.721 Base-Backbone interact. energy: 1.483 local terms energy: -451.009623 where: bonds (distance) C4'-P energy: -87.221 bonds (distance) P-C4' energy: -81.133 flat angles C4'-P-C4' energy: -102.541 flat angles P-C4'-P energy: -76.005 tors. eta vs tors. theta energy: -104.109 Dist. restrs. and SS energy: 0.441 (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: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1490.288621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.288621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.071309 (E_RNA) where: Base-Base interactions energy: -1046.115 where: short stacking energy: -427.726 Base-Backbone interact. energy: -0.640 local terms energy: -444.315651 where: bonds (distance) C4'-P energy: -85.582 bonds (distance) P-C4' energy: -87.779 flat angles C4'-P-C4' energy: -93.621 flat angles P-C4'-P energy: -64.188 tors. eta vs tors. theta energy: -113.145 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1435.417105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.417105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.948700 (E_RNA) where: Base-Base interactions energy: -1022.941 where: short stacking energy: -416.597 Base-Backbone interact. energy: 1.259 local terms energy: -415.267471 where: bonds (distance) C4'-P energy: -87.118 bonds (distance) P-C4' energy: -78.409 flat angles C4'-P-C4' energy: -94.878 flat angles P-C4'-P energy: -52.404 tors. eta vs tors. theta energy: -102.458 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1437.897314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.897314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.547972 (E_RNA) where: Base-Base interactions energy: -996.973 where: short stacking energy: -407.011 Base-Backbone interact. energy: 5.877 local terms energy: -448.451490 where: bonds (distance) C4'-P energy: -84.634 bonds (distance) P-C4' energy: -77.592 flat angles C4'-P-C4' energy: -101.407 flat angles P-C4'-P energy: -70.986 tors. eta vs tors. theta energy: -113.832 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: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1316.578320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.578320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.494011 (E_RNA) where: Base-Base interactions energy: -921.363 where: short stacking energy: -370.670 Base-Backbone interact. energy: 1.255 local terms energy: -399.385902 where: bonds (distance) C4'-P energy: -77.860 bonds (distance) P-C4' energy: -75.638 flat angles C4'-P-C4' energy: -90.141 flat angles P-C4'-P energy: -52.161 tors. eta vs tors. theta energy: -103.586 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1245.962464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.962464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.795253 (E_RNA) where: Base-Base interactions energy: -882.937 where: short stacking energy: -322.985 Base-Backbone interact. energy: -0.346 local terms energy: -363.512035 where: bonds (distance) C4'-P energy: -75.980 bonds (distance) P-C4' energy: -62.675 flat angles C4'-P-C4' energy: -81.212 flat angles P-C4'-P energy: -60.395 tors. eta vs tors. theta energy: -83.249 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: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1192.320390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.320390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.558411 (E_RNA) where: Base-Base interactions energy: -833.752 where: short stacking energy: -308.805 Base-Backbone interact. energy: -1.139 local terms energy: -364.667158 where: bonds (distance) C4'-P energy: -75.846 bonds (distance) P-C4' energy: -82.460 flat angles C4'-P-C4' energy: -78.768 flat angles P-C4'-P energy: -41.123 tors. eta vs tors. theta energy: -86.470 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1119.467522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.467522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.895440 (E_RNA) where: Base-Base interactions energy: -767.056 where: short stacking energy: -305.634 Base-Backbone interact. energy: -1.072 local terms energy: -360.767323 where: bonds (distance) C4'-P energy: -82.597 bonds (distance) P-C4' energy: -81.215 flat angles C4'-P-C4' energy: -72.495 flat angles P-C4'-P energy: -45.709 tors. eta vs tors. theta energy: -78.751 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: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -898.734898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.734898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.616024 (E_RNA) where: Base-Base interactions energy: -617.288 where: short stacking energy: -246.284 Base-Backbone interact. energy: 4.446 local terms energy: -308.774513 where: bonds (distance) C4'-P energy: -80.159 bonds (distance) P-C4' energy: -74.988 flat angles C4'-P-C4' energy: -73.166 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 22.881 (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: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1633.668212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.668212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.979422 (E_RNA) where: Base-Base interactions energy: -1148.831 where: short stacking energy: -442.947 Base-Backbone interact. energy: 0.036 local terms energy: -489.183577 where: bonds (distance) C4'-P energy: -98.488 bonds (distance) P-C4' energy: -90.319 flat angles C4'-P-C4' energy: -110.859 flat angles P-C4'-P energy: -64.341 tors. eta vs tors. theta energy: -125.176 Dist. restrs. and SS energy: 4.311 (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: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1612.364877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.364877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.256232 (E_RNA) where: Base-Base interactions energy: -1123.631 where: short stacking energy: -425.026 Base-Backbone interact. energy: -2.170 local terms energy: -487.455507 where: bonds (distance) C4'-P energy: -96.408 bonds (distance) P-C4' energy: -97.401 flat angles C4'-P-C4' energy: -111.673 flat angles P-C4'-P energy: -66.666 tors. eta vs tors. theta energy: -115.308 Dist. restrs. and SS energy: 0.891 (S_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: 246 Temperature: 1.000000 Total energy: -1466.864637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.864637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.343814 (E_RNA) where: Base-Base interactions energy: -1019.771 where: short stacking energy: -385.385 Base-Backbone interact. energy: -3.967 local terms energy: -443.605329 where: bonds (distance) C4'-P energy: -95.274 bonds (distance) P-C4' energy: -90.655 flat angles C4'-P-C4' energy: -92.847 flat angles P-C4'-P energy: -63.351 tors. eta vs tors. theta energy: -101.478 Dist. restrs. and SS energy: 0.479 (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: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1435.145898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.145898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.558201 (E_RNA) where: Base-Base interactions energy: -1009.110 where: short stacking energy: -407.286 Base-Backbone interact. energy: -1.207 local terms energy: -426.240618 where: bonds (distance) C4'-P energy: -87.122 bonds (distance) P-C4' energy: -83.495 flat angles C4'-P-C4' energy: -106.709 flat angles P-C4'-P energy: -51.779 tors. eta vs tors. theta energy: -97.135 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: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1422.155780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.155780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.080643 (E_RNA) where: Base-Base interactions energy: -1003.136 where: short stacking energy: -388.721 Base-Backbone interact. energy: -3.950 local terms energy: -420.995496 where: bonds (distance) C4'-P energy: -80.302 bonds (distance) P-C4' energy: -87.248 flat angles C4'-P-C4' energy: -89.128 flat angles P-C4'-P energy: -51.505 tors. eta vs tors. theta energy: -112.812 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: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1312.928812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.928812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.889588 (E_RNA) where: Base-Base interactions energy: -951.529 where: short stacking energy: -388.594 Base-Backbone interact. energy: -2.197 local terms energy: -368.163876 where: bonds (distance) C4'-P energy: -66.205 bonds (distance) P-C4' energy: -69.162 flat angles C4'-P-C4' energy: -89.741 flat angles P-C4'-P energy: -61.453 tors. eta vs tors. theta energy: -81.603 Dist. restrs. and SS energy: 8.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1245.716035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.716035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.914304 (E_RNA) where: Base-Base interactions energy: -867.413 where: short stacking energy: -338.118 Base-Backbone interact. energy: -2.073 local terms energy: -377.428365 where: bonds (distance) C4'-P energy: -82.583 bonds (distance) P-C4' energy: -89.795 flat angles C4'-P-C4' energy: -80.817 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -78.308 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1168.323227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.323227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.332543 (E_RNA) where: Base-Base interactions energy: -806.537 where: short stacking energy: -308.109 Base-Backbone interact. energy: 2.718 local terms energy: -367.514010 where: bonds (distance) C4'-P energy: -78.888 bonds (distance) P-C4' energy: -91.592 flat angles C4'-P-C4' energy: -87.480 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -65.070 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1104.488691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.488691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.586564 (E_RNA) where: Base-Base interactions energy: -769.351 where: short stacking energy: -302.562 Base-Backbone interact. energy: -7.596 local terms energy: -337.639543 where: bonds (distance) C4'-P energy: -66.654 bonds (distance) P-C4' energy: -67.704 flat angles C4'-P-C4' energy: -73.988 flat angles P-C4'-P energy: -54.569 tors. eta vs tors. theta energy: -74.724 Dist. restrs. and SS energy: 10.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -887.840189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.840189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.582768 (E_RNA) where: Base-Base interactions energy: -606.524 where: short stacking energy: -233.336 Base-Backbone interact. energy: 0.572 local terms energy: -305.630088 where: bonds (distance) C4'-P energy: -68.070 bonds (distance) P-C4' energy: -71.801 flat angles C4'-P-C4' energy: -73.916 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 23.743 (S_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: 247 Temperature: 0.900000 Total energy: -1636.862976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.862976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.012117 (E_RNA) where: Base-Base interactions energy: -1174.403 where: short stacking energy: -449.830 Base-Backbone interact. energy: -3.660 local terms energy: -461.949536 where: bonds (distance) C4'-P energy: -83.849 bonds (distance) P-C4' energy: -93.280 flat angles C4'-P-C4' energy: -104.232 flat angles P-C4'-P energy: -65.681 tors. eta vs tors. theta energy: -114.908 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1584.940625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.940625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.639336 (E_RNA) where: Base-Base interactions energy: -1130.469 where: short stacking energy: -423.312 Base-Backbone interact. energy: 0.645 local terms energy: -455.815492 where: bonds (distance) C4'-P energy: -86.726 bonds (distance) P-C4' energy: -83.794 flat angles C4'-P-C4' energy: -108.103 flat angles P-C4'-P energy: -71.349 tors. eta vs tors. theta energy: -105.844 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1466.296510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.296510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.101844 (E_RNA) where: Base-Base interactions energy: -1020.038 where: short stacking energy: -408.430 Base-Backbone interact. energy: -1.765 local terms energy: -445.298277 where: bonds (distance) C4'-P energy: -77.819 bonds (distance) P-C4' energy: -100.094 flat angles C4'-P-C4' energy: -105.889 flat angles P-C4'-P energy: -62.826 tors. eta vs tors. theta energy: -98.670 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1437.105366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.105366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.208003 (E_RNA) where: Base-Base interactions energy: -1016.751 where: short stacking energy: -390.794 Base-Backbone interact. energy: -2.426 local terms energy: -424.030658 where: bonds (distance) C4'-P energy: -83.586 bonds (distance) P-C4' energy: -84.768 flat angles C4'-P-C4' energy: -85.273 flat angles P-C4'-P energy: -62.055 tors. eta vs tors. theta energy: -108.349 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1363.635715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.635715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.938475 (E_RNA) where: Base-Base interactions energy: -940.037 where: short stacking energy: -369.700 Base-Backbone interact. energy: -1.378 local terms energy: -423.523401 where: bonds (distance) C4'-P energy: -86.982 bonds (distance) P-C4' energy: -87.055 flat angles C4'-P-C4' energy: -97.631 flat angles P-C4'-P energy: -51.744 tors. eta vs tors. theta energy: -100.112 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1317.595374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.595374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.275233 (E_RNA) where: Base-Base interactions energy: -928.848 where: short stacking energy: -364.955 Base-Backbone interact. energy: 1.207 local terms energy: -393.634153 where: bonds (distance) C4'-P energy: -67.608 bonds (distance) P-C4' energy: -82.797 flat angles C4'-P-C4' energy: -83.572 flat angles P-C4'-P energy: -61.309 tors. eta vs tors. theta energy: -98.349 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: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1264.483010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.483010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.679835 (E_RNA) where: Base-Base interactions energy: -875.538 where: short stacking energy: -362.459 Base-Backbone interact. energy: -2.678 local terms energy: -387.463646 where: bonds (distance) C4'-P energy: -76.395 bonds (distance) P-C4' energy: -83.148 flat angles C4'-P-C4' energy: -87.292 flat angles P-C4'-P energy: -47.950 tors. eta vs tors. theta energy: -92.678 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1154.313608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.313608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.464550 (E_RNA) where: Base-Base interactions energy: -798.713 where: short stacking energy: -306.955 Base-Backbone interact. energy: -1.494 local terms energy: -359.256942 where: bonds (distance) C4'-P energy: -68.712 bonds (distance) P-C4' energy: -73.051 flat angles C4'-P-C4' energy: -85.316 flat angles P-C4'-P energy: -62.001 tors. eta vs tors. theta energy: -70.177 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1142.035848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.035848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.179592 (E_RNA) where: Base-Base interactions energy: -800.198 where: short stacking energy: -298.337 Base-Backbone interact. energy: -1.063 local terms energy: -348.918619 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -68.049 flat angles C4'-P-C4' energy: -90.741 flat angles P-C4'-P energy: -56.384 tors. eta vs tors. theta energy: -75.973 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -875.520132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.520132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.530841 (E_RNA) where: Base-Base interactions energy: -587.391 where: short stacking energy: -234.402 Base-Backbone interact. energy: -3.835 local terms energy: -306.304716 where: bonds (distance) C4'-P energy: -68.895 bonds (distance) P-C4' energy: -71.627 flat angles C4'-P-C4' energy: -77.513 flat angles P-C4'-P energy: -47.561 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 22.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1642.943803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.943803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.522668 (E_RNA) where: Base-Base interactions energy: -1165.849 where: short stacking energy: -450.127 Base-Backbone interact. energy: -2.279 local terms energy: -478.394416 where: bonds (distance) C4'-P energy: -85.529 bonds (distance) P-C4' energy: -95.172 flat angles C4'-P-C4' energy: -112.105 flat angles P-C4'-P energy: -68.126 tors. eta vs tors. theta energy: -117.462 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1577.135344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.135344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.565709 (E_RNA) where: Base-Base interactions energy: -1119.934 where: short stacking energy: -415.982 Base-Backbone interact. energy: -4.578 local terms energy: -453.053710 where: bonds (distance) C4'-P energy: -79.635 bonds (distance) P-C4' energy: -97.699 flat angles C4'-P-C4' energy: -103.184 flat angles P-C4'-P energy: -61.609 tors. eta vs tors. theta energy: -110.927 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1476.048349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.048349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.711789 (E_RNA) where: Base-Base interactions energy: -1031.044 where: short stacking energy: -406.794 Base-Backbone interact. energy: -0.875 local terms energy: -450.792426 where: bonds (distance) C4'-P energy: -94.574 bonds (distance) P-C4' energy: -90.367 flat angles C4'-P-C4' energy: -94.784 flat angles P-C4'-P energy: -54.557 tors. eta vs tors. theta energy: -116.510 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: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1409.338092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.338092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.270997 (E_RNA) where: Base-Base interactions energy: -1011.678 where: short stacking energy: -379.743 Base-Backbone interact. energy: 1.476 local terms energy: -400.068384 where: bonds (distance) C4'-P energy: -75.814 bonds (distance) P-C4' energy: -82.457 flat angles C4'-P-C4' energy: -97.394 flat angles P-C4'-P energy: -54.447 tors. eta vs tors. theta energy: -89.957 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1388.151960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.151960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.066304 (E_RNA) where: Base-Base interactions energy: -977.279 where: short stacking energy: -377.714 Base-Backbone interact. energy: -0.580 local terms energy: -411.206966 where: bonds (distance) C4'-P energy: -78.450 bonds (distance) P-C4' energy: -81.162 flat angles C4'-P-C4' energy: -93.648 flat angles P-C4'-P energy: -66.833 tors. eta vs tors. theta energy: -91.114 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1309.505707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.505707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.054901 (E_RNA) where: Base-Base interactions energy: -879.221 where: short stacking energy: -327.866 Base-Backbone interact. energy: -0.880 local terms energy: -432.953814 where: bonds (distance) C4'-P energy: -86.708 bonds (distance) P-C4' energy: -96.974 flat angles C4'-P-C4' energy: -92.011 flat angles P-C4'-P energy: -60.257 tors. eta vs tors. theta energy: -97.005 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1287.187618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.187618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.232683 (E_RNA) where: Base-Base interactions energy: -898.003 where: short stacking energy: -344.119 Base-Backbone interact. energy: 0.940 local terms energy: -392.169131 where: bonds (distance) C4'-P energy: -80.999 bonds (distance) P-C4' energy: -75.286 flat angles C4'-P-C4' energy: -83.919 flat angles P-C4'-P energy: -58.693 tors. eta vs tors. theta energy: -93.273 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: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1181.411224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.411224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.097542 (E_RNA) where: Base-Base interactions energy: -811.206 where: short stacking energy: -315.218 Base-Backbone interact. energy: -4.842 local terms energy: -371.049181 where: bonds (distance) C4'-P energy: -60.357 bonds (distance) P-C4' energy: -90.289 flat angles C4'-P-C4' energy: -91.337 flat angles P-C4'-P energy: -51.245 tors. eta vs tors. theta energy: -77.822 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1111.770200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.770200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.531581 (E_RNA) where: Base-Base interactions energy: -789.907 where: short stacking energy: -324.794 Base-Backbone interact. energy: 3.292 local terms energy: -334.916294 where: bonds (distance) C4'-P energy: -66.001 bonds (distance) P-C4' energy: -66.350 flat angles C4'-P-C4' energy: -79.964 flat angles P-C4'-P energy: -56.225 tors. eta vs tors. theta energy: -66.376 Dist. restrs. and SS energy: 9.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -941.965296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.965296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.827255 (E_RNA) where: Base-Base interactions energy: -633.123 where: short stacking energy: -273.029 Base-Backbone interact. energy: -0.638 local terms energy: -318.065672 where: bonds (distance) C4'-P energy: -67.819 bonds (distance) P-C4' energy: -77.261 flat angles C4'-P-C4' energy: -71.192 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -67.690 Dist. restrs. and SS energy: 9.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1636.336240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.336240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.001510 (E_RNA) where: Base-Base interactions energy: -1143.063 where: short stacking energy: -427.710 Base-Backbone interact. energy: -4.090 local terms energy: -492.848092 where: bonds (distance) C4'-P energy: -91.034 bonds (distance) P-C4' energy: -98.739 flat angles C4'-P-C4' energy: -104.183 flat angles P-C4'-P energy: -75.397 tors. eta vs tors. theta energy: -123.496 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1586.405711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.405711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.371646 (E_RNA) where: Base-Base interactions energy: -1135.380 where: short stacking energy: -459.907 Base-Backbone interact. energy: -1.345 local terms energy: -450.645936 where: bonds (distance) C4'-P energy: -73.571 bonds (distance) P-C4' energy: -86.671 flat angles C4'-P-C4' energy: -98.908 flat angles P-C4'-P energy: -56.497 tors. eta vs tors. theta energy: -135.000 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1523.973582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.973582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.495098 (E_RNA) where: Base-Base interactions energy: -1077.900 where: short stacking energy: -448.770 Base-Backbone interact. energy: -0.266 local terms energy: -450.328234 where: bonds (distance) C4'-P energy: -79.844 bonds (distance) P-C4' energy: -76.317 flat angles C4'-P-C4' energy: -102.660 flat angles P-C4'-P energy: -67.305 tors. eta vs tors. theta energy: -124.201 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: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1419.690038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.690038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.502309 (E_RNA) where: Base-Base interactions energy: -1013.175 where: short stacking energy: -392.718 Base-Backbone interact. energy: -1.305 local terms energy: -406.021802 where: bonds (distance) C4'-P energy: -63.908 bonds (distance) P-C4' energy: -86.985 flat angles C4'-P-C4' energy: -93.280 flat angles P-C4'-P energy: -61.221 tors. eta vs tors. theta energy: -100.628 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1377.148283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.148283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.899620 (E_RNA) where: Base-Base interactions energy: -983.489 where: short stacking energy: -363.287 Base-Backbone interact. energy: -2.475 local terms energy: -391.935454 where: bonds (distance) C4'-P energy: -77.128 bonds (distance) P-C4' energy: -81.014 flat angles C4'-P-C4' energy: -98.078 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -94.797 Dist. restrs. and SS energy: 0.751 (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: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1307.249127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.249127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.331073 (E_RNA) where: Base-Base interactions energy: -905.655 where: short stacking energy: -337.649 Base-Backbone interact. energy: -2.624 local terms energy: -404.052296 where: bonds (distance) C4'-P energy: -76.480 bonds (distance) P-C4' energy: -84.236 flat angles C4'-P-C4' energy: -96.472 flat angles P-C4'-P energy: -56.732 tors. eta vs tors. theta energy: -90.133 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1285.546611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.546611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.752318 (E_RNA) where: Base-Base interactions energy: -887.095 where: short stacking energy: -334.261 Base-Backbone interact. energy: -3.176 local terms energy: -396.480510 where: bonds (distance) C4'-P energy: -75.944 bonds (distance) P-C4' energy: -82.111 flat angles C4'-P-C4' energy: -93.519 flat angles P-C4'-P energy: -53.848 tors. eta vs tors. theta energy: -91.059 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1170.515220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.515220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.671105 (E_RNA) where: Base-Base interactions energy: -836.240 where: short stacking energy: -312.772 Base-Backbone interact. energy: -1.288 local terms energy: -338.142609 where: bonds (distance) C4'-P energy: -70.335 bonds (distance) P-C4' energy: -78.349 flat angles C4'-P-C4' energy: -74.609 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -74.838 Dist. restrs. and SS energy: 5.156 (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: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1076.559658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.559658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.061353 (E_RNA) where: Base-Base interactions energy: -752.066 where: short stacking energy: -304.319 Base-Backbone interact. energy: 2.359 local terms energy: -333.354175 where: bonds (distance) C4'-P energy: -67.053 bonds (distance) P-C4' energy: -86.624 flat angles C4'-P-C4' energy: -82.456 flat angles P-C4'-P energy: -46.754 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -948.811885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.811885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.712886 (E_RNA) where: Base-Base interactions energy: -633.826 where: short stacking energy: -263.785 Base-Backbone interact. energy: 3.903 local terms energy: -329.790295 where: bonds (distance) C4'-P energy: -69.980 bonds (distance) P-C4' energy: -78.195 flat angles C4'-P-C4' energy: -80.530 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -57.772 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: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1656.515309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.515309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.816484 (E_RNA) where: Base-Base interactions energy: -1203.437 where: short stacking energy: -435.194 Base-Backbone interact. energy: -1.566 local terms energy: -456.813342 where: bonds (distance) C4'-P energy: -92.101 bonds (distance) P-C4' energy: -76.037 flat angles C4'-P-C4' energy: -89.067 flat angles P-C4'-P energy: -77.275 tors. eta vs tors. theta energy: -122.332 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: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1578.316467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.316467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.925461 (E_RNA) where: Base-Base interactions energy: -1128.316 where: short stacking energy: -440.531 Base-Backbone interact. energy: -2.765 local terms energy: -447.844119 where: bonds (distance) C4'-P energy: -80.489 bonds (distance) P-C4' energy: -89.855 flat angles C4'-P-C4' energy: -99.580 flat angles P-C4'-P energy: -54.062 tors. eta vs tors. theta energy: -123.858 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1512.335658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.335658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.403322 (E_RNA) where: Base-Base interactions energy: -1077.207 where: short stacking energy: -421.740 Base-Backbone interact. energy: -1.059 local terms energy: -437.137051 where: bonds (distance) C4'-P energy: -87.850 bonds (distance) P-C4' energy: -83.313 flat angles C4'-P-C4' energy: -97.467 flat angles P-C4'-P energy: -54.747 tors. eta vs tors. theta energy: -113.760 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1432.002690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.002690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.466302 (E_RNA) where: Base-Base interactions energy: -981.646 where: short stacking energy: -406.421 Base-Backbone interact. energy: -0.684 local terms energy: -451.135680 where: bonds (distance) C4'-P energy: -73.791 bonds (distance) P-C4' energy: -98.620 flat angles C4'-P-C4' energy: -106.728 flat angles P-C4'-P energy: -60.179 tors. eta vs tors. theta energy: -111.819 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1383.612802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.612802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.705254 (E_RNA) where: Base-Base interactions energy: -985.421 where: short stacking energy: -368.415 Base-Backbone interact. energy: 0.697 local terms energy: -399.981533 where: bonds (distance) C4'-P energy: -78.108 bonds (distance) P-C4' energy: -80.123 flat angles C4'-P-C4' energy: -94.210 flat angles P-C4'-P energy: -53.561 tors. eta vs tors. theta energy: -93.980 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1277.511769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.511769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.361431 (E_RNA) where: Base-Base interactions energy: -904.031 where: short stacking energy: -358.869 Base-Backbone interact. energy: -0.501 local terms energy: -376.829375 where: bonds (distance) C4'-P energy: -74.300 bonds (distance) P-C4' energy: -75.791 flat angles C4'-P-C4' energy: -85.052 flat angles P-C4'-P energy: -59.597 tors. eta vs tors. theta energy: -82.089 Dist. restrs. and SS energy: 3.850 (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: 250 Temperature: 1.200000 Total energy: -1290.322871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.322871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.998061 (E_RNA) where: Base-Base interactions energy: -890.039 where: short stacking energy: -345.086 Base-Backbone interact. energy: -3.257 local terms energy: -398.702348 where: bonds (distance) C4'-P energy: -81.433 bonds (distance) P-C4' energy: -82.419 flat angles C4'-P-C4' energy: -84.861 flat angles P-C4'-P energy: -64.228 tors. eta vs tors. theta energy: -85.761 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1191.721180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.721180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.798091 (E_RNA) where: Base-Base interactions energy: -809.670 where: short stacking energy: -312.604 Base-Backbone interact. energy: -0.788 local terms energy: -388.340129 where: bonds (distance) C4'-P energy: -84.173 bonds (distance) P-C4' energy: -96.137 flat angles C4'-P-C4' energy: -85.683 flat angles P-C4'-P energy: -46.366 tors. eta vs tors. theta energy: -75.981 Dist. restrs. and SS energy: 7.077 (S_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: 250 Temperature: 1.300000 Total energy: -1104.830715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.830715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.266621 (E_RNA) where: Base-Base interactions energy: -751.113 where: short stacking energy: -301.350 Base-Backbone interact. energy: 2.140 local terms energy: -362.293839 where: bonds (distance) C4'-P energy: -77.594 bonds (distance) P-C4' energy: -84.647 flat angles C4'-P-C4' energy: -80.977 flat angles P-C4'-P energy: -45.542 tors. eta vs tors. theta energy: -73.533 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: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -924.259689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.259689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.535593 (E_RNA) where: Base-Base interactions energy: -618.021 where: short stacking energy: -266.641 Base-Backbone interact. energy: -1.863 local terms energy: -325.651264 where: bonds (distance) C4'-P energy: -79.172 bonds (distance) P-C4' energy: -65.364 flat angles C4'-P-C4' energy: -89.153 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 21.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1642.142442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.142442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.179548 (E_RNA) where: Base-Base interactions energy: -1188.194 where: short stacking energy: -459.693 Base-Backbone interact. energy: 2.440 local terms energy: -461.425700 where: bonds (distance) C4'-P energy: -79.118 bonds (distance) P-C4' energy: -89.537 flat angles C4'-P-C4' energy: -99.485 flat angles P-C4'-P energy: -72.446 tors. eta vs tors. theta energy: -120.840 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1541.782743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.782743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.506632 (E_RNA) where: Base-Base interactions energy: -1103.136 where: short stacking energy: -429.039 Base-Backbone interact. energy: -2.362 local terms energy: -443.009062 where: bonds (distance) C4'-P energy: -89.565 bonds (distance) P-C4' energy: -85.645 flat angles C4'-P-C4' energy: -89.748 flat angles P-C4'-P energy: -62.079 tors. eta vs tors. theta energy: -115.972 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1508.261257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.261257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.152354 (E_RNA) where: Base-Base interactions energy: -1078.681 where: short stacking energy: -430.346 Base-Backbone interact. energy: -0.075 local terms energy: -430.397003 where: bonds (distance) C4'-P energy: -80.584 bonds (distance) P-C4' energy: -70.252 flat angles C4'-P-C4' energy: -96.049 flat angles P-C4'-P energy: -64.761 tors. eta vs tors. theta energy: -118.751 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1419.888117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.888117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.797471 (E_RNA) where: Base-Base interactions energy: -1017.000 where: short stacking energy: -414.082 Base-Backbone interact. energy: -0.958 local terms energy: -402.840204 where: bonds (distance) C4'-P energy: -65.720 bonds (distance) P-C4' energy: -75.271 flat angles C4'-P-C4' energy: -94.548 flat angles P-C4'-P energy: -59.566 tors. eta vs tors. theta energy: -107.735 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1387.374766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.374766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.637503 (E_RNA) where: Base-Base interactions energy: -989.762 where: short stacking energy: -380.305 Base-Backbone interact. energy: -2.936 local terms energy: -395.938753 where: bonds (distance) C4'-P energy: -77.881 bonds (distance) P-C4' energy: -87.536 flat angles C4'-P-C4' energy: -85.416 flat angles P-C4'-P energy: -47.941 tors. eta vs tors. theta energy: -97.164 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: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1271.923338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.923338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.750729 (E_RNA) where: Base-Base interactions energy: -906.607 where: short stacking energy: -356.448 Base-Backbone interact. energy: -0.632 local terms energy: -374.510898 where: bonds (distance) C4'-P energy: -74.774 bonds (distance) P-C4' energy: -83.456 flat angles C4'-P-C4' energy: -85.318 flat angles P-C4'-P energy: -46.661 tors. eta vs tors. theta energy: -84.302 Dist. restrs. and SS energy: 9.827 (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: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1245.385081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.385081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.087944 (E_RNA) where: Base-Base interactions energy: -875.627 where: short stacking energy: -329.423 Base-Backbone interact. energy: -2.520 local terms energy: -368.941218 where: bonds (distance) C4'-P energy: -72.852 bonds (distance) P-C4' energy: -92.954 flat angles C4'-P-C4' energy: -82.749 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -86.039 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: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1199.021674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.021674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.811100 (E_RNA) where: Base-Base interactions energy: -869.837 where: short stacking energy: -335.405 Base-Backbone interact. energy: 5.586 local terms energy: -341.560401 where: bonds (distance) C4'-P energy: -67.469 bonds (distance) P-C4' energy: -75.347 flat angles C4'-P-C4' energy: -76.595 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -84.314 Dist. restrs. and SS energy: 6.789 (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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1100.323369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.323369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.672337 (E_RNA) where: Base-Base interactions energy: -765.499 where: short stacking energy: -292.887 Base-Backbone interact. energy: -0.579 local terms energy: -345.594246 where: bonds (distance) C4'-P energy: -73.937 bonds (distance) P-C4' energy: -79.462 flat angles C4'-P-C4' energy: -87.770 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -68.209 Dist. restrs. and SS energy: 11.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -920.406629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.406629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.907822 (E_RNA) where: Base-Base interactions energy: -641.761 where: short stacking energy: -264.950 Base-Backbone interact. energy: -1.286 local terms energy: -302.860523 where: bonds (distance) C4'-P energy: -60.760 bonds (distance) P-C4' energy: -68.762 flat angles C4'-P-C4' energy: -71.917 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -61.519 Dist. restrs. and SS energy: 25.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1649.000707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.000707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.504682 (E_RNA) where: Base-Base interactions energy: -1198.764 where: short stacking energy: -439.630 Base-Backbone interact. energy: -1.792 local terms energy: -451.948886 where: bonds (distance) C4'-P energy: -82.245 bonds (distance) P-C4' energy: -87.773 flat angles C4'-P-C4' energy: -101.983 flat angles P-C4'-P energy: -60.927 tors. eta vs tors. theta energy: -119.021 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: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1567.800882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.800882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.148788 (E_RNA) where: Base-Base interactions energy: -1109.117 where: short stacking energy: -413.817 Base-Backbone interact. energy: -3.896 local terms energy: -458.134913 where: bonds (distance) C4'-P energy: -99.063 bonds (distance) P-C4' energy: -93.561 flat angles C4'-P-C4' energy: -101.317 flat angles P-C4'-P energy: -53.939 tors. eta vs tors. theta energy: -110.254 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1530.317410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.317410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.778102 (E_RNA) where: Base-Base interactions energy: -1072.751 where: short stacking energy: -433.554 Base-Backbone interact. energy: 2.447 local terms energy: -460.473935 where: bonds (distance) C4'-P energy: -88.723 bonds (distance) P-C4' energy: -93.428 flat angles C4'-P-C4' energy: -101.829 flat angles P-C4'-P energy: -49.297 tors. eta vs tors. theta energy: -127.197 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1422.505562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.505562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.203761 (E_RNA) where: Base-Base interactions energy: -983.110 where: short stacking energy: -387.865 Base-Backbone interact. energy: -3.631 local terms energy: -436.462792 where: bonds (distance) C4'-P energy: -98.938 bonds (distance) P-C4' energy: -86.002 flat angles C4'-P-C4' energy: -100.165 flat angles P-C4'-P energy: -56.201 tors. eta vs tors. theta energy: -95.156 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1378.359226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.359226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.877174 (E_RNA) where: Base-Base interactions energy: -975.320 where: short stacking energy: -361.850 Base-Backbone interact. energy: -1.974 local terms energy: -401.582899 where: bonds (distance) C4'-P energy: -85.112 bonds (distance) P-C4' energy: -80.008 flat angles C4'-P-C4' energy: -82.436 flat angles P-C4'-P energy: -62.094 tors. eta vs tors. theta energy: -91.934 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1253.347696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.347696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.387837 (E_RNA) where: Base-Base interactions energy: -864.508 where: short stacking energy: -363.601 Base-Backbone interact. energy: -1.219 local terms energy: -396.660827 where: bonds (distance) C4'-P energy: -81.512 bonds (distance) P-C4' energy: -78.261 flat angles C4'-P-C4' energy: -96.398 flat angles P-C4'-P energy: -46.801 tors. eta vs tors. theta energy: -93.688 Dist. restrs. and SS energy: 9.040 (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: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1262.885201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.885201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.420203 (E_RNA) where: Base-Base interactions energy: -915.898 where: short stacking energy: -353.225 Base-Backbone interact. energy: 3.910 local terms energy: -352.432137 where: bonds (distance) C4'-P energy: -62.186 bonds (distance) P-C4' energy: -82.904 flat angles C4'-P-C4' energy: -84.236 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -85.494 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1192.761473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.761473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.371196 (E_RNA) where: Base-Base interactions energy: -809.946 where: short stacking energy: -299.705 Base-Backbone interact. energy: -0.408 local terms energy: -391.016890 where: bonds (distance) C4'-P energy: -88.651 bonds (distance) P-C4' energy: -87.127 flat angles C4'-P-C4' energy: -94.384 flat angles P-C4'-P energy: -42.279 tors. eta vs tors. theta energy: -78.576 Dist. restrs. and SS energy: 8.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1112.809575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.809575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.765965 (E_RNA) where: Base-Base interactions energy: -778.280 where: short stacking energy: -310.042 Base-Backbone interact. energy: -1.765 local terms energy: -338.720538 where: bonds (distance) C4'-P energy: -67.566 bonds (distance) P-C4' energy: -68.725 flat angles C4'-P-C4' energy: -80.774 flat angles P-C4'-P energy: -46.006 tors. eta vs tors. theta energy: -75.650 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -884.240782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.240782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.408986 (E_RNA) where: Base-Base interactions energy: -621.338 where: short stacking energy: -239.535 Base-Backbone interact. energy: -1.484 local terms energy: -281.586399 where: bonds (distance) C4'-P energy: -60.118 bonds (distance) P-C4' energy: -73.219 flat angles C4'-P-C4' energy: -61.209 flat angles P-C4'-P energy: -48.836 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 20.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1658.246928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.246928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.782567 (E_RNA) where: Base-Base interactions energy: -1194.563 where: short stacking energy: -447.229 Base-Backbone interact. energy: -3.032 local terms energy: -466.187367 where: bonds (distance) C4'-P energy: -81.729 bonds (distance) P-C4' energy: -89.992 flat angles C4'-P-C4' energy: -101.009 flat angles P-C4'-P energy: -72.277 tors. eta vs tors. theta energy: -121.180 Dist. restrs. and SS energy: 5.536 (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: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1596.578307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.578307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.297032 (E_RNA) where: Base-Base interactions energy: -1132.089 where: short stacking energy: -423.583 Base-Backbone interact. energy: -3.830 local terms energy: -462.378595 where: bonds (distance) C4'-P energy: -101.342 bonds (distance) P-C4' energy: -88.384 flat angles C4'-P-C4' energy: -94.166 flat angles P-C4'-P energy: -66.260 tors. eta vs tors. theta energy: -112.227 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1522.420088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.420088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.067811 (E_RNA) where: Base-Base interactions energy: -1083.955 where: short stacking energy: -429.267 Base-Backbone interact. energy: 2.560 local terms energy: -442.673444 where: bonds (distance) C4'-P energy: -83.244 bonds (distance) P-C4' energy: -76.158 flat angles C4'-P-C4' energy: -101.242 flat angles P-C4'-P energy: -65.696 tors. eta vs tors. theta energy: -116.333 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: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1416.346721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.346721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.691641 (E_RNA) where: Base-Base interactions energy: -985.978 where: short stacking energy: -402.315 Base-Backbone interact. energy: -1.776 local terms energy: -429.937665 where: bonds (distance) C4'-P energy: -90.053 bonds (distance) P-C4' energy: -83.423 flat angles C4'-P-C4' energy: -94.781 flat angles P-C4'-P energy: -62.874 tors. eta vs tors. theta energy: -98.807 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1417.351128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.351128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.938659 (E_RNA) where: Base-Base interactions energy: -991.249 where: short stacking energy: -390.102 Base-Backbone interact. energy: -0.713 local terms energy: -426.976695 where: bonds (distance) C4'-P energy: -74.125 bonds (distance) P-C4' energy: -87.072 flat angles C4'-P-C4' energy: -100.425 flat angles P-C4'-P energy: -63.034 tors. eta vs tors. theta energy: -102.321 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: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1267.778637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.778637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.482690 (E_RNA) where: Base-Base interactions energy: -879.909 where: short stacking energy: -343.135 Base-Backbone interact. energy: 1.076 local terms energy: -394.649576 where: bonds (distance) C4'-P energy: -76.373 bonds (distance) P-C4' energy: -87.985 flat angles C4'-P-C4' energy: -84.369 flat angles P-C4'-P energy: -55.619 tors. eta vs tors. theta energy: -90.303 Dist. restrs. and SS energy: 5.704 (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: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1260.096720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.096720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.344571 (E_RNA) where: Base-Base interactions energy: -875.506 where: short stacking energy: -354.246 Base-Backbone interact. energy: -2.481 local terms energy: -384.356840 where: bonds (distance) C4'-P energy: -81.922 bonds (distance) P-C4' energy: -73.837 flat angles C4'-P-C4' energy: -80.499 flat angles P-C4'-P energy: -68.659 tors. eta vs tors. theta energy: -79.440 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1209.052619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.052619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.845792 (E_RNA) where: Base-Base interactions energy: -862.992 where: short stacking energy: -319.603 Base-Backbone interact. energy: 1.196 local terms energy: -353.049393 where: bonds (distance) C4'-P energy: -60.837 bonds (distance) P-C4' energy: -84.819 flat angles C4'-P-C4' energy: -85.272 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -89.611 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1068.624903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.624903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.132124 (E_RNA) where: Base-Base interactions energy: -736.685 where: short stacking energy: -300.269 Base-Backbone interact. energy: -1.256 local terms energy: -336.190728 where: bonds (distance) C4'-P energy: -77.211 bonds (distance) P-C4' energy: -78.227 flat angles C4'-P-C4' energy: -73.983 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -65.252 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: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1000.939633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.939633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.252558 (E_RNA) where: Base-Base interactions energy: -710.899 where: short stacking energy: -272.266 Base-Backbone interact. energy: 4.387 local terms energy: -300.741112 where: bonds (distance) C4'-P energy: -66.850 bonds (distance) P-C4' energy: -78.489 flat angles C4'-P-C4' energy: -55.156 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1660.856060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.856060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.034994 (E_RNA) where: Base-Base interactions energy: -1179.965 where: short stacking energy: -459.921 Base-Backbone interact. energy: -2.125 local terms energy: -483.945603 where: bonds (distance) C4'-P energy: -96.851 bonds (distance) P-C4' energy: -94.631 flat angles C4'-P-C4' energy: -103.361 flat angles P-C4'-P energy: -62.588 tors. eta vs tors. theta energy: -126.514 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: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1582.523979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.523979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.966951 (E_RNA) where: Base-Base interactions energy: -1145.415 where: short stacking energy: -431.015 Base-Backbone interact. energy: -2.567 local terms energy: -435.985487 where: bonds (distance) C4'-P energy: -85.833 bonds (distance) P-C4' energy: -87.108 flat angles C4'-P-C4' energy: -99.106 flat angles P-C4'-P energy: -48.634 tors. eta vs tors. theta energy: -115.303 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: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1553.426265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.426265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.604352 (E_RNA) where: Base-Base interactions energy: -1096.145 where: short stacking energy: -431.716 Base-Backbone interact. energy: -1.634 local terms energy: -456.826094 where: bonds (distance) C4'-P energy: -71.699 bonds (distance) P-C4' energy: -89.131 flat angles C4'-P-C4' energy: -106.359 flat angles P-C4'-P energy: -67.593 tors. eta vs tors. theta energy: -122.044 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1434.677353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.677353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.477924 (E_RNA) where: Base-Base interactions energy: -999.235 where: short stacking energy: -390.597 Base-Backbone interact. energy: -1.279 local terms energy: -434.964037 where: bonds (distance) C4'-P energy: -81.551 bonds (distance) P-C4' energy: -88.683 flat angles C4'-P-C4' energy: -98.931 flat angles P-C4'-P energy: -65.542 tors. eta vs tors. theta energy: -100.256 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1402.426588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.426588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.964112 (E_RNA) where: Base-Base interactions energy: -980.546 where: short stacking energy: -399.583 Base-Backbone interact. energy: -1.885 local terms energy: -421.533106 where: bonds (distance) C4'-P energy: -76.688 bonds (distance) P-C4' energy: -86.205 flat angles C4'-P-C4' energy: -102.026 flat angles P-C4'-P energy: -54.927 tors. eta vs tors. theta energy: -101.687 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1292.246616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.246616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.232548 (E_RNA) where: Base-Base interactions energy: -917.349 where: short stacking energy: -344.284 Base-Backbone interact. energy: -1.144 local terms energy: -381.739199 where: bonds (distance) C4'-P energy: -60.931 bonds (distance) P-C4' energy: -78.931 flat angles C4'-P-C4' energy: -89.811 flat angles P-C4'-P energy: -57.037 tors. eta vs tors. theta energy: -95.028 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1269.218246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.218246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.016086 (E_RNA) where: Base-Base interactions energy: -904.357 where: short stacking energy: -348.182 Base-Backbone interact. energy: -2.823 local terms energy: -363.835478 where: bonds (distance) C4'-P energy: -74.275 bonds (distance) P-C4' energy: -78.830 flat angles C4'-P-C4' energy: -78.041 flat angles P-C4'-P energy: -49.656 tors. eta vs tors. theta energy: -83.032 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: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1165.664610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.664610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.668815 (E_RNA) where: Base-Base interactions energy: -825.057 where: short stacking energy: -311.139 Base-Backbone interact. energy: 2.212 local terms energy: -353.823604 where: bonds (distance) C4'-P energy: -73.565 bonds (distance) P-C4' energy: -83.261 flat angles C4'-P-C4' energy: -81.208 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -78.399 Dist. restrs. and SS energy: 11.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1121.434491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.434491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.480230 (E_RNA) where: Base-Base interactions energy: -755.211 where: short stacking energy: -303.443 Base-Backbone interact. energy: -2.028 local terms energy: -373.240559 where: bonds (distance) C4'-P energy: -74.076 bonds (distance) P-C4' energy: -70.885 flat angles C4'-P-C4' energy: -87.347 flat angles P-C4'-P energy: -55.588 tors. eta vs tors. theta energy: -85.345 Dist. restrs. and SS energy: 9.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1015.340414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.340414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.490320 (E_RNA) where: Base-Base interactions energy: -731.164 where: short stacking energy: -283.521 Base-Backbone interact. energy: -1.077 local terms energy: -292.249623 where: bonds (distance) C4'-P energy: -66.136 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -64.354 flat angles P-C4'-P energy: -48.764 tors. eta vs tors. theta energy: -56.814 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1648.162735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.162735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.831533 (E_RNA) where: Base-Base interactions energy: -1146.008 where: short stacking energy: -444.120 Base-Backbone interact. energy: -3.191 local terms energy: -504.633041 where: bonds (distance) C4'-P energy: -106.611 bonds (distance) P-C4' energy: -97.291 flat angles C4'-P-C4' energy: -107.899 flat angles P-C4'-P energy: -76.945 tors. eta vs tors. theta energy: -115.887 Dist. restrs. and SS energy: 5.669 (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: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1592.293787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.293787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.136098 (E_RNA) where: Base-Base interactions energy: -1136.269 where: short stacking energy: -446.989 Base-Backbone interact. energy: -0.790 local terms energy: -457.077612 where: bonds (distance) C4'-P energy: -83.353 bonds (distance) P-C4' energy: -87.987 flat angles C4'-P-C4' energy: -97.572 flat angles P-C4'-P energy: -67.739 tors. eta vs tors. theta energy: -120.426 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1542.882889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.882889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.385613 (E_RNA) where: Base-Base interactions energy: -1109.996 where: short stacking energy: -430.487 Base-Backbone interact. energy: -2.683 local terms energy: -430.706287 where: bonds (distance) C4'-P energy: -79.161 bonds (distance) P-C4' energy: -79.326 flat angles C4'-P-C4' energy: -85.456 flat angles P-C4'-P energy: -69.117 tors. eta vs tors. theta energy: -117.646 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1374.011847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.011847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.769327 (E_RNA) where: Base-Base interactions energy: -964.922 where: short stacking energy: -362.174 Base-Backbone interact. energy: -2.534 local terms energy: -407.313083 where: bonds (distance) C4'-P energy: -77.537 bonds (distance) P-C4' energy: -85.901 flat angles C4'-P-C4' energy: -92.912 flat angles P-C4'-P energy: -61.514 tors. eta vs tors. theta energy: -89.449 Dist. restrs. and SS energy: 0.757 (S_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: 255 Temperature: 1.100000 Total energy: -1375.540758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.540758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.003037 (E_RNA) where: Base-Base interactions energy: -958.910 where: short stacking energy: -394.955 Base-Backbone interact. energy: -3.465 local terms energy: -415.627983 where: bonds (distance) C4'-P energy: -73.049 bonds (distance) P-C4' energy: -76.348 flat angles C4'-P-C4' energy: -95.180 flat angles P-C4'-P energy: -62.452 tors. eta vs tors. theta energy: -108.599 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1296.757231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.757231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.404807 (E_RNA) where: Base-Base interactions energy: -911.912 where: short stacking energy: -369.891 Base-Backbone interact. energy: 0.962 local terms energy: -387.455057 where: bonds (distance) C4'-P energy: -80.761 bonds (distance) P-C4' energy: -69.978 flat angles C4'-P-C4' energy: -91.169 flat angles P-C4'-P energy: -60.631 tors. eta vs tors. theta energy: -84.917 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: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1236.287608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.287608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.856939 (E_RNA) where: Base-Base interactions energy: -844.726 where: short stacking energy: -333.113 Base-Backbone interact. energy: -3.609 local terms energy: -397.521157 where: bonds (distance) C4'-P energy: -86.634 bonds (distance) P-C4' energy: -74.181 flat angles C4'-P-C4' energy: -109.197 flat angles P-C4'-P energy: -49.415 tors. eta vs tors. theta energy: -78.094 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: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1188.520672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.520672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.161275 (E_RNA) where: Base-Base interactions energy: -841.977 where: short stacking energy: -315.290 Base-Backbone interact. energy: -2.572 local terms energy: -353.611711 where: bonds (distance) C4'-P energy: -68.595 bonds (distance) P-C4' energy: -65.972 flat angles C4'-P-C4' energy: -91.455 flat angles P-C4'-P energy: -50.119 tors. eta vs tors. theta energy: -77.470 Dist. restrs. and SS energy: 9.641 (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: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1085.216496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.216496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.136612 (E_RNA) where: Base-Base interactions energy: -766.614 where: short stacking energy: -270.931 Base-Backbone interact. energy: -3.060 local terms energy: -317.463005 where: bonds (distance) C4'-P energy: -79.713 bonds (distance) P-C4' energy: -68.951 flat angles C4'-P-C4' energy: -72.574 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -61.008 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -995.263701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.263701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.110923 (E_RNA) where: Base-Base interactions energy: -704.070 where: short stacking energy: -283.316 Base-Backbone interact. energy: 9.294 local terms energy: -308.334721 where: bonds (distance) C4'-P energy: -65.378 bonds (distance) P-C4' energy: -67.516 flat angles C4'-P-C4' energy: -69.616 flat angles P-C4'-P energy: -53.344 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 7.847 (S_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: 256 Temperature: 0.900000 Total energy: -1645.993784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.993784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.034830 (E_RNA) where: Base-Base interactions energy: -1149.681 where: short stacking energy: -440.174 Base-Backbone interact. energy: -0.484 local terms energy: -499.869663 where: bonds (distance) C4'-P energy: -98.447 bonds (distance) P-C4' energy: -92.281 flat angles C4'-P-C4' energy: -112.857 flat angles P-C4'-P energy: -73.023 tors. eta vs tors. theta energy: -123.262 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: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1595.595509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.595509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.161523 (E_RNA) where: Base-Base interactions energy: -1138.004 where: short stacking energy: -454.325 Base-Backbone interact. energy: 1.141 local terms energy: -461.298962 where: bonds (distance) C4'-P energy: -84.155 bonds (distance) P-C4' energy: -82.071 flat angles C4'-P-C4' energy: -100.320 flat angles P-C4'-P energy: -72.158 tors. eta vs tors. theta energy: -122.595 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1524.041494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.041494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.196225 (E_RNA) where: Base-Base interactions energy: -1062.959 where: short stacking energy: -424.837 Base-Backbone interact. energy: -3.047 local terms energy: -459.190188 where: bonds (distance) C4'-P energy: -84.995 bonds (distance) P-C4' energy: -93.106 flat angles C4'-P-C4' energy: -99.905 flat angles P-C4'-P energy: -61.526 tors. eta vs tors. theta energy: -119.657 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1377.437231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.437231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.110364 (E_RNA) where: Base-Base interactions energy: -970.776 where: short stacking energy: -375.695 Base-Backbone interact. energy: -1.485 local terms energy: -406.849331 where: bonds (distance) C4'-P energy: -81.924 bonds (distance) P-C4' energy: -92.388 flat angles C4'-P-C4' energy: -87.745 flat angles P-C4'-P energy: -59.215 tors. eta vs tors. theta energy: -85.577 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1361.776876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.776876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.498139 (E_RNA) where: Base-Base interactions energy: -956.600 where: short stacking energy: -385.385 Base-Backbone interact. energy: 3.233 local terms energy: -409.130795 where: bonds (distance) C4'-P energy: -81.793 bonds (distance) P-C4' energy: -75.261 flat angles C4'-P-C4' energy: -102.249 flat angles P-C4'-P energy: -50.887 tors. eta vs tors. theta energy: -98.940 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: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1326.740795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.740795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.886315 (E_RNA) where: Base-Base interactions energy: -935.329 where: short stacking energy: -354.834 Base-Backbone interact. energy: -2.245 local terms energy: -391.312089 where: bonds (distance) C4'-P energy: -82.031 bonds (distance) P-C4' energy: -74.135 flat angles C4'-P-C4' energy: -95.823 flat angles P-C4'-P energy: -45.832 tors. eta vs tors. theta energy: -93.492 Dist. restrs. and SS energy: 2.146 (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: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1227.231366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.231366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.658254 (E_RNA) where: Base-Base interactions energy: -822.079 where: short stacking energy: -331.818 Base-Backbone interact. energy: -1.848 local terms energy: -407.730684 where: bonds (distance) C4'-P energy: -83.431 bonds (distance) P-C4' energy: -80.282 flat angles C4'-P-C4' energy: -81.038 flat angles P-C4'-P energy: -67.363 tors. eta vs tors. theta energy: -95.617 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1196.003933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.003933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.649456 (E_RNA) where: Base-Base interactions energy: -841.268 where: short stacking energy: -351.257 Base-Backbone interact. energy: -0.539 local terms energy: -364.843135 where: bonds (distance) C4'-P energy: -65.049 bonds (distance) P-C4' energy: -85.267 flat angles C4'-P-C4' energy: -77.263 flat angles P-C4'-P energy: -48.250 tors. eta vs tors. theta energy: -89.014 Dist. restrs. and SS energy: 10.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1137.307209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.307209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.593736 (E_RNA) where: Base-Base interactions energy: -749.817 where: short stacking energy: -297.274 Base-Backbone interact. energy: -2.851 local terms energy: -389.926006 where: bonds (distance) C4'-P energy: -94.562 bonds (distance) P-C4' energy: -83.813 flat angles C4'-P-C4' energy: -91.661 flat angles P-C4'-P energy: -48.313 tors. eta vs tors. theta energy: -71.577 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: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1047.307836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.307836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.071354 (E_RNA) where: Base-Base interactions energy: -739.458 where: short stacking energy: -280.761 Base-Backbone interact. energy: 0.915 local terms energy: -319.528111 where: bonds (distance) C4'-P energy: -67.524 bonds (distance) P-C4' energy: -56.450 flat angles C4'-P-C4' energy: -82.064 flat angles P-C4'-P energy: -43.020 tors. eta vs tors. theta energy: -70.469 Dist. restrs. and SS energy: 10.764 (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: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1641.316098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.316098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.084148 (E_RNA) where: Base-Base interactions energy: -1166.849 where: short stacking energy: -454.023 Base-Backbone interact. energy: -1.722 local terms energy: -477.513287 where: bonds (distance) C4'-P energy: -97.520 bonds (distance) P-C4' energy: -88.088 flat angles C4'-P-C4' energy: -98.225 flat angles P-C4'-P energy: -74.165 tors. eta vs tors. theta energy: -119.515 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1607.725365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.725365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.963067 (E_RNA) where: Base-Base interactions energy: -1133.416 where: short stacking energy: -419.668 Base-Backbone interact. energy: -2.332 local terms energy: -473.214552 where: bonds (distance) C4'-P energy: -97.339 bonds (distance) P-C4' energy: -97.454 flat angles C4'-P-C4' energy: -100.691 flat angles P-C4'-P energy: -67.128 tors. eta vs tors. theta energy: -110.602 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1538.366239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.366239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.512663 (E_RNA) where: Base-Base interactions energy: -1084.036 where: short stacking energy: -415.558 Base-Backbone interact. energy: -5.236 local terms energy: -450.240764 where: bonds (distance) C4'-P energy: -86.555 bonds (distance) P-C4' energy: -97.462 flat angles C4'-P-C4' energy: -95.289 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -122.409 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1407.350520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.350520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.160796 (E_RNA) where: Base-Base interactions energy: -985.592 where: short stacking energy: -391.265 Base-Backbone interact. energy: -2.267 local terms energy: -420.301850 where: bonds (distance) C4'-P energy: -75.614 bonds (distance) P-C4' energy: -89.621 flat angles C4'-P-C4' energy: -89.533 flat angles P-C4'-P energy: -66.880 tors. eta vs tors. theta energy: -98.653 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1379.380726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.380726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.444993 (E_RNA) where: Base-Base interactions energy: -959.899 where: short stacking energy: -381.663 Base-Backbone interact. energy: -2.434 local terms energy: -418.111965 where: bonds (distance) C4'-P energy: -80.926 bonds (distance) P-C4' energy: -97.462 flat angles C4'-P-C4' energy: -88.449 flat angles P-C4'-P energy: -50.334 tors. eta vs tors. theta energy: -100.942 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1327.201990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.201990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.322584 (E_RNA) where: Base-Base interactions energy: -945.201 where: short stacking energy: -376.687 Base-Backbone interact. energy: -1.746 local terms energy: -382.375304 where: bonds (distance) C4'-P energy: -87.811 bonds (distance) P-C4' energy: -62.423 flat angles C4'-P-C4' energy: -93.360 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -95.557 Dist. restrs. and SS energy: 2.121 (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: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1223.140379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.140379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.311267 (E_RNA) where: Base-Base interactions energy: -858.690 where: short stacking energy: -337.744 Base-Backbone interact. energy: -3.917 local terms energy: -369.703937 where: bonds (distance) C4'-P energy: -73.319 bonds (distance) P-C4' energy: -73.765 flat angles C4'-P-C4' energy: -81.123 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -88.535 Dist. restrs. and SS energy: 9.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1201.787922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.787922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.495619 (E_RNA) where: Base-Base interactions energy: -829.662 where: short stacking energy: -336.611 Base-Backbone interact. energy: 0.063 local terms energy: -379.896570 where: bonds (distance) C4'-P energy: -87.414 bonds (distance) P-C4' energy: -78.567 flat angles C4'-P-C4' energy: -83.158 flat angles P-C4'-P energy: -48.652 tors. eta vs tors. theta energy: -82.106 Dist. restrs. and SS energy: 7.708 (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: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1114.110765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.110765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.565674 (E_RNA) where: Base-Base interactions energy: -765.775 where: short stacking energy: -301.209 Base-Backbone interact. energy: -1.031 local terms energy: -354.758847 where: bonds (distance) C4'-P energy: -83.937 bonds (distance) P-C4' energy: -78.006 flat angles C4'-P-C4' energy: -79.936 flat angles P-C4'-P energy: -46.346 tors. eta vs tors. theta energy: -66.534 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: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1064.451263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.451263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.261155 (E_RNA) where: Base-Base interactions energy: -720.937 where: short stacking energy: -273.489 Base-Backbone interact. energy: -0.015 local terms energy: -351.309284 where: bonds (distance) C4'-P energy: -67.719 bonds (distance) P-C4' energy: -70.977 flat angles C4'-P-C4' energy: -69.390 flat angles P-C4'-P energy: -75.819 tors. eta vs tors. theta energy: -67.405 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1634.230387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.230387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.511534 (E_RNA) where: Base-Base interactions energy: -1156.290 where: short stacking energy: -449.978 Base-Backbone interact. energy: -2.147 local terms energy: -481.074254 where: bonds (distance) C4'-P energy: -83.711 bonds (distance) P-C4' energy: -92.241 flat angles C4'-P-C4' energy: -103.950 flat angles P-C4'-P energy: -74.482 tors. eta vs tors. theta energy: -126.690 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1554.397913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.397913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.447204 (E_RNA) where: Base-Base interactions energy: -1110.050 where: short stacking energy: -430.333 Base-Backbone interact. energy: -1.765 local terms energy: -444.632050 where: bonds (distance) C4'-P energy: -70.123 bonds (distance) P-C4' energy: -98.704 flat angles C4'-P-C4' energy: -102.558 flat angles P-C4'-P energy: -61.999 tors. eta vs tors. theta energy: -111.248 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: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1521.199802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.199802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.732691 (E_RNA) where: Base-Base interactions energy: -1068.509 where: short stacking energy: -409.995 Base-Backbone interact. energy: -3.644 local terms energy: -450.579154 where: bonds (distance) C4'-P energy: -86.920 bonds (distance) P-C4' energy: -95.044 flat angles C4'-P-C4' energy: -102.464 flat angles P-C4'-P energy: -59.189 tors. eta vs tors. theta energy: -106.963 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: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1392.403987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.403987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.842646 (E_RNA) where: Base-Base interactions energy: -968.580 where: short stacking energy: -379.599 Base-Backbone interact. energy: -1.161 local terms energy: -424.101848 where: bonds (distance) C4'-P energy: -90.017 bonds (distance) P-C4' energy: -86.981 flat angles C4'-P-C4' energy: -87.465 flat angles P-C4'-P energy: -64.802 tors. eta vs tors. theta energy: -94.837 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1367.104404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.104404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.112600 (E_RNA) where: Base-Base interactions energy: -943.575 where: short stacking energy: -376.861 Base-Backbone interact. energy: -2.886 local terms energy: -421.651143 where: bonds (distance) C4'-P energy: -91.162 bonds (distance) P-C4' energy: -84.219 flat angles C4'-P-C4' energy: -89.633 flat angles P-C4'-P energy: -60.211 tors. eta vs tors. theta energy: -96.427 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: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1339.617356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.617356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.934701 (E_RNA) where: Base-Base interactions energy: -930.164 where: short stacking energy: -351.646 Base-Backbone interact. energy: -5.434 local terms energy: -405.336420 where: bonds (distance) C4'-P energy: -71.229 bonds (distance) P-C4' energy: -87.718 flat angles C4'-P-C4' energy: -93.269 flat angles P-C4'-P energy: -55.640 tors. eta vs tors. theta energy: -97.480 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: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1221.146457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.146457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.530361 (E_RNA) where: Base-Base interactions energy: -890.780 where: short stacking energy: -319.869 Base-Backbone interact. energy: 1.300 local terms energy: -338.050290 where: bonds (distance) C4'-P energy: -59.445 bonds (distance) P-C4' energy: -92.706 flat angles C4'-P-C4' energy: -73.565 flat angles P-C4'-P energy: -48.711 tors. eta vs tors. theta energy: -63.623 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1168.534330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.534330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.013581 (E_RNA) where: Base-Base interactions energy: -829.593 where: short stacking energy: -327.650 Base-Backbone interact. energy: 0.471 local terms energy: -346.891591 where: bonds (distance) C4'-P energy: -73.120 bonds (distance) P-C4' energy: -78.901 flat angles C4'-P-C4' energy: -81.828 flat angles P-C4'-P energy: -50.307 tors. eta vs tors. theta energy: -62.736 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1085.877741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.877741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.300701 (E_RNA) where: Base-Base interactions energy: -750.847 where: short stacking energy: -288.853 Base-Backbone interact. energy: -2.844 local terms energy: -336.609687 where: bonds (distance) C4'-P energy: -77.049 bonds (distance) P-C4' energy: -63.953 flat angles C4'-P-C4' energy: -81.316 flat angles P-C4'-P energy: -52.211 tors. eta vs tors. theta energy: -62.081 Dist. restrs. and SS energy: 4.423 (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: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1008.463274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.463274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.014878 (E_RNA) where: Base-Base interactions energy: -691.880 where: short stacking energy: -276.399 Base-Backbone interact. energy: -0.865 local terms energy: -323.270608 where: bonds (distance) C4'-P energy: -69.093 bonds (distance) P-C4' energy: -79.105 flat angles C4'-P-C4' energy: -78.741 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -57.174 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1655.213375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.213375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.014640 (E_RNA) where: Base-Base interactions energy: -1172.382 where: short stacking energy: -458.757 Base-Backbone interact. energy: -2.096 local terms energy: -485.537040 where: bonds (distance) C4'-P energy: -84.886 bonds (distance) P-C4' energy: -98.587 flat angles C4'-P-C4' energy: -111.421 flat angles P-C4'-P energy: -72.228 tors. eta vs tors. theta energy: -118.415 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: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1556.563471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.563471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.075999 (E_RNA) where: Base-Base interactions energy: -1117.968 where: short stacking energy: -437.633 Base-Backbone interact. energy: 2.053 local terms energy: -441.161773 where: bonds (distance) C4'-P energy: -71.152 bonds (distance) P-C4' energy: -83.117 flat angles C4'-P-C4' energy: -101.594 flat angles P-C4'-P energy: -71.315 tors. eta vs tors. theta energy: -113.984 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1516.158779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.158779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.390542 (E_RNA) where: Base-Base interactions energy: -1081.221 where: short stacking energy: -414.826 Base-Backbone interact. energy: 1.399 local terms energy: -440.567858 where: bonds (distance) C4'-P energy: -91.347 bonds (distance) P-C4' energy: -87.799 flat angles C4'-P-C4' energy: -96.928 flat angles P-C4'-P energy: -55.242 tors. eta vs tors. theta energy: -109.251 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1390.636898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.636898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.943168 (E_RNA) where: Base-Base interactions energy: -978.770 where: short stacking energy: -393.755 Base-Backbone interact. energy: -3.349 local terms energy: -409.824062 where: bonds (distance) C4'-P energy: -86.162 bonds (distance) P-C4' energy: -72.038 flat angles C4'-P-C4' energy: -100.275 flat angles P-C4'-P energy: -54.079 tors. eta vs tors. theta energy: -97.271 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1365.073462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.073462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.525920 (E_RNA) where: Base-Base interactions energy: -955.717 where: short stacking energy: -385.110 Base-Backbone interact. energy: -0.544 local terms energy: -409.264906 where: bonds (distance) C4'-P energy: -76.615 bonds (distance) P-C4' energy: -86.931 flat angles C4'-P-C4' energy: -87.496 flat angles P-C4'-P energy: -53.100 tors. eta vs tors. theta energy: -105.122 Dist. restrs. and SS energy: 0.452 (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: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1328.157873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.157873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.453158 (E_RNA) where: Base-Base interactions energy: -919.222 where: short stacking energy: -347.732 Base-Backbone interact. energy: -2.849 local terms energy: -407.381801 where: bonds (distance) C4'-P energy: -89.205 bonds (distance) P-C4' energy: -92.602 flat angles C4'-P-C4' energy: -84.229 flat angles P-C4'-P energy: -49.808 tors. eta vs tors. theta energy: -91.537 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: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1233.793653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.793653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.291047 (E_RNA) where: Base-Base interactions energy: -873.092 where: short stacking energy: -344.934 Base-Backbone interact. energy: 4.132 local terms energy: -372.330304 where: bonds (distance) C4'-P energy: -77.383 bonds (distance) P-C4' energy: -60.852 flat angles C4'-P-C4' energy: -101.082 flat angles P-C4'-P energy: -48.444 tors. eta vs tors. theta energy: -84.570 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1174.396383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.396383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.327023 (E_RNA) where: Base-Base interactions energy: -829.568 where: short stacking energy: -320.908 Base-Backbone interact. energy: -2.731 local terms energy: -354.027471 where: bonds (distance) C4'-P energy: -71.272 bonds (distance) P-C4' energy: -75.990 flat angles C4'-P-C4' energy: -86.792 flat angles P-C4'-P energy: -51.335 tors. eta vs tors. theta energy: -68.639 Dist. restrs. and SS energy: 11.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1087.834698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.834698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.566405 (E_RNA) where: Base-Base interactions energy: -749.030 where: short stacking energy: -295.947 Base-Backbone interact. energy: 3.984 local terms energy: -347.520116 where: bonds (distance) C4'-P energy: -88.933 bonds (distance) P-C4' energy: -82.007 flat angles C4'-P-C4' energy: -69.570 flat angles P-C4'-P energy: -60.432 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1001.957764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.957764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.520419 (E_RNA) where: Base-Base interactions energy: -688.033 where: short stacking energy: -269.929 Base-Backbone interact. energy: -0.897 local terms energy: -323.590496 where: bonds (distance) C4'-P energy: -76.981 bonds (distance) P-C4' energy: -71.900 flat angles C4'-P-C4' energy: -78.503 flat angles P-C4'-P energy: -45.771 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 10.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1656.353452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.353452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.453227 (E_RNA) where: Base-Base interactions energy: -1173.379 where: short stacking energy: -448.560 Base-Backbone interact. energy: -1.077 local terms energy: -486.998116 where: bonds (distance) C4'-P energy: -91.037 bonds (distance) P-C4' energy: -99.648 flat angles C4'-P-C4' energy: -105.106 flat angles P-C4'-P energy: -68.678 tors. eta vs tors. theta energy: -122.529 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1557.312071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.312071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.012921 (E_RNA) where: Base-Base interactions energy: -1089.814 where: short stacking energy: -435.066 Base-Backbone interact. energy: -3.177 local terms energy: -465.021082 where: bonds (distance) C4'-P energy: -89.831 bonds (distance) P-C4' energy: -90.404 flat angles C4'-P-C4' energy: -99.511 flat angles P-C4'-P energy: -66.404 tors. eta vs tors. theta energy: -118.871 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1516.024418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.024418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.559433 (E_RNA) where: Base-Base interactions energy: -1063.652 where: short stacking energy: -405.854 Base-Backbone interact. energy: -5.195 local terms energy: -449.712065 where: bonds (distance) C4'-P energy: -90.018 bonds (distance) P-C4' energy: -92.620 flat angles C4'-P-C4' energy: -101.799 flat angles P-C4'-P energy: -56.494 tors. eta vs tors. theta energy: -108.781 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1416.405548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.405548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.436412 (E_RNA) where: Base-Base interactions energy: -971.221 where: short stacking energy: -377.316 Base-Backbone interact. energy: -0.851 local terms energy: -445.364485 where: bonds (distance) C4'-P energy: -92.623 bonds (distance) P-C4' energy: -80.050 flat angles C4'-P-C4' energy: -98.602 flat angles P-C4'-P energy: -67.140 tors. eta vs tors. theta energy: -106.949 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1356.689134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.689134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.479638 (E_RNA) where: Base-Base interactions energy: -939.029 where: short stacking energy: -381.166 Base-Backbone interact. energy: 0.173 local terms energy: -418.623002 where: bonds (distance) C4'-P energy: -82.764 bonds (distance) P-C4' energy: -95.400 flat angles C4'-P-C4' energy: -90.790 flat angles P-C4'-P energy: -55.970 tors. eta vs tors. theta energy: -93.699 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1318.467343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.467343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.815822 (E_RNA) where: Base-Base interactions energy: -901.126 where: short stacking energy: -368.502 Base-Backbone interact. energy: 0.346 local terms energy: -420.035864 where: bonds (distance) C4'-P energy: -82.983 bonds (distance) P-C4' energy: -81.697 flat angles C4'-P-C4' energy: -91.902 flat angles P-C4'-P energy: -62.188 tors. eta vs tors. theta energy: -101.266 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1222.943069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.943069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.412860 (E_RNA) where: Base-Base interactions energy: -849.532 where: short stacking energy: -335.655 Base-Backbone interact. energy: -2.562 local terms energy: -379.318818 where: bonds (distance) C4'-P energy: -73.797 bonds (distance) P-C4' energy: -83.712 flat angles C4'-P-C4' energy: -83.652 flat angles P-C4'-P energy: -57.213 tors. eta vs tors. theta energy: -80.944 Dist. restrs. and SS energy: 8.470 (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: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1156.833452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.833452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.515233 (E_RNA) where: Base-Base interactions energy: -803.702 where: short stacking energy: -334.285 Base-Backbone interact. energy: 0.160 local terms energy: -358.972514 where: bonds (distance) C4'-P energy: -72.686 bonds (distance) P-C4' energy: -85.598 flat angles C4'-P-C4' energy: -76.024 flat angles P-C4'-P energy: -51.746 tors. eta vs tors. theta energy: -72.918 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1086.207658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.207658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.801051 (E_RNA) where: Base-Base interactions energy: -791.497 where: short stacking energy: -307.893 Base-Backbone interact. energy: 3.471 local terms energy: -301.775237 where: bonds (distance) C4'-P energy: -57.240 bonds (distance) P-C4' energy: -73.344 flat angles C4'-P-C4' energy: -71.824 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -60.588 Dist. restrs. and SS energy: 3.593 (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: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -908.496444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.496444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.347301 (E_RNA) where: Base-Base interactions energy: -615.875 where: short stacking energy: -255.331 Base-Backbone interact. energy: -0.144 local terms energy: -318.328276 where: bonds (distance) C4'-P energy: -70.827 bonds (distance) P-C4' energy: -69.054 flat angles C4'-P-C4' energy: -78.217 flat angles P-C4'-P energy: -45.659 tors. eta vs tors. theta energy: -54.571 Dist. restrs. and SS energy: 25.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1649.052319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.052319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.360153 (E_RNA) where: Base-Base interactions energy: -1175.010 where: short stacking energy: -447.974 Base-Backbone interact. energy: -0.416 local terms energy: -478.934201 where: bonds (distance) C4'-P energy: -80.354 bonds (distance) P-C4' energy: -97.446 flat angles C4'-P-C4' energy: -102.532 flat angles P-C4'-P energy: -77.204 tors. eta vs tors. theta energy: -121.400 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: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1564.767555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.767555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.068037 (E_RNA) where: Base-Base interactions energy: -1102.406 where: short stacking energy: -426.531 Base-Backbone interact. energy: -1.141 local terms energy: -462.520749 where: bonds (distance) C4'-P energy: -95.077 bonds (distance) P-C4' energy: -88.167 flat angles C4'-P-C4' energy: -109.153 flat angles P-C4'-P energy: -59.064 tors. eta vs tors. theta energy: -111.060 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1535.602583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.602583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.693542 (E_RNA) where: Base-Base interactions energy: -1089.985 where: short stacking energy: -417.009 Base-Backbone interact. energy: -2.157 local terms energy: -446.551445 where: bonds (distance) C4'-P energy: -78.762 bonds (distance) P-C4' energy: -98.762 flat angles C4'-P-C4' energy: -98.991 flat angles P-C4'-P energy: -58.454 tors. eta vs tors. theta energy: -111.582 Dist. restrs. and SS energy: 3.091 (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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1418.879993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.879993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.828728 (E_RNA) where: Base-Base interactions energy: -994.298 where: short stacking energy: -406.021 Base-Backbone interact. energy: -5.143 local terms energy: -420.388243 where: bonds (distance) C4'-P energy: -81.918 bonds (distance) P-C4' energy: -82.714 flat angles C4'-P-C4' energy: -93.704 flat angles P-C4'-P energy: -62.684 tors. eta vs tors. theta energy: -99.368 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1341.240268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.240268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.594564 (E_RNA) where: Base-Base interactions energy: -929.473 where: short stacking energy: -367.929 Base-Backbone interact. energy: -1.810 local terms energy: -412.312345 where: bonds (distance) C4'-P energy: -61.278 bonds (distance) P-C4' energy: -93.277 flat angles C4'-P-C4' energy: -100.269 flat angles P-C4'-P energy: -56.144 tors. eta vs tors. theta energy: -101.346 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1342.960946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.960946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.531860 (E_RNA) where: Base-Base interactions energy: -924.027 where: short stacking energy: -380.432 Base-Backbone interact. energy: -2.112 local terms energy: -418.393357 where: bonds (distance) C4'-P energy: -82.783 bonds (distance) P-C4' energy: -79.464 flat angles C4'-P-C4' energy: -89.481 flat angles P-C4'-P energy: -58.044 tors. eta vs tors. theta energy: -108.621 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1237.522381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.522381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.827044 (E_RNA) where: Base-Base interactions energy: -838.175 where: short stacking energy: -333.902 Base-Backbone interact. energy: -2.626 local terms energy: -406.026079 where: bonds (distance) C4'-P energy: -93.761 bonds (distance) P-C4' energy: -81.157 flat angles C4'-P-C4' energy: -84.172 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -100.367 Dist. restrs. and SS energy: 9.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1140.366460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.366460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.231136 (E_RNA) where: Base-Base interactions energy: -789.682 where: short stacking energy: -312.310 Base-Backbone interact. energy: 2.161 local terms energy: -360.709546 where: bonds (distance) C4'-P energy: -72.221 bonds (distance) P-C4' energy: -79.158 flat angles C4'-P-C4' energy: -78.105 flat angles P-C4'-P energy: -59.838 tors. eta vs tors. theta energy: -71.387 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1043.283496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.283496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.258079 (E_RNA) where: Base-Base interactions energy: -736.659 where: short stacking energy: -291.399 Base-Backbone interact. energy: -1.596 local terms energy: -314.003180 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -78.881 flat angles C4'-P-C4' energy: -69.243 flat angles P-C4'-P energy: -58.887 tors. eta vs tors. theta energy: -53.668 Dist. restrs. and SS energy: 8.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -933.516014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.516014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.366814 (E_RNA) where: Base-Base interactions energy: -662.436 where: short stacking energy: -251.496 Base-Backbone interact. energy: -2.542 local terms energy: -279.389154 where: bonds (distance) C4'-P energy: -71.975 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -60.149 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 10.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1624.823158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.823158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.501975 (E_RNA) where: Base-Base interactions energy: -1160.598 where: short stacking energy: -446.057 Base-Backbone interact. energy: -2.800 local terms energy: -467.103529 where: bonds (distance) C4'-P energy: -92.396 bonds (distance) P-C4' energy: -92.730 flat angles C4'-P-C4' energy: -103.446 flat angles P-C4'-P energy: -58.558 tors. eta vs tors. theta energy: -119.974 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1565.435997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.435997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.948105 (E_RNA) where: Base-Base interactions energy: -1112.112 where: short stacking energy: -430.953 Base-Backbone interact. energy: -1.513 local terms energy: -453.323065 where: bonds (distance) C4'-P energy: -89.011 bonds (distance) P-C4' energy: -93.307 flat angles C4'-P-C4' energy: -99.902 flat angles P-C4'-P energy: -61.706 tors. eta vs tors. theta energy: -109.396 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: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1531.997961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.997961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.578524 (E_RNA) where: Base-Base interactions energy: -1078.348 where: short stacking energy: -407.108 Base-Backbone interact. energy: -0.841 local terms energy: -454.389693 where: bonds (distance) C4'-P energy: -89.353 bonds (distance) P-C4' energy: -90.597 flat angles C4'-P-C4' energy: -103.368 flat angles P-C4'-P energy: -60.593 tors. eta vs tors. theta energy: -110.479 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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1415.558651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.558651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.268450 (E_RNA) where: Base-Base interactions energy: -976.182 where: short stacking energy: -374.173 Base-Backbone interact. energy: -3.419 local terms energy: -437.667604 where: bonds (distance) C4'-P energy: -79.329 bonds (distance) P-C4' energy: -79.546 flat angles C4'-P-C4' energy: -105.228 flat angles P-C4'-P energy: -80.725 tors. eta vs tors. theta energy: -92.839 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: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1364.665860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.665860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.270729 (E_RNA) where: Base-Base interactions energy: -958.853 where: short stacking energy: -377.259 Base-Backbone interact. energy: 0.190 local terms energy: -407.607628 where: bonds (distance) C4'-P energy: -80.180 bonds (distance) P-C4' energy: -86.653 flat angles C4'-P-C4' energy: -87.994 flat angles P-C4'-P energy: -49.785 tors. eta vs tors. theta energy: -102.995 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: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1296.483312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.483312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.734806 (E_RNA) where: Base-Base interactions energy: -905.921 where: short stacking energy: -335.712 Base-Backbone interact. energy: -0.779 local terms energy: -391.034966 where: bonds (distance) C4'-P energy: -86.259 bonds (distance) P-C4' energy: -84.237 flat angles C4'-P-C4' energy: -79.159 flat angles P-C4'-P energy: -62.093 tors. eta vs tors. theta energy: -79.287 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1227.927305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.927305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.208996 (E_RNA) where: Base-Base interactions energy: -857.066 where: short stacking energy: -335.878 Base-Backbone interact. energy: -0.021 local terms energy: -382.122269 where: bonds (distance) C4'-P energy: -76.950 bonds (distance) P-C4' energy: -86.602 flat angles C4'-P-C4' energy: -81.508 flat angles P-C4'-P energy: -53.771 tors. eta vs tors. theta energy: -83.291 Dist. restrs. and SS energy: 11.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1155.622595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.622595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.079129 (E_RNA) where: Base-Base interactions energy: -793.095 where: short stacking energy: -315.714 Base-Backbone interact. energy: 2.020 local terms energy: -374.003853 where: bonds (distance) C4'-P energy: -79.629 bonds (distance) P-C4' energy: -74.993 flat angles C4'-P-C4' energy: -76.648 flat angles P-C4'-P energy: -51.678 tors. eta vs tors. theta energy: -91.056 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: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1099.444690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.444690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.426460 (E_RNA) where: Base-Base interactions energy: -775.487 where: short stacking energy: -302.340 Base-Backbone interact. energy: -1.676 local terms energy: -336.263418 where: bonds (distance) C4'-P energy: -69.555 bonds (distance) P-C4' energy: -69.198 flat angles C4'-P-C4' energy: -76.226 flat angles P-C4'-P energy: -49.688 tors. eta vs tors. theta energy: -71.596 Dist. restrs. and SS energy: 13.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -878.280658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.280658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.563197 (E_RNA) where: Base-Base interactions energy: -592.321 where: short stacking energy: -222.763 Base-Backbone interact. energy: 2.189 local terms energy: -318.431595 where: bonds (distance) C4'-P energy: -79.268 bonds (distance) P-C4' energy: -70.842 flat angles C4'-P-C4' energy: -70.054 flat angles P-C4'-P energy: -55.281 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 30.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1624.535580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.535580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.923355 (E_RNA) where: Base-Base interactions energy: -1149.442 where: short stacking energy: -443.666 Base-Backbone interact. energy: -1.913 local terms energy: -479.569100 where: bonds (distance) C4'-P energy: -100.148 bonds (distance) P-C4' energy: -98.006 flat angles C4'-P-C4' energy: -91.335 flat angles P-C4'-P energy: -68.056 tors. eta vs tors. theta energy: -122.024 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1585.108030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.108030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.815868 (E_RNA) where: Base-Base interactions energy: -1132.141 where: short stacking energy: -438.431 Base-Backbone interact. energy: -2.277 local terms energy: -452.396920 where: bonds (distance) C4'-P energy: -73.882 bonds (distance) P-C4' energy: -97.707 flat angles C4'-P-C4' energy: -102.002 flat angles P-C4'-P energy: -54.493 tors. eta vs tors. theta energy: -124.313 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1533.806096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.806096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.880941 (E_RNA) where: Base-Base interactions energy: -1086.020 where: short stacking energy: -429.028 Base-Backbone interact. energy: -2.783 local terms energy: -446.078371 where: bonds (distance) C4'-P energy: -92.807 bonds (distance) P-C4' energy: -77.148 flat angles C4'-P-C4' energy: -103.185 flat angles P-C4'-P energy: -60.861 tors. eta vs tors. theta energy: -112.078 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: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1418.836253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.836253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.084305 (E_RNA) where: Base-Base interactions energy: -993.975 where: short stacking energy: -403.834 Base-Backbone interact. energy: -4.104 local terms energy: -422.005843 where: bonds (distance) C4'-P energy: -87.850 bonds (distance) P-C4' energy: -76.093 flat angles C4'-P-C4' energy: -86.088 flat angles P-C4'-P energy: -69.424 tors. eta vs tors. theta energy: -102.550 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1393.658484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.658484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.911057 (E_RNA) where: Base-Base interactions energy: -972.357 where: short stacking energy: -385.417 Base-Backbone interact. energy: -0.354 local terms energy: -422.199986 where: bonds (distance) C4'-P energy: -95.814 bonds (distance) P-C4' energy: -83.890 flat angles C4'-P-C4' energy: -87.389 flat angles P-C4'-P energy: -59.590 tors. eta vs tors. theta energy: -95.518 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: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1375.105211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.105211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.877607 (E_RNA) where: Base-Base interactions energy: -967.918 where: short stacking energy: -365.930 Base-Backbone interact. energy: -2.128 local terms energy: -405.831206 where: bonds (distance) C4'-P energy: -78.554 bonds (distance) P-C4' energy: -80.296 flat angles C4'-P-C4' energy: -90.795 flat angles P-C4'-P energy: -65.239 tors. eta vs tors. theta energy: -90.947 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1233.689104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.689104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.489876 (E_RNA) where: Base-Base interactions energy: -827.354 where: short stacking energy: -337.206 Base-Backbone interact. energy: -1.201 local terms energy: -414.934560 where: bonds (distance) C4'-P energy: -82.042 bonds (distance) P-C4' energy: -96.557 flat angles C4'-P-C4' energy: -92.436 flat angles P-C4'-P energy: -54.752 tors. eta vs tors. theta energy: -89.148 Dist. restrs. and SS energy: 9.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1165.068672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.068672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.652770 (E_RNA) where: Base-Base interactions energy: -811.597 where: short stacking energy: -317.515 Base-Backbone interact. energy: -1.566 local terms energy: -356.489359 where: bonds (distance) C4'-P energy: -75.877 bonds (distance) P-C4' energy: -75.513 flat angles C4'-P-C4' energy: -83.578 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -76.986 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1083.282847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.282847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.234546 (E_RNA) where: Base-Base interactions energy: -749.594 where: short stacking energy: -281.479 Base-Backbone interact. energy: -0.355 local terms energy: -336.286257 where: bonds (distance) C4'-P energy: -71.952 bonds (distance) P-C4' energy: -72.650 flat angles C4'-P-C4' energy: -84.514 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -67.080 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -913.679370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.679370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.969371 (E_RNA) where: Base-Base interactions energy: -658.164 where: short stacking energy: -266.966 Base-Backbone interact. energy: -3.082 local terms energy: -275.723488 where: bonds (distance) C4'-P energy: -64.680 bonds (distance) P-C4' energy: -65.589 flat angles C4'-P-C4' energy: -81.210 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 23.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1629.350972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.350972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.548635 (E_RNA) where: Base-Base interactions energy: -1159.307 where: short stacking energy: -442.923 Base-Backbone interact. energy: -2.179 local terms energy: -476.062251 where: bonds (distance) C4'-P energy: -78.389 bonds (distance) P-C4' energy: -100.560 flat angles C4'-P-C4' energy: -106.114 flat angles P-C4'-P energy: -71.244 tors. eta vs tors. theta energy: -119.756 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: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1588.876056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.876056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.781376 (E_RNA) where: Base-Base interactions energy: -1151.536 where: short stacking energy: -432.743 Base-Backbone interact. energy: -2.951 local terms energy: -436.294213 where: bonds (distance) C4'-P energy: -82.177 bonds (distance) P-C4' energy: -83.423 flat angles C4'-P-C4' energy: -93.260 flat angles P-C4'-P energy: -59.376 tors. eta vs tors. theta energy: -118.058 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1426.774578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.774578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.319054 (E_RNA) where: Base-Base interactions energy: -1013.877 where: short stacking energy: -413.161 Base-Backbone interact. energy: -1.400 local terms energy: -413.042125 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -97.057 flat angles C4'-P-C4' energy: -89.345 flat angles P-C4'-P energy: -57.124 tors. eta vs tors. theta energy: -101.506 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: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1473.441116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.441116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.080113 (E_RNA) where: Base-Base interactions energy: -1054.858 where: short stacking energy: -403.433 Base-Backbone interact. energy: -4.878 local terms energy: -415.344126 where: bonds (distance) C4'-P energy: -60.806 bonds (distance) P-C4' energy: -70.197 flat angles C4'-P-C4' energy: -102.085 flat angles P-C4'-P energy: -71.071 tors. eta vs tors. theta energy: -111.186 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: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1414.999157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.999157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.549140 (E_RNA) where: Base-Base interactions energy: -986.665 where: short stacking energy: -375.978 Base-Backbone interact. energy: -2.797 local terms energy: -427.087430 where: bonds (distance) C4'-P energy: -86.019 bonds (distance) P-C4' energy: -96.456 flat angles C4'-P-C4' energy: -89.700 flat angles P-C4'-P energy: -55.423 tors. eta vs tors. theta energy: -99.489 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: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1320.112156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.112156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.255495 (E_RNA) where: Base-Base interactions energy: -912.095 where: short stacking energy: -367.869 Base-Backbone interact. energy: -3.006 local terms energy: -408.154818 where: bonds (distance) C4'-P energy: -84.494 bonds (distance) P-C4' energy: -74.764 flat angles C4'-P-C4' energy: -92.687 flat angles P-C4'-P energy: -57.233 tors. eta vs tors. theta energy: -98.976 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1234.768452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.768452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.271224 (E_RNA) where: Base-Base interactions energy: -895.338 where: short stacking energy: -342.427 Base-Backbone interact. energy: 0.074 local terms energy: -342.007454 where: bonds (distance) C4'-P energy: -63.424 bonds (distance) P-C4' energy: -76.408 flat angles C4'-P-C4' energy: -76.497 flat angles P-C4'-P energy: -51.572 tors. eta vs tors. theta energy: -74.106 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1118.674651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.674651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.312937 (E_RNA) where: Base-Base interactions energy: -756.016 where: short stacking energy: -287.614 Base-Backbone interact. energy: 1.868 local terms energy: -368.164615 where: bonds (distance) C4'-P energy: -77.578 bonds (distance) P-C4' energy: -87.365 flat angles C4'-P-C4' energy: -91.641 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -68.371 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: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1049.861407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.861407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.695803 (E_RNA) where: Base-Base interactions energy: -727.919 where: short stacking energy: -289.917 Base-Backbone interact. energy: -2.814 local terms energy: -325.962874 where: bonds (distance) C4'-P energy: -80.867 bonds (distance) P-C4' energy: -67.927 flat angles C4'-P-C4' energy: -73.261 flat angles P-C4'-P energy: -51.455 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 6.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -922.298004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.298004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.606850 (E_RNA) where: Base-Base interactions energy: -633.194 where: short stacking energy: -241.734 Base-Backbone interact. energy: -3.857 local terms energy: -304.556039 where: bonds (distance) C4'-P energy: -72.748 bonds (distance) P-C4' energy: -73.696 flat angles C4'-P-C4' energy: -75.968 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 19.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1641.048029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.048029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.735989 (E_RNA) where: Base-Base interactions energy: -1164.669 where: short stacking energy: -439.962 Base-Backbone interact. energy: -4.226 local terms energy: -478.841477 where: bonds (distance) C4'-P energy: -93.242 bonds (distance) P-C4' energy: -89.903 flat angles C4'-P-C4' energy: -104.507 flat angles P-C4'-P energy: -75.036 tors. eta vs tors. theta energy: -116.153 Dist. restrs. and SS energy: 6.688 (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: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1605.494497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.494497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.895980 (E_RNA) where: Base-Base interactions energy: -1142.966 where: short stacking energy: -425.741 Base-Backbone interact. energy: -3.089 local terms energy: -460.841305 where: bonds (distance) C4'-P energy: -86.717 bonds (distance) P-C4' energy: -94.147 flat angles C4'-P-C4' energy: -101.858 flat angles P-C4'-P energy: -57.401 tors. eta vs tors. theta energy: -120.719 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: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1457.628669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.628669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.416244 (E_RNA) where: Base-Base interactions energy: -1013.261 where: short stacking energy: -416.452 Base-Backbone interact. energy: -2.182 local terms energy: -442.973272 where: bonds (distance) C4'-P energy: -90.219 bonds (distance) P-C4' energy: -80.400 flat angles C4'-P-C4' energy: -100.591 flat angles P-C4'-P energy: -64.689 tors. eta vs tors. theta energy: -107.074 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1467.859526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.859526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.589082 (E_RNA) where: Base-Base interactions energy: -1035.593 where: short stacking energy: -388.129 Base-Backbone interact. energy: -3.356 local terms energy: -429.640273 where: bonds (distance) C4'-P energy: -68.009 bonds (distance) P-C4' energy: -93.900 flat angles C4'-P-C4' energy: -101.084 flat angles P-C4'-P energy: -65.123 tors. eta vs tors. theta energy: -101.524 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1363.294846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.294846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.440042 (E_RNA) where: Base-Base interactions energy: -979.101 where: short stacking energy: -337.558 Base-Backbone interact. energy: -4.091 local terms energy: -382.247996 where: bonds (distance) C4'-P energy: -65.611 bonds (distance) P-C4' energy: -79.203 flat angles C4'-P-C4' energy: -89.476 flat angles P-C4'-P energy: -62.063 tors. eta vs tors. theta energy: -85.895 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1313.270471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.270471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.912017 (E_RNA) where: Base-Base interactions energy: -909.220 where: short stacking energy: -371.094 Base-Backbone interact. energy: -2.657 local terms energy: -403.034632 where: bonds (distance) C4'-P energy: -71.998 bonds (distance) P-C4' energy: -90.967 flat angles C4'-P-C4' energy: -88.438 flat angles P-C4'-P energy: -54.410 tors. eta vs tors. theta energy: -97.220 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: 265 Temperature: 1.200000 Total energy: -1205.182998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.182998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.994882 (E_RNA) where: Base-Base interactions energy: -852.027 where: short stacking energy: -329.906 Base-Backbone interact. energy: -2.054 local terms energy: -354.913988 where: bonds (distance) C4'-P energy: -85.218 bonds (distance) P-C4' energy: -78.571 flat angles C4'-P-C4' energy: -79.008 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -84.409 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1115.861605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.861605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.337685 (E_RNA) where: Base-Base interactions energy: -783.476 where: short stacking energy: -306.536 Base-Backbone interact. energy: -2.627 local terms energy: -337.234929 where: bonds (distance) C4'-P energy: -68.008 bonds (distance) P-C4' energy: -82.089 flat angles C4'-P-C4' energy: -75.008 flat angles P-C4'-P energy: -43.267 tors. eta vs tors. theta energy: -68.863 Dist. restrs. and SS energy: 7.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1030.882860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.882860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.971737 (E_RNA) where: Base-Base interactions energy: -710.319 where: short stacking energy: -274.968 Base-Backbone interact. energy: 0.652 local terms energy: -327.304345 where: bonds (distance) C4'-P energy: -79.807 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -80.095 flat angles P-C4'-P energy: -54.823 tors. eta vs tors. theta energy: -51.931 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: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -933.499729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.499729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.673833 (E_RNA) where: Base-Base interactions energy: -628.644 where: short stacking energy: -246.542 Base-Backbone interact. energy: -1.733 local terms energy: -327.297045 where: bonds (distance) C4'-P energy: -65.258 bonds (distance) P-C4' energy: -86.527 flat angles C4'-P-C4' energy: -75.016 flat angles P-C4'-P energy: -57.617 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 24.174 (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: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1646.351200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.351200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.117846 (E_RNA) where: Base-Base interactions energy: -1158.366 where: short stacking energy: -442.875 Base-Backbone interact. energy: -1.950 local terms energy: -489.801943 where: bonds (distance) C4'-P energy: -103.167 bonds (distance) P-C4' energy: -93.076 flat angles C4'-P-C4' energy: -99.082 flat angles P-C4'-P energy: -69.407 tors. eta vs tors. theta energy: -125.070 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1610.766912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.766912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.490480 (E_RNA) where: Base-Base interactions energy: -1170.374 where: short stacking energy: -445.905 Base-Backbone interact. energy: -3.481 local terms energy: -439.635907 where: bonds (distance) C4'-P energy: -88.057 bonds (distance) P-C4' energy: -93.167 flat angles C4'-P-C4' energy: -84.093 flat angles P-C4'-P energy: -56.151 tors. eta vs tors. theta energy: -118.167 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1525.804098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.804098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.991000 (E_RNA) where: Base-Base interactions energy: -1106.999 where: short stacking energy: -421.783 Base-Backbone interact. energy: 0.544 local terms energy: -420.536018 where: bonds (distance) C4'-P energy: -78.059 bonds (distance) P-C4' energy: -77.425 flat angles C4'-P-C4' energy: -96.900 flat angles P-C4'-P energy: -59.914 tors. eta vs tors. theta energy: -108.238 Dist. restrs. and SS energy: 1.187 (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: 266 Temperature: 1.050000 Total energy: -1409.005704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.005704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.042562 (E_RNA) where: Base-Base interactions energy: -980.206 where: short stacking energy: -395.968 Base-Backbone interact. energy: -5.594 local terms energy: -424.242837 where: bonds (distance) C4'-P energy: -82.070 bonds (distance) P-C4' energy: -95.166 flat angles C4'-P-C4' energy: -79.277 flat angles P-C4'-P energy: -62.589 tors. eta vs tors. theta energy: -105.141 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1366.642112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.642112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.551912 (E_RNA) where: Base-Base interactions energy: -947.867 where: short stacking energy: -373.032 Base-Backbone interact. energy: -2.756 local terms energy: -417.928995 where: bonds (distance) C4'-P energy: -87.781 bonds (distance) P-C4' energy: -91.305 flat angles C4'-P-C4' energy: -88.438 flat angles P-C4'-P energy: -55.387 tors. eta vs tors. theta energy: -95.018 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: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1356.508835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.508835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.346281 (E_RNA) where: Base-Base interactions energy: -972.753 where: short stacking energy: -377.420 Base-Backbone interact. energy: -2.078 local terms energy: -382.515731 where: bonds (distance) C4'-P energy: -69.332 bonds (distance) P-C4' energy: -74.346 flat angles C4'-P-C4' energy: -89.963 flat angles P-C4'-P energy: -59.769 tors. eta vs tors. theta energy: -89.106 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: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1207.884124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.884124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.611067 (E_RNA) where: Base-Base interactions energy: -864.343 where: short stacking energy: -340.971 Base-Backbone interact. energy: -2.189 local terms energy: -347.079267 where: bonds (distance) C4'-P energy: -76.305 bonds (distance) P-C4' energy: -64.324 flat angles C4'-P-C4' energy: -80.779 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -89.586 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1113.860725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.860725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.129517 (E_RNA) where: Base-Base interactions energy: -782.987 where: short stacking energy: -308.146 Base-Backbone interact. energy: -0.872 local terms energy: -339.271156 where: bonds (distance) C4'-P energy: -61.444 bonds (distance) P-C4' energy: -62.521 flat angles C4'-P-C4' energy: -82.386 flat angles P-C4'-P energy: -56.168 tors. eta vs tors. theta energy: -76.752 Dist. restrs. and SS energy: 9.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1065.188766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.188766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.632536 (E_RNA) where: Base-Base interactions energy: -761.805 where: short stacking energy: -285.100 Base-Backbone interact. energy: 2.052 local terms energy: -315.879329 where: bonds (distance) C4'-P energy: -57.736 bonds (distance) P-C4' energy: -72.558 flat angles C4'-P-C4' energy: -79.665 flat angles P-C4'-P energy: -45.238 tors. eta vs tors. theta energy: -60.682 Dist. restrs. and SS energy: 10.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -931.723756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.723756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.463986 (E_RNA) where: Base-Base interactions energy: -666.364 where: short stacking energy: -284.251 Base-Backbone interact. energy: -0.972 local terms energy: -283.127284 where: bonds (distance) C4'-P energy: -61.430 bonds (distance) P-C4' energy: -65.774 flat angles C4'-P-C4' energy: -74.642 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 18.740 (S_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: 267 Temperature: 0.900000 Total energy: -1629.190517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.190517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.347079 (E_RNA) where: Base-Base interactions energy: -1148.455 where: short stacking energy: -438.899 Base-Backbone interact. energy: -2.005 local terms energy: -482.887412 where: bonds (distance) C4'-P energy: -83.577 bonds (distance) P-C4' energy: -93.777 flat angles C4'-P-C4' energy: -107.724 flat angles P-C4'-P energy: -72.180 tors. eta vs tors. theta energy: -125.630 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1605.042408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.042408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.855850 (E_RNA) where: Base-Base interactions energy: -1138.702 where: short stacking energy: -409.038 Base-Backbone interact. energy: 0.212 local terms energy: -469.365250 where: bonds (distance) C4'-P energy: -98.607 bonds (distance) P-C4' energy: -95.480 flat angles C4'-P-C4' energy: -97.323 flat angles P-C4'-P energy: -65.903 tors. eta vs tors. theta energy: -112.053 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1524.279145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.279145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.101320 (E_RNA) where: Base-Base interactions energy: -1060.782 where: short stacking energy: -411.193 Base-Backbone interact. energy: -0.946 local terms energy: -463.372828 where: bonds (distance) C4'-P energy: -90.413 bonds (distance) P-C4' energy: -88.460 flat angles C4'-P-C4' energy: -102.801 flat angles P-C4'-P energy: -71.136 tors. eta vs tors. theta energy: -110.564 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1425.332040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.332040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.303487 (E_RNA) where: Base-Base interactions energy: -978.156 where: short stacking energy: -386.368 Base-Backbone interact. energy: -1.827 local terms energy: -447.320353 where: bonds (distance) C4'-P energy: -89.770 bonds (distance) P-C4' energy: -89.096 flat angles C4'-P-C4' energy: -103.254 flat angles P-C4'-P energy: -67.350 tors. eta vs tors. theta energy: -97.850 Dist. restrs. and SS energy: 1.971 (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: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1384.303980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.303980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.271428 (E_RNA) where: Base-Base interactions energy: -986.935 where: short stacking energy: -386.769 Base-Backbone interact. energy: -0.067 local terms energy: -398.268868 where: bonds (distance) C4'-P energy: -57.070 bonds (distance) P-C4' energy: -86.586 flat angles C4'-P-C4' energy: -95.460 flat angles P-C4'-P energy: -60.121 tors. eta vs tors. theta energy: -99.032 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1359.320127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.320127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.515431 (E_RNA) where: Base-Base interactions energy: -960.913 where: short stacking energy: -360.707 Base-Backbone interact. energy: 1.680 local terms energy: -401.282550 where: bonds (distance) C4'-P energy: -82.782 bonds (distance) P-C4' energy: -89.424 flat angles C4'-P-C4' energy: -86.133 flat angles P-C4'-P energy: -52.458 tors. eta vs tors. theta energy: -90.486 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1206.941617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.941617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.406880 (E_RNA) where: Base-Base interactions energy: -850.276 where: short stacking energy: -338.080 Base-Backbone interact. energy: -2.049 local terms energy: -362.081801 where: bonds (distance) C4'-P energy: -81.774 bonds (distance) P-C4' energy: -82.008 flat angles C4'-P-C4' energy: -77.769 flat angles P-C4'-P energy: -44.512 tors. eta vs tors. theta energy: -76.020 Dist. restrs. and SS energy: 7.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1131.316286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.316286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.231670 (E_RNA) where: Base-Base interactions energy: -787.603 where: short stacking energy: -300.030 Base-Backbone interact. energy: 1.647 local terms energy: -354.275234 where: bonds (distance) C4'-P energy: -76.296 bonds (distance) P-C4' energy: -74.577 flat angles C4'-P-C4' energy: -74.567 flat angles P-C4'-P energy: -61.994 tors. eta vs tors. theta energy: -66.841 Dist. restrs. and SS energy: 8.915 (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: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1043.588143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.588143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.690309 (E_RNA) where: Base-Base interactions energy: -724.673 where: short stacking energy: -278.411 Base-Backbone interact. energy: -5.115 local terms energy: -322.902967 where: bonds (distance) C4'-P energy: -84.591 bonds (distance) P-C4' energy: -59.684 flat angles C4'-P-C4' energy: -74.806 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: 9.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -853.506834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.506834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.008927 (E_RNA) where: Base-Base interactions energy: -557.910 where: short stacking energy: -219.371 Base-Backbone interact. energy: -1.624 local terms energy: -317.474604 where: bonds (distance) C4'-P energy: -67.329 bonds (distance) P-C4' energy: -92.264 flat angles C4'-P-C4' energy: -82.454 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 23.502 (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: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1621.882376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.882376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.308760 (E_RNA) where: Base-Base interactions energy: -1159.202 where: short stacking energy: -446.972 Base-Backbone interact. energy: -1.280 local terms energy: -462.826112 where: bonds (distance) C4'-P energy: -86.083 bonds (distance) P-C4' energy: -81.175 flat angles C4'-P-C4' energy: -104.068 flat angles P-C4'-P energy: -75.416 tors. eta vs tors. theta energy: -116.084 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: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1596.484027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.484027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.778739 (E_RNA) where: Base-Base interactions energy: -1130.025 where: short stacking energy: -432.770 Base-Backbone interact. energy: -0.097 local terms energy: -470.656498 where: bonds (distance) C4'-P energy: -90.007 bonds (distance) P-C4' energy: -98.181 flat angles C4'-P-C4' energy: -103.733 flat angles P-C4'-P energy: -62.899 tors. eta vs tors. theta energy: -115.836 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: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1515.663581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.663581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.557858 (E_RNA) where: Base-Base interactions energy: -1082.095 where: short stacking energy: -413.609 Base-Backbone interact. energy: -1.943 local terms energy: -432.519711 where: bonds (distance) C4'-P energy: -88.177 bonds (distance) P-C4' energy: -87.760 flat angles C4'-P-C4' energy: -93.346 flat angles P-C4'-P energy: -55.050 tors. eta vs tors. theta energy: -108.187 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1398.642998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.642998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.726638 (E_RNA) where: Base-Base interactions energy: -983.089 where: short stacking energy: -388.220 Base-Backbone interact. energy: -3.589 local terms energy: -413.048594 where: bonds (distance) C4'-P energy: -69.641 bonds (distance) P-C4' energy: -91.567 flat angles C4'-P-C4' energy: -85.466 flat angles P-C4'-P energy: -63.446 tors. eta vs tors. theta energy: -102.929 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: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1379.388369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.388369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.646542 (E_RNA) where: Base-Base interactions energy: -988.642 where: short stacking energy: -372.032 Base-Backbone interact. energy: -2.738 local terms energy: -389.266663 where: bonds (distance) C4'-P energy: -67.695 bonds (distance) P-C4' energy: -75.896 flat angles C4'-P-C4' energy: -94.941 flat angles P-C4'-P energy: -51.246 tors. eta vs tors. theta energy: -99.489 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: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1357.235711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.235711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.237068 (E_RNA) where: Base-Base interactions energy: -949.413 where: short stacking energy: -381.079 Base-Backbone interact. energy: 2.301 local terms energy: -411.125063 where: bonds (distance) C4'-P energy: -77.513 bonds (distance) P-C4' energy: -76.647 flat angles C4'-P-C4' energy: -91.928 flat angles P-C4'-P energy: -67.265 tors. eta vs tors. theta energy: -97.772 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: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1199.632866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.632866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.112063 (E_RNA) where: Base-Base interactions energy: -839.149 where: short stacking energy: -344.310 Base-Backbone interact. energy: -1.106 local terms energy: -367.856934 where: bonds (distance) C4'-P energy: -59.611 bonds (distance) P-C4' energy: -81.959 flat angles C4'-P-C4' energy: -84.054 flat angles P-C4'-P energy: -62.595 tors. eta vs tors. theta energy: -79.638 Dist. restrs. and SS energy: 8.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1095.441131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.441131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.785573 (E_RNA) where: Base-Base interactions energy: -749.348 where: short stacking energy: -284.306 Base-Backbone interact. energy: -3.075 local terms energy: -349.363348 where: bonds (distance) C4'-P energy: -80.949 bonds (distance) P-C4' energy: -89.294 flat angles C4'-P-C4' energy: -72.087 flat angles P-C4'-P energy: -47.148 tors. eta vs tors. theta energy: -59.886 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1020.980954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.980954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.157440 (E_RNA) where: Base-Base interactions energy: -696.800 where: short stacking energy: -270.780 Base-Backbone interact. energy: 0.033 local terms energy: -334.390499 where: bonds (distance) C4'-P energy: -68.622 bonds (distance) P-C4' energy: -72.971 flat angles C4'-P-C4' energy: -79.557 flat angles P-C4'-P energy: -48.306 tors. eta vs tors. theta energy: -64.934 Dist. restrs. and SS energy: 10.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -857.918855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.918855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.601988 (E_RNA) where: Base-Base interactions energy: -584.685 where: short stacking energy: -219.833 Base-Backbone interact. energy: -1.426 local terms energy: -289.491047 where: bonds (distance) C4'-P energy: -74.538 bonds (distance) P-C4' energy: -79.549 flat angles C4'-P-C4' energy: -63.683 flat angles P-C4'-P energy: -45.110 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 17.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1610.122862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.122862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.113178 (E_RNA) where: Base-Base interactions energy: -1137.446 where: short stacking energy: -442.482 Base-Backbone interact. energy: -2.076 local terms energy: -471.591128 where: bonds (distance) C4'-P energy: -85.687 bonds (distance) P-C4' energy: -97.511 flat angles C4'-P-C4' energy: -102.673 flat angles P-C4'-P energy: -67.040 tors. eta vs tors. theta energy: -118.680 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1591.590785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.590785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.701615 (E_RNA) where: Base-Base interactions energy: -1136.154 where: short stacking energy: -420.464 Base-Backbone interact. energy: -1.361 local terms energy: -459.186926 where: bonds (distance) C4'-P energy: -83.237 bonds (distance) P-C4' energy: -87.331 flat angles C4'-P-C4' energy: -102.867 flat angles P-C4'-P energy: -79.059 tors. eta vs tors. theta energy: -106.693 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1538.092833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.092833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.363331 (E_RNA) where: Base-Base interactions energy: -1081.708 where: short stacking energy: -386.900 Base-Backbone interact. energy: -3.676 local terms energy: -453.979206 where: bonds (distance) C4'-P energy: -86.933 bonds (distance) P-C4' energy: -98.155 flat angles C4'-P-C4' energy: -95.035 flat angles P-C4'-P energy: -68.996 tors. eta vs tors. theta energy: -104.861 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1420.243752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.243752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.049319 (E_RNA) where: Base-Base interactions energy: -994.884 where: short stacking energy: -383.388 Base-Backbone interact. energy: -2.375 local terms energy: -423.789768 where: bonds (distance) C4'-P energy: -82.404 bonds (distance) P-C4' energy: -92.585 flat angles C4'-P-C4' energy: -78.422 flat angles P-C4'-P energy: -68.591 tors. eta vs tors. theta energy: -101.788 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1379.447506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.447506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.845812 (E_RNA) where: Base-Base interactions energy: -968.696 where: short stacking energy: -380.870 Base-Backbone interact. energy: 1.185 local terms energy: -413.333913 where: bonds (distance) C4'-P energy: -78.100 bonds (distance) P-C4' energy: -81.067 flat angles C4'-P-C4' energy: -96.840 flat angles P-C4'-P energy: -53.148 tors. eta vs tors. theta energy: -104.179 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1333.046251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.046251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.799657 (E_RNA) where: Base-Base interactions energy: -926.372 where: short stacking energy: -348.644 Base-Backbone interact. energy: -2.350 local terms energy: -405.077548 where: bonds (distance) C4'-P energy: -71.918 bonds (distance) P-C4' energy: -83.521 flat angles C4'-P-C4' energy: -97.372 flat angles P-C4'-P energy: -57.467 tors. eta vs tors. theta energy: -94.800 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: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1221.450297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.450297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.296137 (E_RNA) where: Base-Base interactions energy: -857.933 where: short stacking energy: -352.185 Base-Backbone interact. energy: -1.423 local terms energy: -370.940315 where: bonds (distance) C4'-P energy: -77.131 bonds (distance) P-C4' energy: -70.157 flat angles C4'-P-C4' energy: -81.794 flat angles P-C4'-P energy: -57.041 tors. eta vs tors. theta energy: -84.818 Dist. restrs. and SS energy: 8.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1124.801669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.801669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.521857 (E_RNA) where: Base-Base interactions energy: -781.312 where: short stacking energy: -295.684 Base-Backbone interact. energy: -3.021 local terms energy: -344.188790 where: bonds (distance) C4'-P energy: -76.820 bonds (distance) P-C4' energy: -68.197 flat angles C4'-P-C4' energy: -73.940 flat angles P-C4'-P energy: -62.565 tors. eta vs tors. theta energy: -62.667 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -995.940555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.940555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.263110 (E_RNA) where: Base-Base interactions energy: -675.379 where: short stacking energy: -277.906 Base-Backbone interact. energy: 3.118 local terms energy: -335.001200 where: bonds (distance) C4'-P energy: -65.432 bonds (distance) P-C4' energy: -73.530 flat angles C4'-P-C4' energy: -85.762 flat angles P-C4'-P energy: -46.979 tors. eta vs tors. theta energy: -63.299 Dist. restrs. and SS energy: 11.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -973.651572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.651572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.330166 (E_RNA) where: Base-Base interactions energy: -671.611 where: short stacking energy: -272.068 Base-Backbone interact. energy: 3.991 local terms energy: -314.710280 where: bonds (distance) C4'-P energy: -58.713 bonds (distance) P-C4' energy: -85.221 flat angles C4'-P-C4' energy: -59.127 flat angles P-C4'-P energy: -54.677 tors. eta vs tors. theta energy: -56.973 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1643.900897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.900897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.663825 (E_RNA) where: Base-Base interactions energy: -1188.359 where: short stacking energy: -456.169 Base-Backbone interact. energy: -0.018 local terms energy: -456.286868 where: bonds (distance) C4'-P energy: -94.570 bonds (distance) P-C4' energy: -89.585 flat angles C4'-P-C4' energy: -104.898 flat angles P-C4'-P energy: -50.552 tors. eta vs tors. theta energy: -116.682 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1595.762099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.762099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.294521 (E_RNA) where: Base-Base interactions energy: -1140.339 where: short stacking energy: -435.882 Base-Backbone interact. energy: -3.667 local terms energy: -459.288142 where: bonds (distance) C4'-P energy: -76.740 bonds (distance) P-C4' energy: -89.216 flat angles C4'-P-C4' energy: -106.657 flat angles P-C4'-P energy: -70.779 tors. eta vs tors. theta energy: -115.896 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1527.707649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.707649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.392996 (E_RNA) where: Base-Base interactions energy: -1066.777 where: short stacking energy: -403.795 Base-Backbone interact. energy: 0.897 local terms energy: -462.513029 where: bonds (distance) C4'-P energy: -90.066 bonds (distance) P-C4' energy: -97.765 flat angles C4'-P-C4' energy: -100.811 flat angles P-C4'-P energy: -59.848 tors. eta vs tors. theta energy: -114.024 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1448.662280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.662280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.928867 (E_RNA) where: Base-Base interactions energy: -1019.541 where: short stacking energy: -394.071 Base-Backbone interact. energy: -1.157 local terms energy: -428.231126 where: bonds (distance) C4'-P energy: -78.760 bonds (distance) P-C4' energy: -91.867 flat angles C4'-P-C4' energy: -94.303 flat angles P-C4'-P energy: -62.037 tors. eta vs tors. theta energy: -101.264 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1375.006796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.006796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.875524 (E_RNA) where: Base-Base interactions energy: -984.389 where: short stacking energy: -364.927 Base-Backbone interact. energy: -1.442 local terms energy: -390.043929 where: bonds (distance) C4'-P energy: -84.344 bonds (distance) P-C4' energy: -70.197 flat angles C4'-P-C4' energy: -91.001 flat angles P-C4'-P energy: -53.043 tors. eta vs tors. theta energy: -91.460 Dist. restrs. and SS energy: 0.869 (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: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1345.611980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.611980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.401248 (E_RNA) where: Base-Base interactions energy: -930.369 where: short stacking energy: -368.275 Base-Backbone interact. energy: -0.310 local terms energy: -416.722074 where: bonds (distance) C4'-P energy: -80.164 bonds (distance) P-C4' energy: -85.797 flat angles C4'-P-C4' energy: -93.113 flat angles P-C4'-P energy: -71.184 tors. eta vs tors. theta energy: -86.463 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1211.972129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.972129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.218794 (E_RNA) where: Base-Base interactions energy: -851.768 where: short stacking energy: -322.960 Base-Backbone interact. energy: -3.547 local terms energy: -358.904535 where: bonds (distance) C4'-P energy: -81.173 bonds (distance) P-C4' energy: -72.880 flat angles C4'-P-C4' energy: -80.608 flat angles P-C4'-P energy: -50.181 tors. eta vs tors. theta energy: -74.062 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1141.148271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.148271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.754859 (E_RNA) where: Base-Base interactions energy: -795.908 where: short stacking energy: -311.689 Base-Backbone interact. energy: -2.225 local terms energy: -347.621083 where: bonds (distance) C4'-P energy: -65.543 bonds (distance) P-C4' energy: -79.744 flat angles C4'-P-C4' energy: -83.324 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -85.334 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1000.263753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.263753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.811421 (E_RNA) where: Base-Base interactions energy: -683.793 where: short stacking energy: -265.659 Base-Backbone interact. energy: -0.184 local terms energy: -327.834551 where: bonds (distance) C4'-P energy: -62.107 bonds (distance) P-C4' energy: -74.406 flat angles C4'-P-C4' energy: -82.604 flat angles P-C4'-P energy: -47.624 tors. eta vs tors. theta energy: -61.093 Dist. restrs. and SS energy: 11.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1010.947552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.947552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.944863 (E_RNA) where: Base-Base interactions energy: -720.841 where: short stacking energy: -265.390 Base-Backbone interact. energy: -2.214 local terms energy: -291.890487 where: bonds (distance) C4'-P energy: -69.723 bonds (distance) P-C4' energy: -56.013 flat angles C4'-P-C4' energy: -66.800 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -63.269 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1604.350265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.350265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.941114 (E_RNA) where: Base-Base interactions energy: -1126.650 where: short stacking energy: -443.097 Base-Backbone interact. energy: -1.067 local terms energy: -481.224149 where: bonds (distance) C4'-P energy: -99.724 bonds (distance) P-C4' energy: -88.595 flat angles C4'-P-C4' energy: -99.788 flat angles P-C4'-P energy: -73.507 tors. eta vs tors. theta energy: -119.610 Dist. restrs. and SS energy: 4.591 (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: 271 Temperature: 0.950000 Total energy: -1618.501943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.501943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.694907 (E_RNA) where: Base-Base interactions energy: -1149.497 where: short stacking energy: -429.102 Base-Backbone interact. energy: -2.504 local terms energy: -472.693785 where: bonds (distance) C4'-P energy: -95.757 bonds (distance) P-C4' energy: -90.734 flat angles C4'-P-C4' energy: -103.057 flat angles P-C4'-P energy: -63.709 tors. eta vs tors. theta energy: -119.437 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1550.698348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.698348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.972890 (E_RNA) where: Base-Base interactions energy: -1091.827 where: short stacking energy: -411.239 Base-Backbone interact. energy: 1.988 local terms energy: -461.134215 where: bonds (distance) C4'-P energy: -90.911 bonds (distance) P-C4' energy: -91.945 flat angles C4'-P-C4' energy: -97.522 flat angles P-C4'-P energy: -73.745 tors. eta vs tors. theta energy: -107.011 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1451.904874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.904874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.575956 (E_RNA) where: Base-Base interactions energy: -1004.641 where: short stacking energy: -395.897 Base-Backbone interact. energy: -1.594 local terms energy: -447.341535 where: bonds (distance) C4'-P energy: -89.737 bonds (distance) P-C4' energy: -86.691 flat angles C4'-P-C4' energy: -101.297 flat angles P-C4'-P energy: -59.901 tors. eta vs tors. theta energy: -109.716 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1397.774301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.774301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.900183 (E_RNA) where: Base-Base interactions energy: -986.568 where: short stacking energy: -379.699 Base-Backbone interact. energy: 0.451 local terms energy: -412.783176 where: bonds (distance) C4'-P energy: -76.029 bonds (distance) P-C4' energy: -84.151 flat angles C4'-P-C4' energy: -95.646 flat angles P-C4'-P energy: -64.406 tors. eta vs tors. theta energy: -92.551 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1341.963681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.963681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.519440 (E_RNA) where: Base-Base interactions energy: -936.722 where: short stacking energy: -366.379 Base-Backbone interact. energy: -2.332 local terms energy: -403.465660 where: bonds (distance) C4'-P energy: -85.604 bonds (distance) P-C4' energy: -83.261 flat angles C4'-P-C4' energy: -91.587 flat angles P-C4'-P energy: -47.162 tors. eta vs tors. theta energy: -95.851 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1238.346487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.346487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.889099 (E_RNA) where: Base-Base interactions energy: -874.504 where: short stacking energy: -353.000 Base-Backbone interact. energy: -0.352 local terms energy: -372.032845 where: bonds (distance) C4'-P energy: -66.905 bonds (distance) P-C4' energy: -84.183 flat angles C4'-P-C4' energy: -79.364 flat angles P-C4'-P energy: -53.657 tors. eta vs tors. theta energy: -87.923 Dist. restrs. and SS energy: 8.543 (S_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: 271 Temperature: 1.250000 Total energy: -1123.351691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.351691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.040743 (E_RNA) where: Base-Base interactions energy: -787.805 where: short stacking energy: -293.011 Base-Backbone interact. energy: -1.866 local terms energy: -340.369791 where: bonds (distance) C4'-P energy: -87.654 bonds (distance) P-C4' energy: -73.733 flat angles C4'-P-C4' energy: -74.870 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1059.059203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.059203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.471244 (E_RNA) where: Base-Base interactions energy: -724.784 where: short stacking energy: -293.750 Base-Backbone interact. energy: 1.148 local terms energy: -342.835561 where: bonds (distance) C4'-P energy: -78.055 bonds (distance) P-C4' energy: -77.397 flat angles C4'-P-C4' energy: -75.084 flat angles P-C4'-P energy: -52.023 tors. eta vs tors. theta energy: -60.277 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1006.877854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.877854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.665942 (E_RNA) where: Base-Base interactions energy: -717.122 where: short stacking energy: -259.034 Base-Backbone interact. energy: 0.909 local terms energy: -301.453501 where: bonds (distance) C4'-P energy: -65.864 bonds (distance) P-C4' energy: -85.817 flat angles C4'-P-C4' energy: -75.503 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 10.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1633.854237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.854237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.998347 (E_RNA) where: Base-Base interactions energy: -1164.863 where: short stacking energy: -440.717 Base-Backbone interact. energy: -2.411 local terms energy: -467.725059 where: bonds (distance) C4'-P energy: -95.466 bonds (distance) P-C4' energy: -93.998 flat angles C4'-P-C4' energy: -89.371 flat angles P-C4'-P energy: -68.060 tors. eta vs tors. theta energy: -120.830 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1606.295772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.295772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.701682 (E_RNA) where: Base-Base interactions energy: -1141.898 where: short stacking energy: -434.106 Base-Backbone interact. energy: -2.717 local terms energy: -467.086271 where: bonds (distance) C4'-P energy: -94.688 bonds (distance) P-C4' energy: -89.601 flat angles C4'-P-C4' energy: -95.197 flat angles P-C4'-P energy: -65.575 tors. eta vs tors. theta energy: -122.025 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: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1540.134385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.134385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.125310 (E_RNA) where: Base-Base interactions energy: -1097.800 where: short stacking energy: -395.921 Base-Backbone interact. energy: -2.242 local terms energy: -441.083842 where: bonds (distance) C4'-P energy: -88.309 bonds (distance) P-C4' energy: -90.870 flat angles C4'-P-C4' energy: -91.889 flat angles P-C4'-P energy: -62.759 tors. eta vs tors. theta energy: -107.256 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1454.787664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.787664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.776061 (E_RNA) where: Base-Base interactions energy: -1025.171 where: short stacking energy: -400.930 Base-Backbone interact. energy: -2.152 local terms energy: -428.453751 where: bonds (distance) C4'-P energy: -75.344 bonds (distance) P-C4' energy: -79.556 flat angles C4'-P-C4' energy: -102.355 flat angles P-C4'-P energy: -69.162 tors. eta vs tors. theta energy: -102.037 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1370.243453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.243453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.080013 (E_RNA) where: Base-Base interactions energy: -947.409 where: short stacking energy: -369.346 Base-Backbone interact. energy: 5.444 local terms energy: -429.115136 where: bonds (distance) C4'-P energy: -92.472 bonds (distance) P-C4' energy: -87.130 flat angles C4'-P-C4' energy: -101.031 flat angles P-C4'-P energy: -50.417 tors. eta vs tors. theta energy: -98.065 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: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1402.418669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.418669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.707517 (E_RNA) where: Base-Base interactions energy: -1009.309 where: short stacking energy: -382.630 Base-Backbone interact. energy: -1.209 local terms energy: -394.189977 where: bonds (distance) C4'-P energy: -76.491 bonds (distance) P-C4' energy: -88.609 flat angles C4'-P-C4' energy: -80.969 flat angles P-C4'-P energy: -56.265 tors. eta vs tors. theta energy: -91.856 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1225.890251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.890251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.808411 (E_RNA) where: Base-Base interactions energy: -853.299 where: short stacking energy: -331.713 Base-Backbone interact. energy: 2.798 local terms energy: -382.307534 where: bonds (distance) C4'-P energy: -83.308 bonds (distance) P-C4' energy: -81.654 flat angles C4'-P-C4' energy: -84.303 flat angles P-C4'-P energy: -43.352 tors. eta vs tors. theta energy: -89.691 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1165.498574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.498574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.133985 (E_RNA) where: Base-Base interactions energy: -801.783 where: short stacking energy: -306.263 Base-Backbone interact. energy: 2.494 local terms energy: -373.845105 where: bonds (distance) C4'-P energy: -86.171 bonds (distance) P-C4' energy: -77.952 flat angles C4'-P-C4' energy: -83.056 flat angles P-C4'-P energy: -51.098 tors. eta vs tors. theta energy: -75.568 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: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1079.161841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.161841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.001279 (E_RNA) where: Base-Base interactions energy: -753.470 where: short stacking energy: -293.070 Base-Backbone interact. energy: -1.273 local terms energy: -333.257768 where: bonds (distance) C4'-P energy: -79.675 bonds (distance) P-C4' energy: -64.167 flat angles C4'-P-C4' energy: -79.084 flat angles P-C4'-P energy: -48.499 tors. eta vs tors. theta energy: -61.833 Dist. restrs. and SS energy: 8.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1002.332238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.332238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.784023 (E_RNA) where: Base-Base interactions energy: -707.424 where: short stacking energy: -273.506 Base-Backbone interact. energy: -1.043 local terms energy: -304.316733 where: bonds (distance) C4'-P energy: -77.385 bonds (distance) P-C4' energy: -73.125 flat angles C4'-P-C4' energy: -61.407 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -60.286 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: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1589.138644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.138644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.563904 (E_RNA) where: Base-Base interactions energy: -1117.345 where: short stacking energy: -415.683 Base-Backbone interact. energy: -4.085 local terms energy: -469.133631 where: bonds (distance) C4'-P energy: -99.768 bonds (distance) P-C4' energy: -86.160 flat angles C4'-P-C4' energy: -98.932 flat angles P-C4'-P energy: -73.950 tors. eta vs tors. theta energy: -110.323 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1630.914224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.914224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.666640 (E_RNA) where: Base-Base interactions energy: -1151.135 where: short stacking energy: -430.362 Base-Backbone interact. energy: -3.622 local terms energy: -481.909830 where: bonds (distance) C4'-P energy: -92.990 bonds (distance) P-C4' energy: -90.158 flat angles C4'-P-C4' energy: -108.499 flat angles P-C4'-P energy: -73.043 tors. eta vs tors. theta energy: -117.220 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1557.921838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.921838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.602306 (E_RNA) where: Base-Base interactions energy: -1087.776 where: short stacking energy: -408.694 Base-Backbone interact. energy: -1.852 local terms energy: -468.974618 where: bonds (distance) C4'-P energy: -84.328 bonds (distance) P-C4' energy: -95.094 flat angles C4'-P-C4' energy: -104.655 flat angles P-C4'-P energy: -71.868 tors. eta vs tors. theta energy: -113.029 Dist. restrs. and SS energy: 0.680 (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: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1433.968993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.968993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.972769 (E_RNA) where: Base-Base interactions energy: -1017.478 where: short stacking energy: -388.362 Base-Backbone interact. energy: -0.183 local terms energy: -417.312083 where: bonds (distance) C4'-P energy: -73.349 bonds (distance) P-C4' energy: -87.314 flat angles C4'-P-C4' energy: -94.105 flat angles P-C4'-P energy: -64.937 tors. eta vs tors. theta energy: -97.607 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1426.007414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.007414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.986022 (E_RNA) where: Base-Base interactions energy: -994.386 where: short stacking energy: -403.754 Base-Backbone interact. energy: 3.689 local terms energy: -436.288966 where: bonds (distance) C4'-P energy: -86.833 bonds (distance) P-C4' energy: -82.675 flat angles C4'-P-C4' energy: -98.670 flat angles P-C4'-P energy: -54.738 tors. eta vs tors. theta energy: -113.373 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1362.353092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.353092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.956343 (E_RNA) where: Base-Base interactions energy: -974.542 where: short stacking energy: -378.584 Base-Backbone interact. energy: 0.135 local terms energy: -389.549268 where: bonds (distance) C4'-P energy: -82.580 bonds (distance) P-C4' energy: -86.940 flat angles C4'-P-C4' energy: -68.669 flat angles P-C4'-P energy: -57.553 tors. eta vs tors. theta energy: -93.806 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1249.344968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.344968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.351613 (E_RNA) where: Base-Base interactions energy: -874.832 where: short stacking energy: -382.849 Base-Backbone interact. energy: 2.070 local terms energy: -388.589424 where: bonds (distance) C4'-P energy: -72.628 bonds (distance) P-C4' energy: -84.292 flat angles C4'-P-C4' energy: -82.564 flat angles P-C4'-P energy: -55.046 tors. eta vs tors. theta energy: -94.060 Dist. restrs. and SS energy: 12.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1120.510466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.510466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.237042 (E_RNA) where: Base-Base interactions energy: -797.773 where: short stacking energy: -303.902 Base-Backbone interact. energy: -2.987 local terms energy: -324.477147 where: bonds (distance) C4'-P energy: -61.670 bonds (distance) P-C4' energy: -67.128 flat angles C4'-P-C4' energy: -84.180 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -77.648 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: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1167.692711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.692711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.160964 (E_RNA) where: Base-Base interactions energy: -818.477 where: short stacking energy: -328.631 Base-Backbone interact. energy: 9.067 local terms energy: -360.751156 where: bonds (distance) C4'-P energy: -75.731 bonds (distance) P-C4' energy: -70.563 flat angles C4'-P-C4' energy: -95.497 flat angles P-C4'-P energy: -44.427 tors. eta vs tors. theta energy: -74.534 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: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1021.451838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.451838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.501663 (E_RNA) where: Base-Base interactions energy: -699.752 where: short stacking energy: -288.692 Base-Backbone interact. energy: -0.079 local terms energy: -338.671499 where: bonds (distance) C4'-P energy: -76.082 bonds (distance) P-C4' energy: -81.431 flat angles C4'-P-C4' energy: -64.159 flat angles P-C4'-P energy: -52.688 tors. eta vs tors. theta energy: -64.311 Dist. restrs. and SS energy: 17.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1615.177534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.177534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.970188 (E_RNA) where: Base-Base interactions energy: -1124.712 where: short stacking energy: -428.694 Base-Backbone interact. energy: -1.765 local terms energy: -489.493688 where: bonds (distance) C4'-P energy: -93.310 bonds (distance) P-C4' energy: -103.622 flat angles C4'-P-C4' energy: -105.338 flat angles P-C4'-P energy: -71.728 tors. eta vs tors. theta energy: -115.495 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1606.020647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.020647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.848065 (E_RNA) where: Base-Base interactions energy: -1149.164 where: short stacking energy: -447.492 Base-Backbone interact. energy: -3.682 local terms energy: -458.001816 where: bonds (distance) C4'-P energy: -83.333 bonds (distance) P-C4' energy: -93.987 flat angles C4'-P-C4' energy: -98.119 flat angles P-C4'-P energy: -65.272 tors. eta vs tors. theta energy: -117.291 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1536.295418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.295418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.722562 (E_RNA) where: Base-Base interactions energy: -1085.287 where: short stacking energy: -436.143 Base-Backbone interact. energy: 2.200 local terms energy: -453.635319 where: bonds (distance) C4'-P energy: -87.826 bonds (distance) P-C4' energy: -84.750 flat angles C4'-P-C4' energy: -99.653 flat angles P-C4'-P energy: -69.225 tors. eta vs tors. theta energy: -112.181 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1456.037737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.037737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.804051 (E_RNA) where: Base-Base interactions energy: -1008.932 where: short stacking energy: -401.434 Base-Backbone interact. energy: -1.840 local terms energy: -446.031933 where: bonds (distance) C4'-P energy: -90.586 bonds (distance) P-C4' energy: -91.673 flat angles C4'-P-C4' energy: -104.407 flat angles P-C4'-P energy: -58.818 tors. eta vs tors. theta energy: -100.548 Dist. restrs. and SS energy: 0.766 (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: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1397.171083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.171083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.323362 (E_RNA) where: Base-Base interactions energy: -964.628 where: short stacking energy: -391.061 Base-Backbone interact. energy: -1.792 local terms energy: -431.904059 where: bonds (distance) C4'-P energy: -89.018 bonds (distance) P-C4' energy: -100.084 flat angles C4'-P-C4' energy: -83.808 flat angles P-C4'-P energy: -54.461 tors. eta vs tors. theta energy: -104.534 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1339.258345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.258345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.112683 (E_RNA) where: Base-Base interactions energy: -939.273 where: short stacking energy: -369.257 Base-Backbone interact. energy: -0.611 local terms energy: -400.228055 where: bonds (distance) C4'-P energy: -92.265 bonds (distance) P-C4' energy: -76.727 flat angles C4'-P-C4' energy: -79.232 flat angles P-C4'-P energy: -57.598 tors. eta vs tors. theta energy: -94.406 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1268.906680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.906680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.266274 (E_RNA) where: Base-Base interactions energy: -864.882 where: short stacking energy: -339.787 Base-Backbone interact. energy: 2.522 local terms energy: -410.906068 where: bonds (distance) C4'-P energy: -81.482 bonds (distance) P-C4' energy: -88.139 flat angles C4'-P-C4' energy: -87.694 flat angles P-C4'-P energy: -63.538 tors. eta vs tors. theta energy: -90.053 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1138.441014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.441014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.751137 (E_RNA) where: Base-Base interactions energy: -796.667 where: short stacking energy: -315.457 Base-Backbone interact. energy: 0.996 local terms energy: -350.080425 where: bonds (distance) C4'-P energy: -67.504 bonds (distance) P-C4' energy: -61.927 flat angles C4'-P-C4' energy: -91.828 flat angles P-C4'-P energy: -51.181 tors. eta vs tors. theta energy: -77.642 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: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1157.468323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.468323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.041764 (E_RNA) where: Base-Base interactions energy: -798.443 where: short stacking energy: -303.296 Base-Backbone interact. energy: 2.030 local terms energy: -365.628679 where: bonds (distance) C4'-P energy: -74.776 bonds (distance) P-C4' energy: -74.968 flat angles C4'-P-C4' energy: -88.294 flat angles P-C4'-P energy: -48.244 tors. eta vs tors. theta energy: -79.347 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: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -996.123423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.123423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.209261 (E_RNA) where: Base-Base interactions energy: -700.493 where: short stacking energy: -270.511 Base-Backbone interact. energy: -2.376 local terms energy: -308.340562 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -78.528 flat angles C4'-P-C4' energy: -75.237 flat angles P-C4'-P energy: -48.441 tors. eta vs tors. theta energy: -59.463 Dist. restrs. and SS energy: 15.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1610.545638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.545638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.269686 (E_RNA) where: Base-Base interactions energy: -1145.358 where: short stacking energy: -423.483 Base-Backbone interact. energy: -3.581 local terms energy: -463.330386 where: bonds (distance) C4'-P energy: -96.323 bonds (distance) P-C4' energy: -88.476 flat angles C4'-P-C4' energy: -100.780 flat angles P-C4'-P energy: -65.035 tors. eta vs tors. theta energy: -112.716 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1647.274275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.274275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.958466 (E_RNA) where: Base-Base interactions energy: -1171.063 where: short stacking energy: -439.863 Base-Backbone interact. energy: -0.266 local terms energy: -480.629686 where: bonds (distance) C4'-P energy: -94.003 bonds (distance) P-C4' energy: -96.742 flat angles C4'-P-C4' energy: -108.299 flat angles P-C4'-P energy: -64.237 tors. eta vs tors. theta energy: -117.348 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1555.175329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.175329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.741370 (E_RNA) where: Base-Base interactions energy: -1089.451 where: short stacking energy: -422.304 Base-Backbone interact. energy: -0.797 local terms energy: -465.493793 where: bonds (distance) C4'-P energy: -76.710 bonds (distance) P-C4' energy: -103.489 flat angles C4'-P-C4' energy: -103.420 flat angles P-C4'-P energy: -60.124 tors. eta vs tors. theta energy: -121.751 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1405.474036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.474036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.458862 (E_RNA) where: Base-Base interactions energy: -990.823 where: short stacking energy: -359.658 Base-Backbone interact. energy: -2.127 local terms energy: -413.508708 where: bonds (distance) C4'-P energy: -77.240 bonds (distance) P-C4' energy: -85.979 flat angles C4'-P-C4' energy: -101.470 flat angles P-C4'-P energy: -67.026 tors. eta vs tors. theta energy: -81.793 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1386.097665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.097665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.748157 (E_RNA) where: Base-Base interactions energy: -972.628 where: short stacking energy: -390.577 Base-Backbone interact. energy: -1.906 local terms energy: -413.213879 where: bonds (distance) C4'-P energy: -70.451 bonds (distance) P-C4' energy: -87.638 flat angles C4'-P-C4' energy: -88.985 flat angles P-C4'-P energy: -51.579 tors. eta vs tors. theta energy: -114.561 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1326.961293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.961293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.709921 (E_RNA) where: Base-Base interactions energy: -942.021 where: short stacking energy: -353.575 Base-Backbone interact. energy: 6.190 local terms energy: -392.879042 where: bonds (distance) C4'-P energy: -71.609 bonds (distance) P-C4' energy: -83.803 flat angles C4'-P-C4' energy: -90.325 flat angles P-C4'-P energy: -57.510 tors. eta vs tors. theta energy: -89.632 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1235.893385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.893385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.460765 (E_RNA) where: Base-Base interactions energy: -852.278 where: short stacking energy: -334.108 Base-Backbone interact. energy: -2.336 local terms energy: -384.846303 where: bonds (distance) C4'-P energy: -74.063 bonds (distance) P-C4' energy: -84.985 flat angles C4'-P-C4' energy: -80.460 flat angles P-C4'-P energy: -59.926 tors. eta vs tors. theta energy: -85.412 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: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1179.344486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.344486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.874948 (E_RNA) where: Base-Base interactions energy: -807.945 where: short stacking energy: -310.945 Base-Backbone interact. energy: -1.288 local terms energy: -378.641868 where: bonds (distance) C4'-P energy: -83.224 bonds (distance) P-C4' energy: -87.269 flat angles C4'-P-C4' energy: -77.566 flat angles P-C4'-P energy: -52.761 tors. eta vs tors. theta energy: -77.821 Dist. restrs. and SS energy: 8.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1087.045086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.045086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.089553 (E_RNA) where: Base-Base interactions energy: -747.474 where: short stacking energy: -307.604 Base-Backbone interact. energy: -0.371 local terms energy: -350.243923 where: bonds (distance) C4'-P energy: -65.460 bonds (distance) P-C4' energy: -70.905 flat angles C4'-P-C4' energy: -91.803 flat angles P-C4'-P energy: -51.220 tors. eta vs tors. theta energy: -70.855 Dist. restrs. and SS energy: 11.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -983.570050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.570050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.012041 (E_RNA) where: Base-Base interactions energy: -674.179 where: short stacking energy: -269.518 Base-Backbone interact. energy: -0.654 local terms energy: -321.178203 where: bonds (distance) C4'-P energy: -69.488 bonds (distance) P-C4' energy: -85.471 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -48.253 tors. eta vs tors. theta energy: -56.994 Dist. restrs. and SS energy: 12.442 (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: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1655.626447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.626447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.682235 (E_RNA) where: Base-Base interactions energy: -1189.180 where: short stacking energy: -443.480 Base-Backbone interact. energy: -0.581 local terms energy: -470.920562 where: bonds (distance) C4'-P energy: -80.887 bonds (distance) P-C4' energy: -96.203 flat angles C4'-P-C4' energy: -102.072 flat angles P-C4'-P energy: -65.643 tors. eta vs tors. theta energy: -126.116 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1595.069587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.069587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.755064 (E_RNA) where: Base-Base interactions energy: -1124.603 where: short stacking energy: -440.501 Base-Backbone interact. energy: -3.447 local terms energy: -468.704461 where: bonds (distance) C4'-P energy: -87.332 bonds (distance) P-C4' energy: -90.361 flat angles C4'-P-C4' energy: -103.462 flat angles P-C4'-P energy: -67.998 tors. eta vs tors. theta energy: -119.551 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: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1566.090558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.090558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.118140 (E_RNA) where: Base-Base interactions energy: -1120.302 where: short stacking energy: -431.467 Base-Backbone interact. energy: -2.065 local terms energy: -444.751360 where: bonds (distance) C4'-P energy: -94.214 bonds (distance) P-C4' energy: -81.735 flat angles C4'-P-C4' energy: -87.427 flat angles P-C4'-P energy: -63.807 tors. eta vs tors. theta energy: -117.568 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1397.754806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.754806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.177793 (E_RNA) where: Base-Base interactions energy: -983.598 where: short stacking energy: -390.879 Base-Backbone interact. energy: -0.869 local terms energy: -414.710031 where: bonds (distance) C4'-P energy: -80.654 bonds (distance) P-C4' energy: -72.901 flat angles C4'-P-C4' energy: -95.987 flat angles P-C4'-P energy: -58.505 tors. eta vs tors. theta energy: -106.662 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: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1371.524494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.524494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.646530 (E_RNA) where: Base-Base interactions energy: -963.606 where: short stacking energy: -371.601 Base-Backbone interact. energy: 3.960 local terms energy: -413.001182 where: bonds (distance) C4'-P energy: -84.374 bonds (distance) P-C4' energy: -84.915 flat angles C4'-P-C4' energy: -83.694 flat angles P-C4'-P energy: -54.087 tors. eta vs tors. theta energy: -105.931 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1342.162195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.162195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.851188 (E_RNA) where: Base-Base interactions energy: -938.768 where: short stacking energy: -363.290 Base-Backbone interact. energy: 0.237 local terms energy: -405.320441 where: bonds (distance) C4'-P energy: -76.518 bonds (distance) P-C4' energy: -89.165 flat angles C4'-P-C4' energy: -98.136 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -90.816 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1261.641616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.641616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.344658 (E_RNA) where: Base-Base interactions energy: -895.259 where: short stacking energy: -357.903 Base-Backbone interact. energy: 2.624 local terms energy: -378.709782 where: bonds (distance) C4'-P energy: -72.084 bonds (distance) P-C4' energy: -89.011 flat angles C4'-P-C4' energy: -95.361 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -87.514 Dist. restrs. and SS energy: 9.703 (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: 276 Temperature: 1.250000 Total energy: -1211.170520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.170520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.470496 (E_RNA) where: Base-Base interactions energy: -855.559 where: short stacking energy: -333.519 Base-Backbone interact. energy: -0.246 local terms energy: -364.665857 where: bonds (distance) C4'-P energy: -76.849 bonds (distance) P-C4' energy: -78.891 flat angles C4'-P-C4' energy: -81.953 flat angles P-C4'-P energy: -46.433 tors. eta vs tors. theta energy: -80.540 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: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1096.117970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.117970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.312701 (E_RNA) where: Base-Base interactions energy: -753.832 where: short stacking energy: -309.688 Base-Backbone interact. energy: 2.639 local terms energy: -357.118859 where: bonds (distance) C4'-P energy: -77.805 bonds (distance) P-C4' energy: -77.135 flat angles C4'-P-C4' energy: -84.651 flat angles P-C4'-P energy: -51.127 tors. eta vs tors. theta energy: -66.400 Dist. restrs. and SS energy: 12.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1028.369733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.369733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.622132 (E_RNA) where: Base-Base interactions energy: -722.738 where: short stacking energy: -266.402 Base-Backbone interact. energy: 0.838 local terms energy: -314.722967 where: bonds (distance) C4'-P energy: -64.034 bonds (distance) P-C4' energy: -62.497 flat angles C4'-P-C4' energy: -73.661 flat angles P-C4'-P energy: -64.116 tors. eta vs tors. theta energy: -50.415 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: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1655.277183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.277183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.088651 (E_RNA) where: Base-Base interactions energy: -1181.367 where: short stacking energy: -436.093 Base-Backbone interact. energy: -3.243 local terms energy: -475.478720 where: bonds (distance) C4'-P energy: -88.700 bonds (distance) P-C4' energy: -83.978 flat angles C4'-P-C4' energy: -102.235 flat angles P-C4'-P energy: -73.148 tors. eta vs tors. theta energy: -127.418 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1582.079432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.079432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.366854 (E_RNA) where: Base-Base interactions energy: -1119.576 where: short stacking energy: -425.277 Base-Backbone interact. energy: -3.036 local terms energy: -459.755045 where: bonds (distance) C4'-P energy: -85.170 bonds (distance) P-C4' energy: -93.249 flat angles C4'-P-C4' energy: -99.992 flat angles P-C4'-P energy: -54.591 tors. eta vs tors. theta energy: -126.753 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1549.898988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.898988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.986512 (E_RNA) where: Base-Base interactions energy: -1105.043 where: short stacking energy: -437.414 Base-Backbone interact. energy: 1.057 local terms energy: -448.000724 where: bonds (distance) C4'-P energy: -77.282 bonds (distance) P-C4' energy: -85.933 flat angles C4'-P-C4' energy: -101.844 flat angles P-C4'-P energy: -62.657 tors. eta vs tors. theta energy: -120.285 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1426.730879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.730879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.785025 (E_RNA) where: Base-Base interactions energy: -991.274 where: short stacking energy: -388.675 Base-Backbone interact. energy: -1.181 local terms energy: -435.330900 where: bonds (distance) C4'-P energy: -97.293 bonds (distance) P-C4' energy: -78.244 flat angles C4'-P-C4' energy: -94.076 flat angles P-C4'-P energy: -62.504 tors. eta vs tors. theta energy: -103.215 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: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1364.207472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.207472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.122119 (E_RNA) where: Base-Base interactions energy: -947.504 where: short stacking energy: -361.638 Base-Backbone interact. energy: 2.488 local terms energy: -420.106218 where: bonds (distance) C4'-P energy: -81.804 bonds (distance) P-C4' energy: -94.263 flat angles C4'-P-C4' energy: -89.108 flat angles P-C4'-P energy: -62.056 tors. eta vs tors. theta energy: -92.874 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1280.381407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.381407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.025650 (E_RNA) where: Base-Base interactions energy: -902.164 where: short stacking energy: -360.139 Base-Backbone interact. energy: -1.429 local terms energy: -379.432771 where: bonds (distance) C4'-P energy: -70.963 bonds (distance) P-C4' energy: -71.842 flat angles C4'-P-C4' energy: -81.521 flat angles P-C4'-P energy: -52.715 tors. eta vs tors. theta energy: -102.391 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: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1307.627743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.627743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.788175 (E_RNA) where: Base-Base interactions energy: -913.043 where: short stacking energy: -362.969 Base-Backbone interact. energy: 0.910 local terms energy: -397.655653 where: bonds (distance) C4'-P energy: -86.934 bonds (distance) P-C4' energy: -76.748 flat angles C4'-P-C4' energy: -91.607 flat angles P-C4'-P energy: -54.638 tors. eta vs tors. theta energy: -87.729 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: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1199.525151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.525151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.969323 (E_RNA) where: Base-Base interactions energy: -850.150 where: short stacking energy: -332.375 Base-Backbone interact. energy: -0.020 local terms energy: -356.798874 where: bonds (distance) C4'-P energy: -72.155 bonds (distance) P-C4' energy: -62.979 flat angles C4'-P-C4' energy: -87.639 flat angles P-C4'-P energy: -54.306 tors. eta vs tors. theta energy: -79.719 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1100.794901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.794901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.051066 (E_RNA) where: Base-Base interactions energy: -779.374 where: short stacking energy: -304.465 Base-Backbone interact. energy: -3.025 local terms energy: -323.651411 where: bonds (distance) C4'-P energy: -58.810 bonds (distance) P-C4' energy: -76.203 flat angles C4'-P-C4' energy: -88.582 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -56.761 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: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1073.711391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.711391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.611807 (E_RNA) where: Base-Base interactions energy: -733.863 where: short stacking energy: -270.321 Base-Backbone interact. energy: 5.400 local terms energy: -350.148280 where: bonds (distance) C4'-P energy: -86.829 bonds (distance) P-C4' energy: -72.189 flat angles C4'-P-C4' energy: -82.306 flat angles P-C4'-P energy: -44.211 tors. eta vs tors. theta energy: -64.613 Dist. restrs. and SS energy: 4.900 (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: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1651.003222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.003222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.638186 (E_RNA) where: Base-Base interactions energy: -1176.269 where: short stacking energy: -454.530 Base-Backbone interact. energy: -4.833 local terms energy: -474.535678 where: bonds (distance) C4'-P energy: -96.638 bonds (distance) P-C4' energy: -79.958 flat angles C4'-P-C4' energy: -100.430 flat angles P-C4'-P energy: -72.699 tors. eta vs tors. theta energy: -124.811 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1574.072847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.072847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.243255 (E_RNA) where: Base-Base interactions energy: -1105.404 where: short stacking energy: -441.482 Base-Backbone interact. energy: -2.220 local terms energy: -467.619206 where: bonds (distance) C4'-P energy: -80.423 bonds (distance) P-C4' energy: -83.999 flat angles C4'-P-C4' energy: -103.588 flat angles P-C4'-P energy: -74.106 tors. eta vs tors. theta energy: -125.503 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1555.359333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.359333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.412975 (E_RNA) where: Base-Base interactions energy: -1101.083 where: short stacking energy: -431.314 Base-Backbone interact. energy: -3.371 local terms energy: -451.958121 where: bonds (distance) C4'-P energy: -77.191 bonds (distance) P-C4' energy: -83.219 flat angles C4'-P-C4' energy: -99.998 flat angles P-C4'-P energy: -72.664 tors. eta vs tors. theta energy: -118.886 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: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1437.960373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.960373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.683039 (E_RNA) where: Base-Base interactions energy: -1026.907 where: short stacking energy: -392.506 Base-Backbone interact. energy: -1.278 local terms energy: -410.498764 where: bonds (distance) C4'-P energy: -84.583 bonds (distance) P-C4' energy: -87.068 flat angles C4'-P-C4' energy: -90.450 flat angles P-C4'-P energy: -46.701 tors. eta vs tors. theta energy: -101.697 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1367.336482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.336482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.846627 (E_RNA) where: Base-Base interactions energy: -941.900 where: short stacking energy: -366.972 Base-Backbone interact. energy: -3.009 local terms energy: -422.937716 where: bonds (distance) C4'-P energy: -74.552 bonds (distance) P-C4' energy: -86.185 flat angles C4'-P-C4' energy: -95.335 flat angles P-C4'-P energy: -78.267 tors. eta vs tors. theta energy: -88.599 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1273.285328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.285328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.091060 (E_RNA) where: Base-Base interactions energy: -917.202 where: short stacking energy: -370.367 Base-Backbone interact. energy: -3.147 local terms energy: -355.742797 where: bonds (distance) C4'-P energy: -78.572 bonds (distance) P-C4' energy: -61.603 flat angles C4'-P-C4' energy: -86.277 flat angles P-C4'-P energy: -48.109 tors. eta vs tors. theta energy: -81.182 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1217.265548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.265548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.529914 (E_RNA) where: Base-Base interactions energy: -840.481 where: short stacking energy: -334.440 Base-Backbone interact. energy: -1.087 local terms energy: -383.961938 where: bonds (distance) C4'-P energy: -73.895 bonds (distance) P-C4' energy: -86.320 flat angles C4'-P-C4' energy: -91.232 flat angles P-C4'-P energy: -55.099 tors. eta vs tors. theta energy: -77.416 Dist. restrs. and SS energy: 8.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1266.112613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.112613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.137953 (E_RNA) where: Base-Base interactions energy: -909.862 where: short stacking energy: -339.787 Base-Backbone interact. energy: 0.712 local terms energy: -358.987546 where: bonds (distance) C4'-P energy: -58.164 bonds (distance) P-C4' energy: -77.175 flat angles C4'-P-C4' energy: -85.661 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -92.843 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1095.344578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.344578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.214886 (E_RNA) where: Base-Base interactions energy: -762.330 where: short stacking energy: -295.647 Base-Backbone interact. energy: 2.682 local terms energy: -345.566798 where: bonds (distance) C4'-P energy: -64.224 bonds (distance) P-C4' energy: -85.603 flat angles C4'-P-C4' energy: -85.488 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -68.688 Dist. restrs. and SS energy: 9.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1033.063784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.063784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.931259 (E_RNA) where: Base-Base interactions energy: -734.853 where: short stacking energy: -274.903 Base-Backbone interact. energy: -0.566 local terms energy: -304.512825 where: bonds (distance) C4'-P energy: -57.668 bonds (distance) P-C4' energy: -67.177 flat angles C4'-P-C4' energy: -68.383 flat angles P-C4'-P energy: -49.218 tors. eta vs tors. theta energy: -62.067 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: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1641.971114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.971114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.956590 (E_RNA) where: Base-Base interactions energy: -1168.691 where: short stacking energy: -423.274 Base-Backbone interact. energy: -1.100 local terms energy: -478.165514 where: bonds (distance) C4'-P energy: -85.146 bonds (distance) P-C4' energy: -96.553 flat angles C4'-P-C4' energy: -103.896 flat angles P-C4'-P energy: -74.149 tors. eta vs tors. theta energy: -118.422 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1583.103695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.103695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.088155 (E_RNA) where: Base-Base interactions energy: -1124.311 where: short stacking energy: -434.049 Base-Backbone interact. energy: -0.269 local terms energy: -459.508254 where: bonds (distance) C4'-P energy: -87.098 bonds (distance) P-C4' energy: -88.205 flat angles C4'-P-C4' energy: -101.382 flat angles P-C4'-P energy: -64.159 tors. eta vs tors. theta energy: -118.664 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: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1548.152519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.152519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.296580 (E_RNA) where: Base-Base interactions energy: -1088.585 where: short stacking energy: -403.892 Base-Backbone interact. energy: 6.805 local terms energy: -468.515918 where: bonds (distance) C4'-P energy: -87.750 bonds (distance) P-C4' energy: -92.074 flat angles C4'-P-C4' energy: -105.858 flat angles P-C4'-P energy: -72.208 tors. eta vs tors. theta energy: -110.626 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1443.286005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.286005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.418095 (E_RNA) where: Base-Base interactions energy: -1017.110 where: short stacking energy: -398.866 Base-Backbone interact. energy: -4.034 local terms energy: -423.273476 where: bonds (distance) C4'-P energy: -84.511 bonds (distance) P-C4' energy: -70.573 flat angles C4'-P-C4' energy: -97.356 flat angles P-C4'-P energy: -67.954 tors. eta vs tors. theta energy: -102.879 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1341.843358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.843358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.062291 (E_RNA) where: Base-Base interactions energy: -945.606 where: short stacking energy: -363.018 Base-Backbone interact. energy: -1.353 local terms energy: -396.103287 where: bonds (distance) C4'-P energy: -76.894 bonds (distance) P-C4' energy: -87.252 flat angles C4'-P-C4' energy: -88.269 flat angles P-C4'-P energy: -50.791 tors. eta vs tors. theta energy: -92.896 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1293.132175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.132175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.439494 (E_RNA) where: Base-Base interactions energy: -904.021 where: short stacking energy: -342.005 Base-Backbone interact. energy: -2.676 local terms energy: -396.742057 where: bonds (distance) C4'-P energy: -83.495 bonds (distance) P-C4' energy: -81.528 flat angles C4'-P-C4' energy: -91.050 flat angles P-C4'-P energy: -58.441 tors. eta vs tors. theta energy: -82.228 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: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1228.351250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.351250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.627296 (E_RNA) where: Base-Base interactions energy: -857.986 where: short stacking energy: -352.497 Base-Backbone interact. energy: -0.963 local terms energy: -373.677600 where: bonds (distance) C4'-P energy: -63.636 bonds (distance) P-C4' energy: -79.086 flat angles C4'-P-C4' energy: -85.211 flat angles P-C4'-P energy: -60.324 tors. eta vs tors. theta energy: -85.420 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1207.354260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.354260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.064061 (E_RNA) where: Base-Base interactions energy: -840.275 where: short stacking energy: -329.813 Base-Backbone interact. energy: -1.003 local terms energy: -366.786824 where: bonds (distance) C4'-P energy: -67.010 bonds (distance) P-C4' energy: -74.529 flat angles C4'-P-C4' energy: -85.906 flat angles P-C4'-P energy: -55.754 tors. eta vs tors. theta energy: -83.587 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1110.210079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.210079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.067861 (E_RNA) where: Base-Base interactions energy: -768.577 where: short stacking energy: -289.442 Base-Backbone interact. energy: 0.150 local terms energy: -347.640801 where: bonds (distance) C4'-P energy: -74.485 bonds (distance) P-C4' energy: -80.162 flat angles C4'-P-C4' energy: -73.298 flat angles P-C4'-P energy: -49.602 tors. eta vs tors. theta energy: -70.094 Dist. restrs. and SS energy: 5.858 (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: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1059.961026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.961026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.365026 (E_RNA) where: Base-Base interactions energy: -751.320 where: short stacking energy: -274.671 Base-Backbone interact. energy: -2.832 local terms energy: -312.212580 where: bonds (distance) C4'-P energy: -64.951 bonds (distance) P-C4' energy: -74.727 flat angles C4'-P-C4' energy: -82.238 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -53.273 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: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1647.933581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.933581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.051659 (E_RNA) where: Base-Base interactions energy: -1164.348 where: short stacking energy: -444.628 Base-Backbone interact. energy: -1.968 local terms energy: -486.735329 where: bonds (distance) C4'-P energy: -102.021 bonds (distance) P-C4' energy: -89.912 flat angles C4'-P-C4' energy: -107.989 flat angles P-C4'-P energy: -63.386 tors. eta vs tors. theta energy: -123.428 Dist. restrs. and SS energy: 5.118 (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: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1549.589080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.589080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.084477 (E_RNA) where: Base-Base interactions energy: -1101.134 where: short stacking energy: -424.839 Base-Backbone interact. energy: -1.903 local terms energy: -447.047177 where: bonds (distance) C4'-P energy: -84.479 bonds (distance) P-C4' energy: -86.018 flat angles C4'-P-C4' energy: -100.078 flat angles P-C4'-P energy: -61.912 tors. eta vs tors. theta energy: -114.561 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1520.426633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.426633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.381251 (E_RNA) where: Base-Base interactions energy: -1082.774 where: short stacking energy: -423.758 Base-Backbone interact. energy: -1.220 local terms energy: -438.387527 where: bonds (distance) C4'-P energy: -85.024 bonds (distance) P-C4' energy: -86.516 flat angles C4'-P-C4' energy: -96.369 flat angles P-C4'-P energy: -64.376 tors. eta vs tors. theta energy: -106.103 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: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1433.625361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.625361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.381692 (E_RNA) where: Base-Base interactions energy: -1003.510 where: short stacking energy: -408.050 Base-Backbone interact. energy: -1.507 local terms energy: -429.364673 where: bonds (distance) C4'-P energy: -74.709 bonds (distance) P-C4' energy: -89.279 flat angles C4'-P-C4' energy: -87.638 flat angles P-C4'-P energy: -64.912 tors. eta vs tors. theta energy: -112.827 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1361.452871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.452871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.917151 (E_RNA) where: Base-Base interactions energy: -952.635 where: short stacking energy: -361.446 Base-Backbone interact. energy: -2.829 local terms energy: -407.453401 where: bonds (distance) C4'-P energy: -75.690 bonds (distance) P-C4' energy: -70.212 flat angles C4'-P-C4' energy: -96.053 flat angles P-C4'-P energy: -68.212 tors. eta vs tors. theta energy: -97.286 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1271.422834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.422834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.482284 (E_RNA) where: Base-Base interactions energy: -897.078 where: short stacking energy: -348.483 Base-Backbone interact. energy: -0.633 local terms energy: -380.770637 where: bonds (distance) C4'-P energy: -75.741 bonds (distance) P-C4' energy: -73.167 flat angles C4'-P-C4' energy: -96.607 flat angles P-C4'-P energy: -50.775 tors. eta vs tors. theta energy: -84.481 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: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1282.912047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.912047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.039576 (E_RNA) where: Base-Base interactions energy: -900.184 where: short stacking energy: -352.195 Base-Backbone interact. energy: -1.918 local terms energy: -381.938458 where: bonds (distance) C4'-P energy: -83.366 bonds (distance) P-C4' energy: -79.536 flat angles C4'-P-C4' energy: -86.649 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -91.468 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1210.418820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.418820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.583804 (E_RNA) where: Base-Base interactions energy: -862.376 where: short stacking energy: -336.244 Base-Backbone interact. energy: -2.646 local terms energy: -349.561710 where: bonds (distance) C4'-P energy: -70.519 bonds (distance) P-C4' energy: -76.124 flat angles C4'-P-C4' energy: -76.033 flat angles P-C4'-P energy: -47.375 tors. eta vs tors. theta energy: -79.510 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1054.923397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.923397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.241800 (E_RNA) where: Base-Base interactions energy: -746.162 where: short stacking energy: -300.656 Base-Backbone interact. energy: -2.146 local terms energy: -312.933999 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -85.884 flat angles C4'-P-C4' energy: -76.434 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -59.610 Dist. restrs. and SS energy: 6.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1073.234632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.234632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.631163 (E_RNA) where: Base-Base interactions energy: -741.177 where: short stacking energy: -279.046 Base-Backbone interact. energy: 0.466 local terms energy: -334.920184 where: bonds (distance) C4'-P energy: -65.318 bonds (distance) P-C4' energy: -84.369 flat angles C4'-P-C4' energy: -82.392 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -66.766 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: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1666.171285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.171285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.691310 (E_RNA) where: Base-Base interactions energy: -1166.082 where: short stacking energy: -452.400 Base-Backbone interact. energy: -3.122 local terms energy: -503.487158 where: bonds (distance) C4'-P energy: -95.858 bonds (distance) P-C4' energy: -93.903 flat angles C4'-P-C4' energy: -112.293 flat angles P-C4'-P energy: -73.348 tors. eta vs tors. theta energy: -128.085 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1562.272412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.272412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.565158 (E_RNA) where: Base-Base interactions energy: -1089.592 where: short stacking energy: -414.330 Base-Backbone interact. energy: -2.630 local terms energy: -471.343206 where: bonds (distance) C4'-P energy: -85.785 bonds (distance) P-C4' energy: -92.999 flat angles C4'-P-C4' energy: -102.685 flat angles P-C4'-P energy: -75.264 tors. eta vs tors. theta energy: -114.609 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1532.238005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.238005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.374816 (E_RNA) where: Base-Base interactions energy: -1080.643 where: short stacking energy: -404.991 Base-Backbone interact. energy: -0.695 local terms energy: -452.037313 where: bonds (distance) C4'-P energy: -97.640 bonds (distance) P-C4' energy: -90.064 flat angles C4'-P-C4' energy: -95.386 flat angles P-C4'-P energy: -59.957 tors. eta vs tors. theta energy: -108.990 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1412.856979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.856979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.517291 (E_RNA) where: Base-Base interactions energy: -971.840 where: short stacking energy: -389.024 Base-Backbone interact. energy: -5.312 local terms energy: -436.365934 where: bonds (distance) C4'-P energy: -91.925 bonds (distance) P-C4' energy: -86.169 flat angles C4'-P-C4' energy: -82.731 flat angles P-C4'-P energy: -66.706 tors. eta vs tors. theta energy: -108.835 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1358.234777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.234777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.408516 (E_RNA) where: Base-Base interactions energy: -942.515 where: short stacking energy: -368.364 Base-Backbone interact. energy: 2.249 local terms energy: -419.142544 where: bonds (distance) C4'-P energy: -86.856 bonds (distance) P-C4' energy: -89.999 flat angles C4'-P-C4' energy: -87.293 flat angles P-C4'-P energy: -68.192 tors. eta vs tors. theta energy: -86.802 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1292.302728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.302728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.925036 (E_RNA) where: Base-Base interactions energy: -907.818 where: short stacking energy: -373.635 Base-Backbone interact. energy: 0.129 local terms energy: -395.235850 where: bonds (distance) C4'-P energy: -78.254 bonds (distance) P-C4' energy: -86.367 flat angles C4'-P-C4' energy: -90.486 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -94.475 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: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1289.841641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.841641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.130856 (E_RNA) where: Base-Base interactions energy: -912.568 where: short stacking energy: -333.897 Base-Backbone interact. energy: -0.596 local terms energy: -377.966999 where: bonds (distance) C4'-P energy: -67.088 bonds (distance) P-C4' energy: -85.775 flat angles C4'-P-C4' energy: -92.224 flat angles P-C4'-P energy: -49.065 tors. eta vs tors. theta energy: -83.815 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1177.018847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.018847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.574354 (E_RNA) where: Base-Base interactions energy: -821.466 where: short stacking energy: -322.023 Base-Backbone interact. energy: -1.533 local terms energy: -362.574889 where: bonds (distance) C4'-P energy: -64.900 bonds (distance) P-C4' energy: -78.010 flat angles C4'-P-C4' energy: -87.681 flat angles P-C4'-P energy: -53.517 tors. eta vs tors. theta energy: -78.467 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1085.047548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.047548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.662239 (E_RNA) where: Base-Base interactions energy: -765.495 where: short stacking energy: -305.750 Base-Backbone interact. energy: -3.832 local terms energy: -321.335461 where: bonds (distance) C4'-P energy: -65.311 bonds (distance) P-C4' energy: -73.584 flat angles C4'-P-C4' energy: -68.038 flat angles P-C4'-P energy: -50.123 tors. eta vs tors. theta energy: -64.280 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1053.657479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.657479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.986736 (E_RNA) where: Base-Base interactions energy: -742.561 where: short stacking energy: -284.824 Base-Backbone interact. energy: -2.887 local terms energy: -317.539223 where: bonds (distance) C4'-P energy: -69.682 bonds (distance) P-C4' energy: -66.804 flat angles C4'-P-C4' energy: -85.876 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -53.048 Dist. restrs. and SS energy: 9.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1649.641616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.641616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.185104 (E_RNA) where: Base-Base interactions energy: -1184.155 where: short stacking energy: -460.407 Base-Backbone interact. energy: -2.475 local terms energy: -469.554730 where: bonds (distance) C4'-P energy: -86.373 bonds (distance) P-C4' energy: -90.628 flat angles C4'-P-C4' energy: -103.533 flat angles P-C4'-P energy: -65.452 tors. eta vs tors. theta energy: -123.569 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1546.414212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.414212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.949885 (E_RNA) where: Base-Base interactions energy: -1068.324 where: short stacking energy: -429.033 Base-Backbone interact. energy: -2.689 local terms energy: -475.936986 where: bonds (distance) C4'-P energy: -82.787 bonds (distance) P-C4' energy: -93.720 flat angles C4'-P-C4' energy: -106.570 flat angles P-C4'-P energy: -65.806 tors. eta vs tors. theta energy: -127.054 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1519.085966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.085966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.019274 (E_RNA) where: Base-Base interactions energy: -1115.470 where: short stacking energy: -410.764 Base-Backbone interact. energy: -2.294 local terms energy: -403.255059 where: bonds (distance) C4'-P energy: -78.337 bonds (distance) P-C4' energy: -75.332 flat angles C4'-P-C4' energy: -87.448 flat angles P-C4'-P energy: -56.071 tors. eta vs tors. theta energy: -106.068 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: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1451.965289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.965289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.832141 (E_RNA) where: Base-Base interactions energy: -1019.914 where: short stacking energy: -401.986 Base-Backbone interact. energy: -0.978 local terms energy: -431.940921 where: bonds (distance) C4'-P energy: -88.827 bonds (distance) P-C4' energy: -81.608 flat angles C4'-P-C4' energy: -95.037 flat angles P-C4'-P energy: -65.067 tors. eta vs tors. theta energy: -101.403 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1348.181094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.181094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.717136 (E_RNA) where: Base-Base interactions energy: -942.672 where: short stacking energy: -367.700 Base-Backbone interact. energy: -0.537 local terms energy: -409.507681 where: bonds (distance) C4'-P energy: -71.433 bonds (distance) P-C4' energy: -88.978 flat angles C4'-P-C4' energy: -88.593 flat angles P-C4'-P energy: -69.793 tors. eta vs tors. theta energy: -90.710 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1352.874486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.874486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.737748 (E_RNA) where: Base-Base interactions energy: -930.227 where: short stacking energy: -353.387 Base-Backbone interact. energy: 0.731 local terms energy: -424.241477 where: bonds (distance) C4'-P energy: -78.796 bonds (distance) P-C4' energy: -92.755 flat angles C4'-P-C4' energy: -101.874 flat angles P-C4'-P energy: -53.831 tors. eta vs tors. theta energy: -96.985 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1301.793999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.793999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.090275 (E_RNA) where: Base-Base interactions energy: -931.045 where: short stacking energy: -364.382 Base-Backbone interact. energy: -2.516 local terms energy: -369.529218 where: bonds (distance) C4'-P energy: -65.435 bonds (distance) P-C4' energy: -76.816 flat angles C4'-P-C4' energy: -83.335 flat angles P-C4'-P energy: -55.352 tors. eta vs tors. theta energy: -88.591 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1202.497301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.497301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.485667 (E_RNA) where: Base-Base interactions energy: -854.355 where: short stacking energy: -345.097 Base-Backbone interact. energy: -0.255 local terms energy: -357.876421 where: bonds (distance) C4'-P energy: -69.279 bonds (distance) P-C4' energy: -69.321 flat angles C4'-P-C4' energy: -79.044 flat angles P-C4'-P energy: -57.025 tors. eta vs tors. theta energy: -83.207 Dist. restrs. and SS energy: 9.988 (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: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1111.356544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.356544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.591092 (E_RNA) where: Base-Base interactions energy: -785.207 where: short stacking energy: -312.253 Base-Backbone interact. energy: 1.162 local terms energy: -333.546027 where: bonds (distance) C4'-P energy: -59.996 bonds (distance) P-C4' energy: -70.914 flat angles C4'-P-C4' energy: -82.291 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -74.038 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1043.091173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.091173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.876173 (E_RNA) where: Base-Base interactions energy: -730.139 where: short stacking energy: -288.416 Base-Backbone interact. energy: 2.691 local terms energy: -329.428459 where: bonds (distance) C4'-P energy: -83.110 bonds (distance) P-C4' energy: -81.876 flat angles C4'-P-C4' energy: -77.253 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 13.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1633.915020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.915020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.882333 (E_RNA) where: Base-Base interactions energy: -1157.001 where: short stacking energy: -433.134 Base-Backbone interact. energy: 0.526 local terms energy: -483.406946 where: bonds (distance) C4'-P energy: -94.005 bonds (distance) P-C4' energy: -98.468 flat angles C4'-P-C4' energy: -101.217 flat angles P-C4'-P energy: -71.414 tors. eta vs tors. theta energy: -118.303 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1587.200874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.200874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.959764 (E_RNA) where: Base-Base interactions energy: -1123.730 where: short stacking energy: -435.590 Base-Backbone interact. energy: -3.488 local terms energy: -460.741609 where: bonds (distance) C4'-P energy: -83.327 bonds (distance) P-C4' energy: -85.442 flat angles C4'-P-C4' energy: -97.327 flat angles P-C4'-P energy: -67.684 tors. eta vs tors. theta energy: -126.962 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: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1524.709353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.709353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.516502 (E_RNA) where: Base-Base interactions energy: -1072.434 where: short stacking energy: -415.439 Base-Backbone interact. energy: 0.253 local terms energy: -453.334882 where: bonds (distance) C4'-P energy: -91.929 bonds (distance) P-C4' energy: -92.419 flat angles C4'-P-C4' energy: -103.030 flat angles P-C4'-P energy: -66.701 tors. eta vs tors. theta energy: -99.257 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1430.285664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.285664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.379027 (E_RNA) where: Base-Base interactions energy: -996.946 where: short stacking energy: -391.632 Base-Backbone interact. energy: -4.199 local terms energy: -430.233754 where: bonds (distance) C4'-P energy: -83.077 bonds (distance) P-C4' energy: -71.738 flat angles C4'-P-C4' energy: -102.307 flat angles P-C4'-P energy: -62.859 tors. eta vs tors. theta energy: -110.252 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1323.042025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.042025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.871295 (E_RNA) where: Base-Base interactions energy: -913.930 where: short stacking energy: -371.842 Base-Backbone interact. energy: 2.228 local terms energy: -414.169263 where: bonds (distance) C4'-P energy: -86.155 bonds (distance) P-C4' energy: -76.055 flat angles C4'-P-C4' energy: -102.623 flat angles P-C4'-P energy: -52.008 tors. eta vs tors. theta energy: -97.328 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: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1318.497146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.497146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.014407 (E_RNA) where: Base-Base interactions energy: -920.964 where: short stacking energy: -353.036 Base-Backbone interact. energy: -1.517 local terms energy: -397.533147 where: bonds (distance) C4'-P energy: -64.490 bonds (distance) P-C4' energy: -83.274 flat angles C4'-P-C4' energy: -87.435 flat angles P-C4'-P energy: -65.085 tors. eta vs tors. theta energy: -97.249 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1279.926644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.926644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.625854 (E_RNA) where: Base-Base interactions energy: -897.382 where: short stacking energy: -349.691 Base-Backbone interact. energy: 2.509 local terms energy: -388.752699 where: bonds (distance) C4'-P energy: -70.737 bonds (distance) P-C4' energy: -90.118 flat angles C4'-P-C4' energy: -83.733 flat angles P-C4'-P energy: -59.523 tors. eta vs tors. theta energy: -84.641 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1172.637563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.637563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.209886 (E_RNA) where: Base-Base interactions energy: -809.757 where: short stacking energy: -320.992 Base-Backbone interact. energy: -3.464 local terms energy: -371.988338 where: bonds (distance) C4'-P energy: -79.007 bonds (distance) P-C4' energy: -82.798 flat angles C4'-P-C4' energy: -77.539 flat angles P-C4'-P energy: -54.822 tors. eta vs tors. theta energy: -77.822 Dist. restrs. and SS energy: 12.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1063.777935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.777935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.221135 (E_RNA) where: Base-Base interactions energy: -741.876 where: short stacking energy: -280.834 Base-Backbone interact. energy: 1.033 local terms energy: -337.378102 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -87.609 flat angles C4'-P-C4' energy: -73.307 flat angles P-C4'-P energy: -44.498 tors. eta vs tors. theta energy: -65.562 Dist. restrs. and SS energy: 14.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1011.151905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.151905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.423769 (E_RNA) where: Base-Base interactions energy: -720.504 where: short stacking energy: -267.821 Base-Backbone interact. energy: -3.253 local terms energy: -294.667371 where: bonds (distance) C4'-P energy: -64.761 bonds (distance) P-C4' energy: -79.741 flat angles C4'-P-C4' energy: -60.064 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -45.686 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: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1654.749334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.749334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.375933 (E_RNA) where: Base-Base interactions energy: -1166.418 where: short stacking energy: -435.342 Base-Backbone interact. energy: -3.061 local terms energy: -490.897869 where: bonds (distance) C4'-P energy: -93.365 bonds (distance) P-C4' energy: -91.441 flat angles C4'-P-C4' energy: -111.882 flat angles P-C4'-P energy: -67.975 tors. eta vs tors. theta energy: -126.235 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1579.819272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.819272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.908400 (E_RNA) where: Base-Base interactions energy: -1122.049 where: short stacking energy: -427.802 Base-Backbone interact. energy: -2.539 local terms energy: -456.320327 where: bonds (distance) C4'-P energy: -94.833 bonds (distance) P-C4' energy: -79.013 flat angles C4'-P-C4' energy: -96.862 flat angles P-C4'-P energy: -66.366 tors. eta vs tors. theta energy: -119.246 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1532.625342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.625342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.024941 (E_RNA) where: Base-Base interactions energy: -1093.644 where: short stacking energy: -424.840 Base-Backbone interact. energy: -1.440 local terms energy: -438.940546 where: bonds (distance) C4'-P energy: -81.819 bonds (distance) P-C4' energy: -91.997 flat angles C4'-P-C4' energy: -101.926 flat angles P-C4'-P energy: -60.566 tors. eta vs tors. theta energy: -102.632 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1427.148971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.148971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.405367 (E_RNA) where: Base-Base interactions energy: -962.150 where: short stacking energy: -403.216 Base-Backbone interact. energy: -1.499 local terms energy: -465.757197 where: bonds (distance) C4'-P energy: -91.930 bonds (distance) P-C4' energy: -96.378 flat angles C4'-P-C4' energy: -99.999 flat angles P-C4'-P energy: -68.824 tors. eta vs tors. theta energy: -108.627 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: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1333.503428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.503428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.881204 (E_RNA) where: Base-Base interactions energy: -925.681 where: short stacking energy: -357.822 Base-Backbone interact. energy: -0.729 local terms energy: -418.470934 where: bonds (distance) C4'-P energy: -81.067 bonds (distance) P-C4' energy: -80.076 flat angles C4'-P-C4' energy: -104.312 flat angles P-C4'-P energy: -67.373 tors. eta vs tors. theta energy: -85.643 Dist. restrs. and SS energy: 11.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1330.555094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.555094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.994391 (E_RNA) where: Base-Base interactions energy: -938.708 where: short stacking energy: -366.991 Base-Backbone interact. energy: -2.693 local terms energy: -390.593296 where: bonds (distance) C4'-P energy: -71.007 bonds (distance) P-C4' energy: -74.385 flat angles C4'-P-C4' energy: -95.351 flat angles P-C4'-P energy: -48.569 tors. eta vs tors. theta energy: -101.282 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1254.745969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.745969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.494861 (E_RNA) where: Base-Base interactions energy: -867.856 where: short stacking energy: -301.682 Base-Backbone interact. energy: -1.867 local terms energy: -386.771319 where: bonds (distance) C4'-P energy: -84.346 bonds (distance) P-C4' energy: -81.299 flat angles C4'-P-C4' energy: -89.473 flat angles P-C4'-P energy: -52.781 tors. eta vs tors. theta energy: -78.872 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1198.334033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.334033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.125966 (E_RNA) where: Base-Base interactions energy: -862.827 where: short stacking energy: -337.162 Base-Backbone interact. energy: 0.023 local terms energy: -343.322620 where: bonds (distance) C4'-P energy: -73.040 bonds (distance) P-C4' energy: -78.541 flat angles C4'-P-C4' energy: -61.870 flat angles P-C4'-P energy: -47.545 tors. eta vs tors. theta energy: -82.328 Dist. restrs. and SS energy: 7.792 (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: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1059.372022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.372022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.579797 (E_RNA) where: Base-Base interactions energy: -734.979 where: short stacking energy: -293.928 Base-Backbone interact. energy: -2.766 local terms energy: -332.835271 where: bonds (distance) C4'-P energy: -59.322 bonds (distance) P-C4' energy: -86.631 flat angles C4'-P-C4' energy: -69.568 flat angles P-C4'-P energy: -46.260 tors. eta vs tors. theta energy: -71.054 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: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -977.570689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.570689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.845580 (E_RNA) where: Base-Base interactions energy: -668.084 where: short stacking energy: -281.662 Base-Backbone interact. energy: 1.095 local terms energy: -322.856631 where: bonds (distance) C4'-P energy: -81.167 bonds (distance) P-C4' energy: -71.838 flat angles C4'-P-C4' energy: -72.706 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -56.810 Dist. restrs. and SS energy: 12.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1647.914293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.914293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.090970 (E_RNA) where: Base-Base interactions energy: -1168.903 where: short stacking energy: -437.171 Base-Backbone interact. energy: -2.876 local terms energy: -479.311509 where: bonds (distance) C4'-P energy: -92.633 bonds (distance) P-C4' energy: -100.057 flat angles C4'-P-C4' energy: -102.344 flat angles P-C4'-P energy: -63.130 tors. eta vs tors. theta energy: -121.146 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1583.369555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.369555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.458004 (E_RNA) where: Base-Base interactions energy: -1128.162 where: short stacking energy: -420.770 Base-Backbone interact. energy: -0.215 local terms energy: -456.081697 where: bonds (distance) C4'-P energy: -80.939 bonds (distance) P-C4' energy: -97.371 flat angles C4'-P-C4' energy: -102.754 flat angles P-C4'-P energy: -59.890 tors. eta vs tors. theta energy: -115.127 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1559.431905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.431905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.911410 (E_RNA) where: Base-Base interactions energy: -1093.537 where: short stacking energy: -429.469 Base-Backbone interact. energy: -2.405 local terms energy: -463.969676 where: bonds (distance) C4'-P energy: -88.134 bonds (distance) P-C4' energy: -94.096 flat angles C4'-P-C4' energy: -102.113 flat angles P-C4'-P energy: -60.943 tors. eta vs tors. theta energy: -118.682 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1404.448536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.448536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.902113 (E_RNA) where: Base-Base interactions energy: -999.083 where: short stacking energy: -400.219 Base-Backbone interact. energy: -1.391 local terms energy: -406.428218 where: bonds (distance) C4'-P energy: -82.111 bonds (distance) P-C4' energy: -76.383 flat angles C4'-P-C4' energy: -92.120 flat angles P-C4'-P energy: -51.452 tors. eta vs tors. theta energy: -104.362 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: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1358.369628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.369628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.581809 (E_RNA) where: Base-Base interactions energy: -942.950 where: short stacking energy: -404.339 Base-Backbone interact. energy: -4.478 local terms energy: -419.154693 where: bonds (distance) C4'-P energy: -86.786 bonds (distance) P-C4' energy: -86.926 flat angles C4'-P-C4' energy: -100.761 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -98.754 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: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1305.734557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.734557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.404357 (E_RNA) where: Base-Base interactions energy: -920.188 where: short stacking energy: -376.737 Base-Backbone interact. energy: -1.480 local terms energy: -384.736438 where: bonds (distance) C4'-P energy: -74.674 bonds (distance) P-C4' energy: -72.853 flat angles C4'-P-C4' energy: -86.940 flat angles P-C4'-P energy: -55.157 tors. eta vs tors. theta energy: -95.112 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1300.583286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.583286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.236590 (E_RNA) where: Base-Base interactions energy: -918.019 where: short stacking energy: -344.386 Base-Backbone interact. energy: -0.178 local terms energy: -384.039510 where: bonds (distance) C4'-P energy: -83.305 bonds (distance) P-C4' energy: -73.843 flat angles C4'-P-C4' energy: -97.471 flat angles P-C4'-P energy: -51.982 tors. eta vs tors. theta energy: -77.438 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: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1224.235248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.235248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.492532 (E_RNA) where: Base-Base interactions energy: -841.038 where: short stacking energy: -352.006 Base-Backbone interact. energy: -0.886 local terms energy: -392.569193 where: bonds (distance) C4'-P energy: -71.873 bonds (distance) P-C4' energy: -92.740 flat angles C4'-P-C4' energy: -88.420 flat angles P-C4'-P energy: -57.643 tors. eta vs tors. theta energy: -81.894 Dist. restrs. and SS energy: 10.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1077.116707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.116707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.215283 (E_RNA) where: Base-Base interactions energy: -754.778 where: short stacking energy: -290.532 Base-Backbone interact. energy: 2.598 local terms energy: -336.035803 where: bonds (distance) C4'-P energy: -72.360 bonds (distance) P-C4' energy: -83.922 flat angles C4'-P-C4' energy: -74.263 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -64.948 Dist. restrs. and SS energy: 11.099 (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: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1046.227276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.227276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.011502 (E_RNA) where: Base-Base interactions energy: -717.168 where: short stacking energy: -294.178 Base-Backbone interact. energy: -2.895 local terms energy: -335.949025 where: bonds (distance) C4'-P energy: -55.883 bonds (distance) P-C4' energy: -82.766 flat angles C4'-P-C4' energy: -82.233 flat angles P-C4'-P energy: -56.417 tors. eta vs tors. theta energy: -58.649 Dist. restrs. and SS energy: 9.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1652.447510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.447510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.468055 (E_RNA) where: Base-Base interactions energy: -1160.386 where: short stacking energy: -441.332 Base-Backbone interact. energy: -2.853 local terms energy: -495.229667 where: bonds (distance) C4'-P energy: -101.941 bonds (distance) P-C4' energy: -99.612 flat angles C4'-P-C4' energy: -104.038 flat angles P-C4'-P energy: -67.165 tors. eta vs tors. theta energy: -122.474 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1596.937100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.937100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.857975 (E_RNA) where: Base-Base interactions energy: -1140.284 where: short stacking energy: -433.390 Base-Backbone interact. energy: -1.411 local terms energy: -457.162863 where: bonds (distance) C4'-P energy: -88.551 bonds (distance) P-C4' energy: -97.328 flat angles C4'-P-C4' energy: -94.725 flat angles P-C4'-P energy: -64.100 tors. eta vs tors. theta energy: -112.460 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1545.498294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.498294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.222716 (E_RNA) where: Base-Base interactions energy: -1101.930 where: short stacking energy: -424.349 Base-Backbone interact. energy: 3.097 local terms energy: -447.390433 where: bonds (distance) C4'-P energy: -84.287 bonds (distance) P-C4' energy: -85.369 flat angles C4'-P-C4' energy: -94.734 flat angles P-C4'-P energy: -62.566 tors. eta vs tors. theta energy: -120.434 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1417.923310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.923310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.096933 (E_RNA) where: Base-Base interactions energy: -1005.772 where: short stacking energy: -377.381 Base-Backbone interact. energy: -2.991 local terms energy: -410.334178 where: bonds (distance) C4'-P energy: -84.894 bonds (distance) P-C4' energy: -90.027 flat angles C4'-P-C4' energy: -88.355 flat angles P-C4'-P energy: -52.246 tors. eta vs tors. theta energy: -94.812 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1317.672711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.672711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.632318 (E_RNA) where: Base-Base interactions energy: -933.225 where: short stacking energy: -375.740 Base-Backbone interact. energy: -1.667 local terms energy: -390.740071 where: bonds (distance) C4'-P energy: -74.591 bonds (distance) P-C4' energy: -77.956 flat angles C4'-P-C4' energy: -86.067 flat angles P-C4'-P energy: -52.492 tors. eta vs tors. theta energy: -99.634 Dist. restrs. and SS energy: 7.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1298.751283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.751283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.070095 (E_RNA) where: Base-Base interactions energy: -913.261 where: short stacking energy: -354.911 Base-Backbone interact. energy: -1.546 local terms energy: -385.263607 where: bonds (distance) C4'-P energy: -76.469 bonds (distance) P-C4' energy: -86.269 flat angles C4'-P-C4' energy: -92.648 flat angles P-C4'-P energy: -47.450 tors. eta vs tors. theta energy: -82.428 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1245.166732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.166732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.106544 (E_RNA) where: Base-Base interactions energy: -872.361 where: short stacking energy: -344.085 Base-Backbone interact. energy: -3.201 local terms energy: -374.544282 where: bonds (distance) C4'-P energy: -66.923 bonds (distance) P-C4' energy: -78.268 flat angles C4'-P-C4' energy: -86.319 flat angles P-C4'-P energy: -56.238 tors. eta vs tors. theta energy: -86.797 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1237.960117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.960117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.661580 (E_RNA) where: Base-Base interactions energy: -865.867 where: short stacking energy: -338.627 Base-Backbone interact. energy: -3.734 local terms energy: -370.060314 where: bonds (distance) C4'-P energy: -66.294 bonds (distance) P-C4' energy: -75.811 flat angles C4'-P-C4' energy: -88.126 flat angles P-C4'-P energy: -51.553 tors. eta vs tors. theta energy: -88.276 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: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1091.892724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.892724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.056996 (E_RNA) where: Base-Base interactions energy: -767.445 where: short stacking energy: -311.890 Base-Backbone interact. energy: -0.482 local terms energy: -334.130314 where: bonds (distance) C4'-P energy: -64.280 bonds (distance) P-C4' energy: -58.153 flat angles C4'-P-C4' energy: -95.669 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -73.896 Dist. restrs. and SS energy: 10.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1013.495924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.495924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.898536 (E_RNA) where: Base-Base interactions energy: -703.742 where: short stacking energy: -287.425 Base-Backbone interact. energy: -0.994 local terms energy: -323.161929 where: bonds (distance) C4'-P energy: -76.707 bonds (distance) P-C4' energy: -70.429 flat angles C4'-P-C4' energy: -78.641 flat angles P-C4'-P energy: -45.667 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 14.403 (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: 287 Temperature: 0.900000 Total energy: -1652.578324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.578324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.388223 (E_RNA) where: Base-Base interactions energy: -1155.866 where: short stacking energy: -450.062 Base-Backbone interact. energy: -2.456 local terms energy: -499.065700 where: bonds (distance) C4'-P energy: -97.807 bonds (distance) P-C4' energy: -104.813 flat angles C4'-P-C4' energy: -98.438 flat angles P-C4'-P energy: -71.420 tors. eta vs tors. theta energy: -126.587 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1590.510196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.510196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.839289 (E_RNA) where: Base-Base interactions energy: -1153.605 where: short stacking energy: -441.769 Base-Backbone interact. energy: 0.625 local terms energy: -438.858962 where: bonds (distance) C4'-P energy: -87.224 bonds (distance) P-C4' energy: -92.082 flat angles C4'-P-C4' energy: -98.605 flat angles P-C4'-P energy: -53.782 tors. eta vs tors. theta energy: -107.165 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1526.147344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.147344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.167405 (E_RNA) where: Base-Base interactions energy: -1065.853 where: short stacking energy: -419.011 Base-Backbone interact. energy: -2.634 local terms energy: -458.680377 where: bonds (distance) C4'-P energy: -88.567 bonds (distance) P-C4' energy: -93.709 flat angles C4'-P-C4' energy: -95.555 flat angles P-C4'-P energy: -66.364 tors. eta vs tors. theta energy: -114.486 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1394.236196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.236196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.606874 (E_RNA) where: Base-Base interactions energy: -982.141 where: short stacking energy: -379.365 Base-Backbone interact. energy: -3.917 local terms energy: -409.548605 where: bonds (distance) C4'-P energy: -83.892 bonds (distance) P-C4' energy: -84.086 flat angles C4'-P-C4' energy: -95.012 flat angles P-C4'-P energy: -54.986 tors. eta vs tors. theta energy: -91.573 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: 287 Temperature: 1.100000 Total energy: -1344.596711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.596711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.522446 (E_RNA) where: Base-Base interactions energy: -946.003 where: short stacking energy: -363.412 Base-Backbone interact. energy: -1.702 local terms energy: -401.817552 where: bonds (distance) C4'-P energy: -84.083 bonds (distance) P-C4' energy: -80.892 flat angles C4'-P-C4' energy: -94.810 flat angles P-C4'-P energy: -55.724 tors. eta vs tors. theta energy: -86.309 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: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1307.647852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.647852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.055758 (E_RNA) where: Base-Base interactions energy: -912.249 where: short stacking energy: -354.205 Base-Backbone interact. energy: 3.682 local terms energy: -400.488629 where: bonds (distance) C4'-P energy: -83.324 bonds (distance) P-C4' energy: -86.904 flat angles C4'-P-C4' energy: -90.366 flat angles P-C4'-P energy: -56.957 tors. eta vs tors. theta energy: -82.936 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1223.716872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.716872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.614510 (E_RNA) where: Base-Base interactions energy: -831.826 where: short stacking energy: -343.959 Base-Backbone interact. energy: 1.461 local terms energy: -399.249267 where: bonds (distance) C4'-P energy: -85.180 bonds (distance) P-C4' energy: -78.543 flat angles C4'-P-C4' energy: -93.675 flat angles P-C4'-P energy: -48.749 tors. eta vs tors. theta energy: -93.102 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1224.396017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.396017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.985785 (E_RNA) where: Base-Base interactions energy: -867.799 where: short stacking energy: -328.705 Base-Backbone interact. energy: 0.932 local terms energy: -360.118970 where: bonds (distance) C4'-P energy: -73.839 bonds (distance) P-C4' energy: -79.520 flat angles C4'-P-C4' energy: -81.838 flat angles P-C4'-P energy: -54.036 tors. eta vs tors. theta energy: -70.886 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1069.175258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.175258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.201510 (E_RNA) where: Base-Base interactions energy: -760.970 where: short stacking energy: -292.911 Base-Backbone interact. energy: 0.167 local terms energy: -316.398374 where: bonds (distance) C4'-P energy: -77.481 bonds (distance) P-C4' energy: -69.140 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -43.349 tors. eta vs tors. theta energy: -71.381 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: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1020.895645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.895645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.656135 (E_RNA) where: Base-Base interactions energy: -726.307 where: short stacking energy: -286.665 Base-Backbone interact. energy: 1.082 local terms energy: -310.431366 where: bonds (distance) C4'-P energy: -67.151 bonds (distance) P-C4' energy: -77.194 flat angles C4'-P-C4' energy: -63.225 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -61.783 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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1653.877668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.877668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.215364 (E_RNA) where: Base-Base interactions energy: -1169.556 where: short stacking energy: -450.268 Base-Backbone interact. energy: -0.973 local terms energy: -487.685626 where: bonds (distance) C4'-P energy: -86.206 bonds (distance) P-C4' energy: -102.302 flat angles C4'-P-C4' energy: -97.475 flat angles P-C4'-P energy: -70.509 tors. eta vs tors. theta energy: -131.194 Dist. restrs. and SS energy: 4.338 (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: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1606.285793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.285793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.996594 (E_RNA) where: Base-Base interactions energy: -1149.654 where: short stacking energy: -443.547 Base-Backbone interact. energy: -3.279 local terms energy: -454.063367 where: bonds (distance) C4'-P energy: -85.516 bonds (distance) P-C4' energy: -101.280 flat angles C4'-P-C4' energy: -95.163 flat angles P-C4'-P energy: -58.672 tors. eta vs tors. theta energy: -113.431 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1520.933891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.933891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.985427 (E_RNA) where: Base-Base interactions energy: -1063.465 where: short stacking energy: -409.725 Base-Backbone interact. energy: -0.034 local terms energy: -458.486102 where: bonds (distance) C4'-P energy: -78.671 bonds (distance) P-C4' energy: -82.136 flat angles C4'-P-C4' energy: -109.427 flat angles P-C4'-P energy: -76.432 tors. eta vs tors. theta energy: -111.820 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1439.638854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.638854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.730923 (E_RNA) where: Base-Base interactions energy: -1004.025 where: short stacking energy: -390.862 Base-Backbone interact. energy: -0.563 local terms energy: -436.142287 where: bonds (distance) C4'-P energy: -74.378 bonds (distance) P-C4' energy: -86.777 flat angles C4'-P-C4' energy: -97.580 flat angles P-C4'-P energy: -70.975 tors. eta vs tors. theta energy: -106.432 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1369.733714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.733714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.888946 (E_RNA) where: Base-Base interactions energy: -936.981 where: short stacking energy: -375.563 Base-Backbone interact. energy: 0.043 local terms energy: -435.951362 where: bonds (distance) C4'-P energy: -77.120 bonds (distance) P-C4' energy: -92.072 flat angles C4'-P-C4' energy: -103.834 flat angles P-C4'-P energy: -66.726 tors. eta vs tors. theta energy: -96.199 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1294.745921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.745921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.393375 (E_RNA) where: Base-Base interactions energy: -911.437 where: short stacking energy: -363.187 Base-Backbone interact. energy: -1.408 local terms energy: -383.548522 where: bonds (distance) C4'-P energy: -69.757 bonds (distance) P-C4' energy: -82.631 flat angles C4'-P-C4' energy: -84.924 flat angles P-C4'-P energy: -62.732 tors. eta vs tors. theta energy: -83.505 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: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1227.956854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.956854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.128486 (E_RNA) where: Base-Base interactions energy: -844.997 where: short stacking energy: -331.391 Base-Backbone interact. energy: -3.737 local terms energy: -381.394608 where: bonds (distance) C4'-P energy: -77.917 bonds (distance) P-C4' energy: -85.574 flat angles C4'-P-C4' energy: -83.397 flat angles P-C4'-P energy: -54.244 tors. eta vs tors. theta energy: -80.263 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1202.356788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.356788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.423630 (E_RNA) where: Base-Base interactions energy: -821.510 where: short stacking energy: -335.947 Base-Backbone interact. energy: 0.628 local terms energy: -388.541535 where: bonds (distance) C4'-P energy: -76.074 bonds (distance) P-C4' energy: -88.555 flat angles C4'-P-C4' energy: -83.920 flat angles P-C4'-P energy: -52.265 tors. eta vs tors. theta energy: -87.726 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1079.608356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.608356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.523599 (E_RNA) where: Base-Base interactions energy: -769.920 where: short stacking energy: -298.173 Base-Backbone interact. energy: -1.442 local terms energy: -326.161696 where: bonds (distance) C4'-P energy: -61.445 bonds (distance) P-C4' energy: -66.759 flat angles C4'-P-C4' energy: -77.026 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -77.710 Dist. restrs. and SS energy: 17.915 (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: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1009.936108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.936108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.219342 (E_RNA) where: Base-Base interactions energy: -700.670 where: short stacking energy: -295.627 Base-Backbone interact. energy: 3.576 local terms energy: -323.125410 where: bonds (distance) C4'-P energy: -77.979 bonds (distance) P-C4' energy: -56.567 flat angles C4'-P-C4' energy: -79.020 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -65.804 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: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1613.695121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.695121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.447061 (E_RNA) where: Base-Base interactions energy: -1138.521 where: short stacking energy: -424.832 Base-Backbone interact. energy: -3.593 local terms energy: -476.333689 where: bonds (distance) C4'-P energy: -95.315 bonds (distance) P-C4' energy: -99.077 flat angles C4'-P-C4' energy: -105.135 flat angles P-C4'-P energy: -67.108 tors. eta vs tors. theta energy: -109.699 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1602.991327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.991327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.689167 (E_RNA) where: Base-Base interactions energy: -1131.099 where: short stacking energy: -435.790 Base-Backbone interact. energy: -4.075 local terms energy: -471.515316 where: bonds (distance) C4'-P energy: -91.086 bonds (distance) P-C4' energy: -86.733 flat angles C4'-P-C4' energy: -99.334 flat angles P-C4'-P energy: -72.614 tors. eta vs tors. theta energy: -121.749 Dist. restrs. and SS energy: 3.698 (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: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1527.079232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.079232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.589397 (E_RNA) where: Base-Base interactions energy: -1085.385 where: short stacking energy: -409.595 Base-Backbone interact. energy: -0.769 local terms energy: -441.435834 where: bonds (distance) C4'-P energy: -80.054 bonds (distance) P-C4' energy: -92.236 flat angles C4'-P-C4' energy: -93.781 flat angles P-C4'-P energy: -62.401 tors. eta vs tors. theta energy: -112.964 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1401.805309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.805309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.548706 (E_RNA) where: Base-Base interactions energy: -997.143 where: short stacking energy: -370.654 Base-Backbone interact. energy: 2.629 local terms energy: -408.034660 where: bonds (distance) C4'-P energy: -79.316 bonds (distance) P-C4' energy: -97.045 flat angles C4'-P-C4' energy: -81.440 flat angles P-C4'-P energy: -61.850 tors. eta vs tors. theta energy: -88.383 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: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1349.051183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.051183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.460833 (E_RNA) where: Base-Base interactions energy: -935.471 where: short stacking energy: -379.777 Base-Backbone interact. energy: -2.345 local terms energy: -416.644835 where: bonds (distance) C4'-P energy: -76.023 bonds (distance) P-C4' energy: -73.410 flat angles C4'-P-C4' energy: -98.890 flat angles P-C4'-P energy: -67.313 tors. eta vs tors. theta energy: -101.009 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: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1278.037163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.037163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.058165 (E_RNA) where: Base-Base interactions energy: -882.982 where: short stacking energy: -342.199 Base-Backbone interact. energy: -3.405 local terms energy: -392.671211 where: bonds (distance) C4'-P energy: -74.167 bonds (distance) P-C4' energy: -79.073 flat angles C4'-P-C4' energy: -89.306 flat angles P-C4'-P energy: -65.496 tors. eta vs tors. theta energy: -84.629 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1251.990436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.990436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.116233 (E_RNA) where: Base-Base interactions energy: -885.922 where: short stacking energy: -348.094 Base-Backbone interact. energy: -1.135 local terms energy: -366.059214 where: bonds (distance) C4'-P energy: -65.624 bonds (distance) P-C4' energy: -72.978 flat angles C4'-P-C4' energy: -92.633 flat angles P-C4'-P energy: -46.102 tors. eta vs tors. theta energy: -88.722 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1196.288022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.288022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.706888 (E_RNA) where: Base-Base interactions energy: -815.973 where: short stacking energy: -336.123 Base-Backbone interact. energy: 4.907 local terms energy: -394.640489 where: bonds (distance) C4'-P energy: -79.998 bonds (distance) P-C4' energy: -82.733 flat angles C4'-P-C4' energy: -90.053 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -98.232 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: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1088.419949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.419949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.914756 (E_RNA) where: Base-Base interactions energy: -752.050 where: short stacking energy: -317.185 Base-Backbone interact. energy: 3.095 local terms energy: -352.959445 where: bonds (distance) C4'-P energy: -74.994 bonds (distance) P-C4' energy: -75.106 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -80.240 Dist. restrs. and SS energy: 13.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1001.553414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.553414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.735792 (E_RNA) where: Base-Base interactions energy: -696.485 where: short stacking energy: -284.214 Base-Backbone interact. energy: -1.100 local terms energy: -319.151012 where: bonds (distance) C4'-P energy: -73.487 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -81.486 flat angles P-C4'-P energy: -55.873 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 15.182 (S_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: 290 Temperature: 0.900000 Total energy: -1640.423317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.423317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.503626 (E_RNA) where: Base-Base interactions energy: -1178.475 where: short stacking energy: -469.389 Base-Backbone interact. energy: 0.012 local terms energy: -467.040632 where: bonds (distance) C4'-P energy: -81.590 bonds (distance) P-C4' energy: -93.245 flat angles C4'-P-C4' energy: -96.988 flat angles P-C4'-P energy: -68.183 tors. eta vs tors. theta energy: -127.035 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1622.081525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.081525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.072246 (E_RNA) where: Base-Base interactions energy: -1179.413 where: short stacking energy: -446.319 Base-Backbone interact. energy: -0.562 local terms energy: -446.097306 where: bonds (distance) C4'-P energy: -82.896 bonds (distance) P-C4' energy: -92.532 flat angles C4'-P-C4' energy: -91.967 flat angles P-C4'-P energy: -65.849 tors. eta vs tors. theta energy: -112.853 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1549.354836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.354836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.462767 (E_RNA) where: Base-Base interactions energy: -1089.567 where: short stacking energy: -426.548 Base-Backbone interact. energy: -1.687 local terms energy: -459.208802 where: bonds (distance) C4'-P energy: -88.670 bonds (distance) P-C4' energy: -84.781 flat angles C4'-P-C4' energy: -106.178 flat angles P-C4'-P energy: -66.253 tors. eta vs tors. theta energy: -113.327 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1430.842009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.842009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.920611 (E_RNA) where: Base-Base interactions energy: -988.901 where: short stacking energy: -396.538 Base-Backbone interact. energy: -3.130 local terms energy: -439.889091 where: bonds (distance) C4'-P energy: -88.906 bonds (distance) P-C4' energy: -91.919 flat angles C4'-P-C4' energy: -98.003 flat angles P-C4'-P energy: -59.991 tors. eta vs tors. theta energy: -101.070 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1337.317284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.317284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.176552 (E_RNA) where: Base-Base interactions energy: -943.466 where: short stacking energy: -375.614 Base-Backbone interact. energy: 0.777 local terms energy: -400.487581 where: bonds (distance) C4'-P energy: -79.030 bonds (distance) P-C4' energy: -71.395 flat angles C4'-P-C4' energy: -96.669 flat angles P-C4'-P energy: -48.513 tors. eta vs tors. theta energy: -104.881 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1315.260124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.260124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.524523 (E_RNA) where: Base-Base interactions energy: -945.902 where: short stacking energy: -346.474 Base-Backbone interact. energy: -0.541 local terms energy: -370.081584 where: bonds (distance) C4'-P energy: -72.501 bonds (distance) P-C4' energy: -77.128 flat angles C4'-P-C4' energy: -80.428 flat angles P-C4'-P energy: -62.577 tors. eta vs tors. theta energy: -77.447 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1273.022216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.022216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.543365 (E_RNA) where: Base-Base interactions energy: -885.649 where: short stacking energy: -354.701 Base-Backbone interact. energy: -0.376 local terms energy: -389.518459 where: bonds (distance) C4'-P energy: -76.695 bonds (distance) P-C4' energy: -76.675 flat angles C4'-P-C4' energy: -83.515 flat angles P-C4'-P energy: -54.343 tors. eta vs tors. theta energy: -98.290 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1196.942015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.942015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.538338 (E_RNA) where: Base-Base interactions energy: -841.585 where: short stacking energy: -343.005 Base-Backbone interact. energy: 0.673 local terms energy: -366.627274 where: bonds (distance) C4'-P energy: -73.922 bonds (distance) P-C4' energy: -71.575 flat angles C4'-P-C4' energy: -83.422 flat angles P-C4'-P energy: -51.348 tors. eta vs tors. theta energy: -86.361 Dist. restrs. and SS energy: 10.596 (S_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: -1105.994539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.994539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.438820 (E_RNA) where: Base-Base interactions energy: -769.701 where: short stacking energy: -284.277 Base-Backbone interact. energy: -4.321 local terms energy: -342.416912 where: bonds (distance) C4'-P energy: -78.385 bonds (distance) P-C4' energy: -90.128 flat angles C4'-P-C4' energy: -76.285 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -56.150 Dist. restrs. and SS energy: 10.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -997.121378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.121378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.557764 (E_RNA) where: Base-Base interactions energy: -707.849 where: short stacking energy: -287.488 Base-Backbone interact. energy: -0.668 local terms energy: -298.040776 where: bonds (distance) C4'-P energy: -66.150 bonds (distance) P-C4' energy: -77.128 flat angles C4'-P-C4' energy: -60.620 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1640.954641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.954641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.244288 (E_RNA) where: Base-Base interactions energy: -1143.079 where: short stacking energy: -429.837 Base-Backbone interact. energy: 0.086 local terms energy: -503.251609 where: bonds (distance) C4'-P energy: -99.272 bonds (distance) P-C4' energy: -101.552 flat angles C4'-P-C4' energy: -101.286 flat angles P-C4'-P energy: -74.822 tors. eta vs tors. theta energy: -126.321 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: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1612.878637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.878637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.858582 (E_RNA) where: Base-Base interactions energy: -1155.271 where: short stacking energy: -417.837 Base-Backbone interact. energy: -1.427 local terms energy: -459.160246 where: bonds (distance) C4'-P energy: -88.000 bonds (distance) P-C4' energy: -85.794 flat angles C4'-P-C4' energy: -101.802 flat angles P-C4'-P energy: -59.222 tors. eta vs tors. theta energy: -124.342 Dist. restrs. and SS energy: 2.980 (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: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1530.225323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.225323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.057746 (E_RNA) where: Base-Base interactions energy: -1087.366 where: short stacking energy: -413.019 Base-Backbone interact. energy: -0.901 local terms energy: -442.791173 where: bonds (distance) C4'-P energy: -87.716 bonds (distance) P-C4' energy: -74.216 flat angles C4'-P-C4' energy: -98.788 flat angles P-C4'-P energy: -69.760 tors. eta vs tors. theta energy: -112.312 Dist. restrs. and SS energy: 0.832 (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: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1424.335560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.335560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.475943 (E_RNA) where: Base-Base interactions energy: -994.703 where: short stacking energy: -394.286 Base-Backbone interact. energy: -1.804 local terms energy: -428.968772 where: bonds (distance) C4'-P energy: -73.554 bonds (distance) P-C4' energy: -80.225 flat angles C4'-P-C4' energy: -106.474 flat angles P-C4'-P energy: -66.207 tors. eta vs tors. theta energy: -102.508 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: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1314.006570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.006570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.016038 (E_RNA) where: Base-Base interactions energy: -922.553 where: short stacking energy: -381.777 Base-Backbone interact. energy: -3.125 local terms energy: -392.337805 where: bonds (distance) C4'-P energy: -81.023 bonds (distance) P-C4' energy: -71.610 flat angles C4'-P-C4' energy: -83.011 flat angles P-C4'-P energy: -59.454 tors. eta vs tors. theta energy: -97.240 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1280.953934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.953934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.077058 (E_RNA) where: Base-Base interactions energy: -899.727 where: short stacking energy: -352.588 Base-Backbone interact. energy: -2.685 local terms energy: -382.665304 where: bonds (distance) C4'-P energy: -75.777 bonds (distance) P-C4' energy: -83.152 flat angles C4'-P-C4' energy: -90.670 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -91.303 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1262.468938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.468938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.589641 (E_RNA) where: Base-Base interactions energy: -894.366 where: short stacking energy: -356.473 Base-Backbone interact. energy: -0.760 local terms energy: -368.463671 where: bonds (distance) C4'-P energy: -68.902 bonds (distance) P-C4' energy: -74.768 flat angles C4'-P-C4' energy: -83.910 flat angles P-C4'-P energy: -61.440 tors. eta vs tors. theta energy: -79.444 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1129.695975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.695975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.636603 (E_RNA) where: Base-Base interactions energy: -783.338 where: short stacking energy: -310.607 Base-Backbone interact. energy: -1.172 local terms energy: -354.125961 where: bonds (distance) C4'-P energy: -80.181 bonds (distance) P-C4' energy: -68.068 flat angles C4'-P-C4' energy: -81.124 flat angles P-C4'-P energy: -43.371 tors. eta vs tors. theta energy: -81.382 Dist. restrs. and SS energy: 8.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1140.048050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.048050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.593013 (E_RNA) where: Base-Base interactions energy: -784.897 where: short stacking energy: -304.432 Base-Backbone interact. energy: -2.814 local terms energy: -358.881206 where: bonds (distance) C4'-P energy: -80.426 bonds (distance) P-C4' energy: -80.228 flat angles C4'-P-C4' energy: -72.607 flat angles P-C4'-P energy: -54.706 tors. eta vs tors. theta energy: -70.915 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -991.743718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.743718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.295625 (E_RNA) where: Base-Base interactions energy: -687.526 where: short stacking energy: -276.102 Base-Backbone interact. energy: -2.082 local terms energy: -313.687238 where: bonds (distance) C4'-P energy: -55.989 bonds (distance) P-C4' energy: -73.300 flat angles C4'-P-C4' energy: -78.184 flat angles P-C4'-P energy: -44.332 tors. eta vs tors. theta energy: -61.883 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: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1651.805823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.805823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.423909 (E_RNA) where: Base-Base interactions energy: -1188.388 where: short stacking energy: -447.591 Base-Backbone interact. energy: -3.569 local terms energy: -464.466800 where: bonds (distance) C4'-P energy: -83.539 bonds (distance) P-C4' energy: -86.730 flat angles C4'-P-C4' energy: -94.871 flat angles P-C4'-P energy: -75.103 tors. eta vs tors. theta energy: -124.224 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1587.909836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.909836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.843914 (E_RNA) where: Base-Base interactions energy: -1147.563 where: short stacking energy: -438.966 Base-Backbone interact. energy: -0.717 local terms energy: -443.564470 where: bonds (distance) C4'-P energy: -85.858 bonds (distance) P-C4' energy: -87.442 flat angles C4'-P-C4' energy: -89.175 flat angles P-C4'-P energy: -66.084 tors. eta vs tors. theta energy: -115.005 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1521.394331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.394331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.518601 (E_RNA) where: Base-Base interactions energy: -1070.004 where: short stacking energy: -415.401 Base-Backbone interact. energy: -2.428 local terms energy: -450.086561 where: bonds (distance) C4'-P energy: -88.453 bonds (distance) P-C4' energy: -86.160 flat angles C4'-P-C4' energy: -104.500 flat angles P-C4'-P energy: -59.225 tors. eta vs tors. theta energy: -111.749 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1416.611811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.611811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.268885 (E_RNA) where: Base-Base interactions energy: -1010.282 where: short stacking energy: -397.733 Base-Backbone interact. energy: -3.461 local terms energy: -403.525545 where: bonds (distance) C4'-P energy: -82.235 bonds (distance) P-C4' energy: -87.674 flat angles C4'-P-C4' energy: -96.102 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -94.111 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1330.693613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.693613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.465910 (E_RNA) where: Base-Base interactions energy: -912.135 where: short stacking energy: -377.088 Base-Backbone interact. energy: -3.510 local terms energy: -420.820708 where: bonds (distance) C4'-P energy: -73.948 bonds (distance) P-C4' energy: -80.048 flat angles C4'-P-C4' energy: -104.965 flat angles P-C4'-P energy: -54.816 tors. eta vs tors. theta energy: -107.043 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1320.753143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.753143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.765505 (E_RNA) where: Base-Base interactions energy: -922.658 where: short stacking energy: -369.415 Base-Backbone interact. energy: 1.884 local terms energy: -401.991001 where: bonds (distance) C4'-P energy: -78.939 bonds (distance) P-C4' energy: -79.351 flat angles C4'-P-C4' energy: -95.304 flat angles P-C4'-P energy: -53.948 tors. eta vs tors. theta energy: -94.449 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1243.070488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.070488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.032378 (E_RNA) where: Base-Base interactions energy: -898.016 where: short stacking energy: -336.963 Base-Backbone interact. energy: 0.293 local terms energy: -346.309316 where: bonds (distance) C4'-P energy: -71.073 bonds (distance) P-C4' energy: -81.847 flat angles C4'-P-C4' energy: -73.122 flat angles P-C4'-P energy: -43.502 tors. eta vs tors. theta energy: -76.765 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1213.868781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.868781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.191692 (E_RNA) where: Base-Base interactions energy: -833.019 where: short stacking energy: -328.374 Base-Backbone interact. energy: -2.554 local terms energy: -385.618472 where: bonds (distance) C4'-P energy: -84.332 bonds (distance) P-C4' energy: -84.147 flat angles C4'-P-C4' energy: -76.295 flat angles P-C4'-P energy: -63.931 tors. eta vs tors. theta energy: -76.914 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: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1077.508340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.508340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.992248 (E_RNA) where: Base-Base interactions energy: -729.168 where: short stacking energy: -306.435 Base-Backbone interact. energy: -1.821 local terms energy: -355.002917 where: bonds (distance) C4'-P energy: -65.022 bonds (distance) P-C4' energy: -76.997 flat angles C4'-P-C4' energy: -74.859 flat angles P-C4'-P energy: -55.583 tors. eta vs tors. theta energy: -82.541 Dist. restrs. and SS energy: 8.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1070.045183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.045183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.992573 (E_RNA) where: Base-Base interactions energy: -729.325 where: short stacking energy: -294.454 Base-Backbone interact. energy: -2.697 local terms energy: -341.969871 where: bonds (distance) C4'-P energy: -74.979 bonds (distance) P-C4' energy: -67.001 flat angles C4'-P-C4' energy: -85.451 flat angles P-C4'-P energy: -47.606 tors. eta vs tors. theta energy: -66.934 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: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1641.147983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.147983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.786488 (E_RNA) where: Base-Base interactions energy: -1170.517 where: short stacking energy: -452.762 Base-Backbone interact. energy: -2.689 local terms energy: -472.580121 where: bonds (distance) C4'-P energy: -77.166 bonds (distance) P-C4' energy: -97.294 flat angles C4'-P-C4' energy: -100.165 flat angles P-C4'-P energy: -78.299 tors. eta vs tors. theta energy: -119.656 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1618.668787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.668787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.902129 (E_RNA) where: Base-Base interactions energy: -1174.533 where: short stacking energy: -417.169 Base-Backbone interact. energy: -3.344 local terms energy: -442.025484 where: bonds (distance) C4'-P energy: -90.700 bonds (distance) P-C4' energy: -82.143 flat angles C4'-P-C4' energy: -92.000 flat angles P-C4'-P energy: -64.055 tors. eta vs tors. theta energy: -113.128 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1538.304757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.304757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.824134 (E_RNA) where: Base-Base interactions energy: -1071.987 where: short stacking energy: -423.782 Base-Backbone interact. energy: -1.960 local terms energy: -464.876917 where: bonds (distance) C4'-P energy: -91.576 bonds (distance) P-C4' energy: -89.337 flat angles C4'-P-C4' energy: -98.675 flat angles P-C4'-P energy: -67.050 tors. eta vs tors. theta energy: -118.238 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1423.399918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.399918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.281353 (E_RNA) where: Base-Base interactions energy: -1013.825 where: short stacking energy: -407.938 Base-Backbone interact. energy: -1.759 local terms energy: -408.697516 where: bonds (distance) C4'-P energy: -77.489 bonds (distance) P-C4' energy: -83.079 flat angles C4'-P-C4' energy: -96.064 flat angles P-C4'-P energy: -51.938 tors. eta vs tors. theta energy: -100.127 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1352.171335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.171335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.614243 (E_RNA) where: Base-Base interactions energy: -944.033 where: short stacking energy: -385.298 Base-Backbone interact. energy: 1.550 local terms energy: -412.130662 where: bonds (distance) C4'-P energy: -68.697 bonds (distance) P-C4' energy: -82.888 flat angles C4'-P-C4' energy: -100.775 flat angles P-C4'-P energy: -61.550 tors. eta vs tors. theta energy: -98.221 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1299.550895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.550895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.758505 (E_RNA) where: Base-Base interactions energy: -917.801 where: short stacking energy: -350.112 Base-Backbone interact. energy: 3.402 local terms energy: -386.359747 where: bonds (distance) C4'-P energy: -71.131 bonds (distance) P-C4' energy: -86.295 flat angles C4'-P-C4' energy: -90.056 flat angles P-C4'-P energy: -47.077 tors. eta vs tors. theta energy: -91.801 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1250.066689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.066689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.364396 (E_RNA) where: Base-Base interactions energy: -871.769 where: short stacking energy: -346.819 Base-Backbone interact. energy: -3.396 local terms energy: -377.199688 where: bonds (distance) C4'-P energy: -73.391 bonds (distance) P-C4' energy: -78.607 flat angles C4'-P-C4' energy: -100.724 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -79.222 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1161.944157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.944157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.892592 (E_RNA) where: Base-Base interactions energy: -815.542 where: short stacking energy: -316.307 Base-Backbone interact. energy: -1.926 local terms energy: -352.424383 where: bonds (distance) C4'-P energy: -78.557 bonds (distance) P-C4' energy: -73.514 flat angles C4'-P-C4' energy: -81.575 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -78.384 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1102.947636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.947636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.443372 (E_RNA) where: Base-Base interactions energy: -788.051 where: short stacking energy: -301.965 Base-Backbone interact. energy: -1.663 local terms energy: -315.728874 where: bonds (distance) C4'-P energy: -74.173 bonds (distance) P-C4' energy: -61.776 flat angles C4'-P-C4' energy: -75.991 flat angles P-C4'-P energy: -46.887 tors. eta vs tors. theta energy: -56.901 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: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1018.731870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.731870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.684961 (E_RNA) where: Base-Base interactions energy: -702.475 where: short stacking energy: -270.391 Base-Backbone interact. energy: -5.892 local terms energy: -320.317674 where: bonds (distance) C4'-P energy: -76.841 bonds (distance) P-C4' energy: -74.617 flat angles C4'-P-C4' energy: -78.656 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -61.790 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: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1645.842370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.842370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.307975 (E_RNA) where: Base-Base interactions energy: -1185.146 where: short stacking energy: -444.175 Base-Backbone interact. energy: -3.599 local terms energy: -461.562987 where: bonds (distance) C4'-P energy: -96.352 bonds (distance) P-C4' energy: -80.726 flat angles C4'-P-C4' energy: -90.192 flat angles P-C4'-P energy: -70.497 tors. eta vs tors. theta energy: -123.796 Dist. restrs. and SS energy: 4.466 (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: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1612.381842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.381842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.804826 (E_RNA) where: Base-Base interactions energy: -1168.905 where: short stacking energy: -439.899 Base-Backbone interact. energy: 1.782 local terms energy: -447.681657 where: bonds (distance) C4'-P energy: -74.662 bonds (distance) P-C4' energy: -93.672 flat angles C4'-P-C4' energy: -97.667 flat angles P-C4'-P energy: -65.779 tors. eta vs tors. theta energy: -115.903 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1554.671188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.671188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.178361 (E_RNA) where: Base-Base interactions energy: -1101.269 where: short stacking energy: -435.370 Base-Backbone interact. energy: -3.559 local terms energy: -450.349961 where: bonds (distance) C4'-P energy: -86.273 bonds (distance) P-C4' energy: -77.037 flat angles C4'-P-C4' energy: -96.609 flat angles P-C4'-P energy: -63.516 tors. eta vs tors. theta energy: -126.914 Dist. restrs. and SS energy: 0.507 (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: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1416.582361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.582361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.482436 (E_RNA) where: Base-Base interactions energy: -988.194 where: short stacking energy: -391.889 Base-Backbone interact. energy: -2.811 local terms energy: -426.477417 where: bonds (distance) C4'-P energy: -88.148 bonds (distance) P-C4' energy: -92.502 flat angles C4'-P-C4' energy: -88.386 flat angles P-C4'-P energy: -55.233 tors. eta vs tors. theta energy: -102.208 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1355.059432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.059432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.455017 (E_RNA) where: Base-Base interactions energy: -932.713 where: short stacking energy: -375.411 Base-Backbone interact. energy: -3.342 local terms energy: -430.399865 where: bonds (distance) C4'-P energy: -81.133 bonds (distance) P-C4' energy: -72.260 flat angles C4'-P-C4' energy: -108.112 flat angles P-C4'-P energy: -54.727 tors. eta vs tors. theta energy: -114.167 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: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1279.733561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.733561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.467156 (E_RNA) where: Base-Base interactions energy: -904.985 where: short stacking energy: -356.530 Base-Backbone interact. energy: 0.687 local terms energy: -377.168828 where: bonds (distance) C4'-P energy: -70.329 bonds (distance) P-C4' energy: -75.989 flat angles C4'-P-C4' energy: -85.342 flat angles P-C4'-P energy: -59.683 tors. eta vs tors. theta energy: -85.826 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1228.536437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.536437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.704938 (E_RNA) where: Base-Base interactions energy: -858.976 where: short stacking energy: -340.462 Base-Backbone interact. energy: -0.978 local terms energy: -369.750369 where: bonds (distance) C4'-P energy: -79.577 bonds (distance) P-C4' energy: -69.169 flat angles C4'-P-C4' energy: -82.741 flat angles P-C4'-P energy: -54.008 tors. eta vs tors. theta energy: -84.256 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: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1184.652848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.652848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.562515 (E_RNA) where: Base-Base interactions energy: -845.262 where: short stacking energy: -313.797 Base-Backbone interact. energy: -0.936 local terms energy: -342.364886 where: bonds (distance) C4'-P energy: -79.825 bonds (distance) P-C4' energy: -70.512 flat angles C4'-P-C4' energy: -78.428 flat angles P-C4'-P energy: -42.088 tors. eta vs tors. theta energy: -71.513 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1070.663825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.663825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.935238 (E_RNA) where: Base-Base interactions energy: -741.403 where: short stacking energy: -313.825 Base-Backbone interact. energy: 2.897 local terms energy: -344.429224 where: bonds (distance) C4'-P energy: -63.933 bonds (distance) P-C4' energy: -77.062 flat angles C4'-P-C4' energy: -85.016 flat angles P-C4'-P energy: -51.382 tors. eta vs tors. theta energy: -67.036 Dist. restrs. and SS energy: 12.271 (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: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1034.332510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.332510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.540256 (E_RNA) where: Base-Base interactions energy: -731.317 where: short stacking energy: -295.477 Base-Backbone interact. energy: -2.486 local terms energy: -312.737141 where: bonds (distance) C4'-P energy: -55.981 bonds (distance) P-C4' energy: -72.052 flat angles C4'-P-C4' energy: -71.721 flat angles P-C4'-P energy: -57.468 tors. eta vs tors. theta energy: -55.516 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1641.973622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.973622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.878479 (E_RNA) where: Base-Base interactions energy: -1179.313 where: short stacking energy: -439.081 Base-Backbone interact. energy: -2.097 local terms energy: -465.468119 where: bonds (distance) C4'-P energy: -82.838 bonds (distance) P-C4' energy: -91.566 flat angles C4'-P-C4' energy: -104.257 flat angles P-C4'-P energy: -62.956 tors. eta vs tors. theta energy: -123.852 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1625.820385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.820385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.251711 (E_RNA) where: Base-Base interactions energy: -1161.585 where: short stacking energy: -432.583 Base-Backbone interact. energy: -3.592 local terms energy: -463.075329 where: bonds (distance) C4'-P energy: -83.730 bonds (distance) P-C4' energy: -96.854 flat angles C4'-P-C4' energy: -96.782 flat angles P-C4'-P energy: -66.851 tors. eta vs tors. theta energy: -118.858 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1523.426955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.426955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.354297 (E_RNA) where: Base-Base interactions energy: -1071.266 where: short stacking energy: -407.980 Base-Backbone interact. energy: -1.834 local terms energy: -452.253913 where: bonds (distance) C4'-P energy: -74.006 bonds (distance) P-C4' energy: -90.245 flat angles C4'-P-C4' energy: -93.066 flat angles P-C4'-P energy: -67.826 tors. eta vs tors. theta energy: -127.112 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: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1394.499418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.499418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.364586 (E_RNA) where: Base-Base interactions energy: -974.544 where: short stacking energy: -386.235 Base-Backbone interact. energy: -1.296 local terms energy: -425.524804 where: bonds (distance) C4'-P energy: -60.827 bonds (distance) P-C4' energy: -92.291 flat angles C4'-P-C4' energy: -99.943 flat angles P-C4'-P energy: -64.880 tors. eta vs tors. theta energy: -107.584 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: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1382.012005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.012005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.374360 (E_RNA) where: Base-Base interactions energy: -950.018 where: short stacking energy: -378.365 Base-Backbone interact. energy: -2.456 local terms energy: -430.900820 where: bonds (distance) C4'-P energy: -91.400 bonds (distance) P-C4' energy: -80.445 flat angles C4'-P-C4' energy: -96.641 flat angles P-C4'-P energy: -57.169 tors. eta vs tors. theta energy: -105.246 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: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1283.606118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.606118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.626186 (E_RNA) where: Base-Base interactions energy: -910.657 where: short stacking energy: -354.971 Base-Backbone interact. energy: 3.138 local terms energy: -377.107357 where: bonds (distance) C4'-P energy: -78.945 bonds (distance) P-C4' energy: -74.187 flat angles C4'-P-C4' energy: -83.645 flat angles P-C4'-P energy: -48.614 tors. eta vs tors. theta energy: -91.716 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1231.964097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.964097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.901012 (E_RNA) where: Base-Base interactions energy: -854.192 where: short stacking energy: -329.337 Base-Backbone interact. energy: -3.406 local terms energy: -375.302832 where: bonds (distance) C4'-P energy: -74.957 bonds (distance) P-C4' energy: -84.764 flat angles C4'-P-C4' energy: -85.749 flat angles P-C4'-P energy: -48.059 tors. eta vs tors. theta energy: -81.774 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1111.390550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.390550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.929459 (E_RNA) where: Base-Base interactions energy: -756.407 where: short stacking energy: -312.263 Base-Backbone interact. energy: -0.202 local terms energy: -368.320966 where: bonds (distance) C4'-P energy: -75.684 bonds (distance) P-C4' energy: -78.842 flat angles C4'-P-C4' energy: -77.345 flat angles P-C4'-P energy: -51.222 tors. eta vs tors. theta energy: -85.228 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: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1110.351274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.351274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.948376 (E_RNA) where: Base-Base interactions energy: -751.058 where: short stacking energy: -292.442 Base-Backbone interact. energy: -1.631 local terms energy: -367.259918 where: bonds (distance) C4'-P energy: -72.358 bonds (distance) P-C4' energy: -89.929 flat angles C4'-P-C4' energy: -75.982 flat angles P-C4'-P energy: -58.145 tors. eta vs tors. theta energy: -70.846 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1027.369466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.369466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.197712 (E_RNA) where: Base-Base interactions energy: -739.951 where: short stacking energy: -319.322 Base-Backbone interact. energy: -1.350 local terms energy: -294.896254 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -73.411 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -73.975 Dist. restrs. and SS energy: 8.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1632.481388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.481388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.767929 (E_RNA) where: Base-Base interactions energy: -1152.555 where: short stacking energy: -435.437 Base-Backbone interact. energy: -3.137 local terms energy: -481.076090 where: bonds (distance) C4'-P energy: -94.091 bonds (distance) P-C4' energy: -96.240 flat angles C4'-P-C4' energy: -107.514 flat angles P-C4'-P energy: -65.569 tors. eta vs tors. theta energy: -117.661 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: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1619.011456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.011456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.371593 (E_RNA) where: Base-Base interactions energy: -1161.739 where: short stacking energy: -454.378 Base-Backbone interact. energy: 1.668 local terms energy: -460.300335 where: bonds (distance) C4'-P energy: -86.008 bonds (distance) P-C4' energy: -82.348 flat angles C4'-P-C4' energy: -102.438 flat angles P-C4'-P energy: -68.366 tors. eta vs tors. theta energy: -121.140 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: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1536.870416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.870416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.458272 (E_RNA) where: Base-Base interactions energy: -1062.573 where: short stacking energy: -412.099 Base-Backbone interact. energy: -3.413 local terms energy: -472.472116 where: bonds (distance) C4'-P energy: -87.796 bonds (distance) P-C4' energy: -95.029 flat angles C4'-P-C4' energy: -97.185 flat angles P-C4'-P energy: -71.314 tors. eta vs tors. theta energy: -121.148 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: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1394.095098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.095098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.182817 (E_RNA) where: Base-Base interactions energy: -973.710 where: short stacking energy: -381.763 Base-Backbone interact. energy: -2.840 local terms energy: -426.632376 where: bonds (distance) C4'-P energy: -76.188 bonds (distance) P-C4' energy: -99.523 flat angles C4'-P-C4' energy: -94.676 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -104.079 Dist. restrs. and SS energy: 9.088 (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: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1401.452849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.452849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.043844 (E_RNA) where: Base-Base interactions energy: -986.536 where: short stacking energy: -396.404 Base-Backbone interact. energy: -1.054 local terms energy: -414.454202 where: bonds (distance) C4'-P energy: -89.566 bonds (distance) P-C4' energy: -74.230 flat angles C4'-P-C4' energy: -93.956 flat angles P-C4'-P energy: -52.833 tors. eta vs tors. theta energy: -103.869 Dist. restrs. and SS energy: 0.591 (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: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1300.129600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.129600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.118111 (E_RNA) where: Base-Base interactions energy: -916.018 where: short stacking energy: -350.383 Base-Backbone interact. energy: -0.521 local terms energy: -384.579717 where: bonds (distance) C4'-P energy: -76.037 bonds (distance) P-C4' energy: -76.356 flat angles C4'-P-C4' energy: -91.348 flat angles P-C4'-P energy: -54.911 tors. eta vs tors. theta energy: -85.928 Dist. restrs. and SS energy: 0.989 (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: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1263.108864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.108864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.529786 (E_RNA) where: Base-Base interactions energy: -900.479 where: short stacking energy: -342.025 Base-Backbone interact. energy: -2.603 local terms energy: -361.447075 where: bonds (distance) C4'-P energy: -72.636 bonds (distance) P-C4' energy: -74.679 flat angles C4'-P-C4' energy: -81.902 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -85.307 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1157.088216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.088216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.661057 (E_RNA) where: Base-Base interactions energy: -784.360 where: short stacking energy: -305.585 Base-Backbone interact. energy: -1.666 local terms energy: -375.635125 where: bonds (distance) C4'-P energy: -80.671 bonds (distance) P-C4' energy: -84.237 flat angles C4'-P-C4' energy: -98.329 flat angles P-C4'-P energy: -47.661 tors. eta vs tors. theta energy: -64.737 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: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1099.164305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.164305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.422220 (E_RNA) where: Base-Base interactions energy: -766.796 where: short stacking energy: -299.979 Base-Backbone interact. energy: -1.247 local terms energy: -341.378496 where: bonds (distance) C4'-P energy: -73.952 bonds (distance) P-C4' energy: -74.781 flat angles C4'-P-C4' energy: -75.844 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -77.083 Dist. restrs. and SS energy: 10.258 (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: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1032.477346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.477346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.738573 (E_RNA) where: Base-Base interactions energy: -720.302 where: short stacking energy: -289.154 Base-Backbone interact. energy: -0.681 local terms energy: -322.755832 where: bonds (distance) C4'-P energy: -69.589 bonds (distance) P-C4' energy: -75.373 flat angles C4'-P-C4' energy: -70.006 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -66.540 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: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1662.536699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.536699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.990969 (E_RNA) where: Base-Base interactions energy: -1182.639 where: short stacking energy: -451.588 Base-Backbone interact. energy: -1.223 local terms energy: -484.128775 where: bonds (distance) C4'-P energy: -82.125 bonds (distance) P-C4' energy: -99.803 flat angles C4'-P-C4' energy: -101.134 flat angles P-C4'-P energy: -74.819 tors. eta vs tors. theta energy: -126.247 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1604.398324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.398324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.436060 (E_RNA) where: Base-Base interactions energy: -1161.920 where: short stacking energy: -424.710 Base-Backbone interact. energy: -3.066 local terms energy: -440.450360 where: bonds (distance) C4'-P energy: -84.545 bonds (distance) P-C4' energy: -88.235 flat angles C4'-P-C4' energy: -96.213 flat angles P-C4'-P energy: -56.536 tors. eta vs tors. theta energy: -114.921 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1528.776569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.776569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.775561 (E_RNA) where: Base-Base interactions energy: -1076.936 where: short stacking energy: -428.144 Base-Backbone interact. energy: -0.870 local terms energy: -451.969688 where: bonds (distance) C4'-P energy: -74.397 bonds (distance) P-C4' energy: -89.423 flat angles C4'-P-C4' energy: -99.883 flat angles P-C4'-P energy: -67.050 tors. eta vs tors. theta energy: -121.217 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: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1401.545421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.545421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.128645 (E_RNA) where: Base-Base interactions energy: -982.602 where: short stacking energy: -407.840 Base-Backbone interact. energy: -2.869 local terms energy: -416.657842 where: bonds (distance) C4'-P energy: -75.506 bonds (distance) P-C4' energy: -92.835 flat angles C4'-P-C4' energy: -94.038 flat angles P-C4'-P energy: -52.378 tors. eta vs tors. theta energy: -101.902 Dist. restrs. and SS energy: 0.583 (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: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1393.495165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.495165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.564832 (E_RNA) where: Base-Base interactions energy: -978.998 where: short stacking energy: -387.033 Base-Backbone interact. energy: 0.834 local terms energy: -417.400396 where: bonds (distance) C4'-P energy: -92.317 bonds (distance) P-C4' energy: -80.790 flat angles C4'-P-C4' energy: -89.455 flat angles P-C4'-P energy: -51.437 tors. eta vs tors. theta energy: -103.400 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: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1311.472550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.472550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.390012 (E_RNA) where: Base-Base interactions energy: -919.190 where: short stacking energy: -343.548 Base-Backbone interact. energy: -2.403 local terms energy: -390.797326 where: bonds (distance) C4'-P energy: -88.234 bonds (distance) P-C4' energy: -82.959 flat angles C4'-P-C4' energy: -85.909 flat angles P-C4'-P energy: -49.098 tors. eta vs tors. theta energy: -84.598 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: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1243.878956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.878956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.383044 (E_RNA) where: Base-Base interactions energy: -859.817 where: short stacking energy: -332.993 Base-Backbone interact. energy: -3.495 local terms energy: -382.070890 where: bonds (distance) C4'-P energy: -71.503 bonds (distance) P-C4' energy: -80.495 flat angles C4'-P-C4' energy: -90.155 flat angles P-C4'-P energy: -60.131 tors. eta vs tors. theta energy: -79.787 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1153.960277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.960277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.803812 (E_RNA) where: Base-Base interactions energy: -811.095 where: short stacking energy: -318.892 Base-Backbone interact. energy: 4.803 local terms energy: -368.511603 where: bonds (distance) C4'-P energy: -78.932 bonds (distance) P-C4' energy: -93.980 flat angles C4'-P-C4' energy: -75.925 flat angles P-C4'-P energy: -48.088 tors. eta vs tors. theta energy: -71.586 Dist. restrs. and SS energy: 20.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1115.426758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.426758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.733447 (E_RNA) where: Base-Base interactions energy: -754.272 where: short stacking energy: -320.570 Base-Backbone interact. energy: 0.509 local terms energy: -366.970922 where: bonds (distance) C4'-P energy: -70.413 bonds (distance) P-C4' energy: -89.378 flat angles C4'-P-C4' energy: -90.928 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -78.811 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: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1032.650353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.650353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.061333 (E_RNA) where: Base-Base interactions energy: -716.306 where: short stacking energy: -286.632 Base-Backbone interact. energy: -2.265 local terms energy: -321.489939 where: bonds (distance) C4'-P energy: -69.937 bonds (distance) P-C4' energy: -60.943 flat angles C4'-P-C4' energy: -64.729 flat angles P-C4'-P energy: -53.979 tors. eta vs tors. theta energy: -71.902 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1656.932275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.932275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.480618 (E_RNA) where: Base-Base interactions energy: -1189.766 where: short stacking energy: -465.701 Base-Backbone interact. energy: -2.424 local terms energy: -469.290276 where: bonds (distance) C4'-P energy: -84.441 bonds (distance) P-C4' energy: -79.032 flat angles C4'-P-C4' energy: -104.661 flat angles P-C4'-P energy: -73.961 tors. eta vs tors. theta energy: -127.196 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1588.576442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.576442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.796853 (E_RNA) where: Base-Base interactions energy: -1145.458 where: short stacking energy: -431.498 Base-Backbone interact. energy: 0.966 local terms energy: -447.305348 where: bonds (distance) C4'-P energy: -77.586 bonds (distance) P-C4' energy: -89.185 flat angles C4'-P-C4' energy: -95.657 flat angles P-C4'-P energy: -66.981 tors. eta vs tors. theta energy: -117.897 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: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1531.717604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.717604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.567840 (E_RNA) where: Base-Base interactions energy: -1084.229 where: short stacking energy: -426.229 Base-Backbone interact. energy: -4.170 local terms energy: -444.168193 where: bonds (distance) C4'-P energy: -80.025 bonds (distance) P-C4' energy: -84.208 flat angles C4'-P-C4' energy: -88.012 flat angles P-C4'-P energy: -64.528 tors. eta vs tors. theta energy: -127.396 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1431.758857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.758857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.497493 (E_RNA) where: Base-Base interactions energy: -1019.317 where: short stacking energy: -404.832 Base-Backbone interact. energy: -0.715 local terms energy: -412.466092 where: bonds (distance) C4'-P energy: -85.876 bonds (distance) P-C4' energy: -82.702 flat angles C4'-P-C4' energy: -84.278 flat angles P-C4'-P energy: -64.604 tors. eta vs tors. theta energy: -95.007 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1381.468014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.468014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.703486 (E_RNA) where: Base-Base interactions energy: -978.269 where: short stacking energy: -382.818 Base-Backbone interact. energy: -1.005 local terms energy: -405.429504 where: bonds (distance) C4'-P energy: -67.095 bonds (distance) P-C4' energy: -81.072 flat angles C4'-P-C4' energy: -94.760 flat angles P-C4'-P energy: -60.253 tors. eta vs tors. theta energy: -102.250 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1301.125028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.125028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.688661 (E_RNA) where: Base-Base interactions energy: -908.920 where: short stacking energy: -346.468 Base-Backbone interact. energy: -0.541 local terms energy: -392.226931 where: bonds (distance) C4'-P energy: -98.472 bonds (distance) P-C4' energy: -83.082 flat angles C4'-P-C4' energy: -81.321 flat angles P-C4'-P energy: -53.867 tors. eta vs tors. theta energy: -75.485 Dist. restrs. and SS energy: 0.564 (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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1228.824562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.824562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.477231 (E_RNA) where: Base-Base interactions energy: -857.155 where: short stacking energy: -335.761 Base-Backbone interact. energy: 6.907 local terms energy: -383.229654 where: bonds (distance) C4'-P energy: -71.465 bonds (distance) P-C4' energy: -74.452 flat angles C4'-P-C4' energy: -90.959 flat angles P-C4'-P energy: -54.512 tors. eta vs tors. theta energy: -91.842 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1195.408271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.408271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.754178 (E_RNA) where: Base-Base interactions energy: -846.478 where: short stacking energy: -335.826 Base-Backbone interact. energy: -1.603 local terms energy: -349.673200 where: bonds (distance) C4'-P energy: -76.243 bonds (distance) P-C4' energy: -68.566 flat angles C4'-P-C4' energy: -88.475 flat angles P-C4'-P energy: -43.534 tors. eta vs tors. theta energy: -72.856 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1101.459945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.459945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.553005 (E_RNA) where: Base-Base interactions energy: -773.040 where: short stacking energy: -317.184 Base-Backbone interact. energy: -0.882 local terms energy: -337.631060 where: bonds (distance) C4'-P energy: -76.603 bonds (distance) P-C4' energy: -88.401 flat angles C4'-P-C4' energy: -78.013 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -69.815 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: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1051.068188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.068188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.738994 (E_RNA) where: Base-Base interactions energy: -706.310 where: short stacking energy: -278.140 Base-Backbone interact. energy: -1.006 local terms energy: -351.423001 where: bonds (distance) C4'-P energy: -72.396 bonds (distance) P-C4' energy: -85.549 flat angles C4'-P-C4' energy: -87.413 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -67.242 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1651.093585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.093585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.214722 (E_RNA) where: Base-Base interactions energy: -1184.003 where: short stacking energy: -459.795 Base-Backbone interact. energy: -2.177 local terms energy: -469.035231 where: bonds (distance) C4'-P energy: -93.615 bonds (distance) P-C4' energy: -84.690 flat angles C4'-P-C4' energy: -106.314 flat angles P-C4'-P energy: -63.199 tors. eta vs tors. theta energy: -121.217 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: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1580.822134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.822134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.523827 (E_RNA) where: Base-Base interactions energy: -1122.736 where: short stacking energy: -433.472 Base-Backbone interact. energy: -2.878 local terms energy: -455.909385 where: bonds (distance) C4'-P energy: -86.120 bonds (distance) P-C4' energy: -88.415 flat angles C4'-P-C4' energy: -94.710 flat angles P-C4'-P energy: -61.752 tors. eta vs tors. theta energy: -124.913 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1574.976365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.976365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.247579 (E_RNA) where: Base-Base interactions energy: -1099.834 where: short stacking energy: -418.035 Base-Backbone interact. energy: -3.434 local terms energy: -472.979992 where: bonds (distance) C4'-P energy: -83.451 bonds (distance) P-C4' energy: -91.144 flat angles C4'-P-C4' energy: -100.363 flat angles P-C4'-P energy: -69.781 tors. eta vs tors. theta energy: -128.241 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1421.022557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.022557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.559731 (E_RNA) where: Base-Base interactions energy: -978.686 where: short stacking energy: -395.476 Base-Backbone interact. energy: -0.003 local terms energy: -442.870099 where: bonds (distance) C4'-P energy: -96.430 bonds (distance) P-C4' energy: -77.105 flat angles C4'-P-C4' energy: -106.448 flat angles P-C4'-P energy: -70.966 tors. eta vs tors. theta energy: -91.920 Dist. restrs. and SS energy: 0.537 (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: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1358.790456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.790456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.919918 (E_RNA) where: Base-Base interactions energy: -949.908 where: short stacking energy: -360.549 Base-Backbone interact. energy: -2.688 local terms energy: -408.323546 where: bonds (distance) C4'-P energy: -70.315 bonds (distance) P-C4' energy: -85.328 flat angles C4'-P-C4' energy: -95.238 flat angles P-C4'-P energy: -60.188 tors. eta vs tors. theta energy: -97.255 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1294.269660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.269660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.617855 (E_RNA) where: Base-Base interactions energy: -915.866 where: short stacking energy: -329.659 Base-Backbone interact. energy: -2.652 local terms energy: -377.100152 where: bonds (distance) C4'-P energy: -79.883 bonds (distance) P-C4' energy: -78.983 flat angles C4'-P-C4' energy: -86.038 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -86.267 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1274.812910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.812910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.360838 (E_RNA) where: Base-Base interactions energy: -906.866 where: short stacking energy: -371.159 Base-Backbone interact. energy: -3.958 local terms energy: -369.536952 where: bonds (distance) C4'-P energy: -78.231 bonds (distance) P-C4' energy: -81.852 flat angles C4'-P-C4' energy: -80.723 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -86.922 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1154.133761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.133761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.600066 (E_RNA) where: Base-Base interactions energy: -804.967 where: short stacking energy: -337.540 Base-Backbone interact. energy: -1.058 local terms energy: -363.575111 where: bonds (distance) C4'-P energy: -66.182 bonds (distance) P-C4' energy: -87.464 flat angles C4'-P-C4' energy: -74.332 flat angles P-C4'-P energy: -45.584 tors. eta vs tors. theta energy: -90.014 Dist. restrs. and SS energy: 15.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1138.644840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.644840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.299210 (E_RNA) where: Base-Base interactions energy: -811.573 where: short stacking energy: -335.541 Base-Backbone interact. energy: 1.833 local terms energy: -330.559211 where: bonds (distance) C4'-P energy: -67.101 bonds (distance) P-C4' energy: -71.644 flat angles C4'-P-C4' energy: -81.888 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -74.016 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1006.902123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.902123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.997474 (E_RNA) where: Base-Base interactions energy: -676.528 where: short stacking energy: -273.118 Base-Backbone interact. energy: -4.039 local terms energy: -333.431016 where: bonds (distance) C4'-P energy: -69.288 bonds (distance) P-C4' energy: -75.907 flat angles C4'-P-C4' energy: -68.428 flat angles P-C4'-P energy: -58.421 tors. eta vs tors. theta energy: -61.387 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1628.098050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.098050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.572399 (E_RNA) where: Base-Base interactions energy: -1153.594 where: short stacking energy: -443.348 Base-Backbone interact. energy: -1.861 local terms energy: -477.117807 where: bonds (distance) C4'-P energy: -97.312 bonds (distance) P-C4' energy: -85.144 flat angles C4'-P-C4' energy: -102.559 flat angles P-C4'-P energy: -67.128 tors. eta vs tors. theta energy: -124.976 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1595.519998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.519998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.372710 (E_RNA) where: Base-Base interactions energy: -1139.164 where: short stacking energy: -430.230 Base-Backbone interact. energy: -4.865 local terms energy: -452.344247 where: bonds (distance) C4'-P energy: -89.601 bonds (distance) P-C4' energy: -93.992 flat angles C4'-P-C4' energy: -93.236 flat angles P-C4'-P energy: -61.114 tors. eta vs tors. theta energy: -114.400 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1539.390931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.390931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.024863 (E_RNA) where: Base-Base interactions energy: -1082.498 where: short stacking energy: -427.913 Base-Backbone interact. energy: -1.603 local terms energy: -456.922961 where: bonds (distance) C4'-P energy: -76.933 bonds (distance) P-C4' energy: -96.852 flat angles C4'-P-C4' energy: -105.889 flat angles P-C4'-P energy: -56.990 tors. eta vs tors. theta energy: -120.258 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: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1423.517164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.517164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.307793 (E_RNA) where: Base-Base interactions energy: -1005.695 where: short stacking energy: -402.116 Base-Backbone interact. energy: 1.482 local terms energy: -420.094394 where: bonds (distance) C4'-P energy: -78.234 bonds (distance) P-C4' energy: -93.833 flat angles C4'-P-C4' energy: -90.291 flat angles P-C4'-P energy: -61.493 tors. eta vs tors. theta energy: -96.243 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1376.663596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.663596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.012362 (E_RNA) where: Base-Base interactions energy: -974.639 where: short stacking energy: -378.068 Base-Backbone interact. energy: -1.270 local terms energy: -406.103865 where: bonds (distance) C4'-P energy: -72.511 bonds (distance) P-C4' energy: -85.919 flat angles C4'-P-C4' energy: -86.948 flat angles P-C4'-P energy: -56.535 tors. eta vs tors. theta energy: -104.191 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: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1287.960812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.960812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.659653 (E_RNA) where: Base-Base interactions energy: -899.633 where: short stacking energy: -368.526 Base-Backbone interact. energy: -3.250 local terms energy: -386.776741 where: bonds (distance) C4'-P energy: -69.155 bonds (distance) P-C4' energy: -88.311 flat angles C4'-P-C4' energy: -87.622 flat angles P-C4'-P energy: -54.851 tors. eta vs tors. theta energy: -86.838 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: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1237.408615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.408615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.194184 (E_RNA) where: Base-Base interactions energy: -870.364 where: short stacking energy: -330.589 Base-Backbone interact. energy: -2.013 local terms energy: -368.816891 where: bonds (distance) C4'-P energy: -86.027 bonds (distance) P-C4' energy: -66.116 flat angles C4'-P-C4' energy: -75.027 flat angles P-C4'-P energy: -55.973 tors. eta vs tors. theta energy: -85.673 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: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1147.439021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.439021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.549511 (E_RNA) where: Base-Base interactions energy: -779.179 where: short stacking energy: -314.375 Base-Backbone interact. energy: -0.829 local terms energy: -380.541999 where: bonds (distance) C4'-P energy: -79.674 bonds (distance) P-C4' energy: -79.044 flat angles C4'-P-C4' energy: -83.063 flat angles P-C4'-P energy: -48.383 tors. eta vs tors. theta energy: -90.378 Dist. restrs. and SS energy: 13.110 (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: 300 Temperature: 1.300000 Total energy: -1115.482813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.482813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.815660 (E_RNA) where: Base-Base interactions energy: -805.349 where: short stacking energy: -298.526 Base-Backbone interact. energy: -1.584 local terms energy: -309.882650 where: bonds (distance) C4'-P energy: -73.147 bonds (distance) P-C4' energy: -80.865 flat angles C4'-P-C4' energy: -63.921 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -53.232 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1092.775180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.775180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.571388 (E_RNA) where: Base-Base interactions energy: -785.978 where: short stacking energy: -318.179 Base-Backbone interact. energy: 0.860 local terms energy: -318.453118 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -77.371 flat angles C4'-P-C4' energy: -73.028 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -71.052 Dist. restrs. and SS energy: 10.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1652.116590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.116590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.554607 (E_RNA) where: Base-Base interactions energy: -1184.061 where: short stacking energy: -450.682 Base-Backbone interact. energy: 0.257 local terms energy: -472.750793 where: bonds (distance) C4'-P energy: -84.398 bonds (distance) P-C4' energy: -89.206 flat angles C4'-P-C4' energy: -101.803 flat angles P-C4'-P energy: -74.696 tors. eta vs tors. theta energy: -122.649 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: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1625.631532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.631532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.211202 (E_RNA) where: Base-Base interactions energy: -1150.498 where: short stacking energy: -423.621 Base-Backbone interact. energy: 0.675 local terms energy: -477.388106 where: bonds (distance) C4'-P energy: -93.738 bonds (distance) P-C4' energy: -89.675 flat angles C4'-P-C4' energy: -103.232 flat angles P-C4'-P energy: -77.479 tors. eta vs tors. theta energy: -113.263 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: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1520.903206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.903206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.287381 (E_RNA) where: Base-Base interactions energy: -1065.298 where: short stacking energy: -416.230 Base-Backbone interact. energy: -0.595 local terms energy: -455.394128 where: bonds (distance) C4'-P energy: -89.546 bonds (distance) P-C4' energy: -92.479 flat angles C4'-P-C4' energy: -98.277 flat angles P-C4'-P energy: -65.402 tors. eta vs tors. theta energy: -109.689 Dist. restrs. and SS energy: 0.384 (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: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1394.842062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.842062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.189862 (E_RNA) where: Base-Base interactions energy: -990.784 where: short stacking energy: -405.064 Base-Backbone interact. energy: 1.764 local terms energy: -410.170030 where: bonds (distance) C4'-P energy: -68.648 bonds (distance) P-C4' energy: -79.820 flat angles C4'-P-C4' energy: -96.820 flat angles P-C4'-P energy: -56.587 tors. eta vs tors. theta energy: -108.295 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1398.865911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.865911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.805651 (E_RNA) where: Base-Base interactions energy: -999.583 where: short stacking energy: -388.527 Base-Backbone interact. energy: 0.823 local terms energy: -401.045626 where: bonds (distance) C4'-P energy: -65.456 bonds (distance) P-C4' energy: -84.443 flat angles C4'-P-C4' energy: -97.124 flat angles P-C4'-P energy: -57.754 tors. eta vs tors. theta energy: -96.269 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: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1287.050858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.050858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.794438 (E_RNA) where: Base-Base interactions energy: -887.249 where: short stacking energy: -361.649 Base-Backbone interact. energy: -0.861 local terms energy: -406.684416 where: bonds (distance) C4'-P energy: -80.304 bonds (distance) P-C4' energy: -85.620 flat angles C4'-P-C4' energy: -87.832 flat angles P-C4'-P energy: -57.998 tors. eta vs tors. theta energy: -94.930 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: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1288.172511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.172511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.520201 (E_RNA) where: Base-Base interactions energy: -900.447 where: short stacking energy: -347.293 Base-Backbone interact. energy: 0.648 local terms energy: -389.721022 where: bonds (distance) C4'-P energy: -77.127 bonds (distance) P-C4' energy: -89.224 flat angles C4'-P-C4' energy: -81.894 flat angles P-C4'-P energy: -58.747 tors. eta vs tors. theta energy: -82.729 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1111.107764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.107764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.683315 (E_RNA) where: Base-Base interactions energy: -773.761 where: short stacking energy: -307.600 Base-Backbone interact. energy: 0.290 local terms energy: -341.212174 where: bonds (distance) C4'-P energy: -80.248 bonds (distance) P-C4' energy: -75.174 flat angles C4'-P-C4' energy: -79.281 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -66.901 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1123.333882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.333882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.505802 (E_RNA) where: Base-Base interactions energy: -759.829 where: short stacking energy: -288.854 Base-Backbone interact. energy: -2.999 local terms energy: -361.677415 where: bonds (distance) C4'-P energy: -63.844 bonds (distance) P-C4' energy: -87.476 flat angles C4'-P-C4' energy: -76.433 flat angles P-C4'-P energy: -65.169 tors. eta vs tors. theta energy: -68.755 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: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1060.801245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.801245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.925529 (E_RNA) where: Base-Base interactions energy: -755.071 where: short stacking energy: -302.571 Base-Backbone interact. energy: 9.237 local terms energy: -324.091196 where: bonds (distance) C4'-P energy: -76.627 bonds (distance) P-C4' energy: -64.038 flat angles C4'-P-C4' energy: -72.256 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -73.932 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: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1648.203155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.203155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.382213 (E_RNA) where: Base-Base interactions energy: -1183.741 where: short stacking energy: -457.156 Base-Backbone interact. energy: -2.533 local terms energy: -466.108200 where: bonds (distance) C4'-P energy: -71.923 bonds (distance) P-C4' energy: -94.373 flat angles C4'-P-C4' energy: -101.830 flat angles P-C4'-P energy: -73.095 tors. eta vs tors. theta energy: -124.887 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1585.517265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.517265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.862275 (E_RNA) where: Base-Base interactions energy: -1129.060 where: short stacking energy: -425.166 Base-Backbone interact. energy: -2.371 local terms energy: -455.431351 where: bonds (distance) C4'-P energy: -91.227 bonds (distance) P-C4' energy: -86.208 flat angles C4'-P-C4' energy: -93.696 flat angles P-C4'-P energy: -65.055 tors. eta vs tors. theta energy: -119.246 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1540.390608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.390608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.211432 (E_RNA) where: Base-Base interactions energy: -1074.298 where: short stacking energy: -419.181 Base-Backbone interact. energy: -1.574 local terms energy: -465.338983 where: bonds (distance) C4'-P energy: -84.816 bonds (distance) P-C4' energy: -94.329 flat angles C4'-P-C4' energy: -95.896 flat angles P-C4'-P energy: -76.274 tors. eta vs tors. theta energy: -114.024 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: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1406.109195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.109195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.826997 (E_RNA) where: Base-Base interactions energy: -997.309 where: short stacking energy: -394.182 Base-Backbone interact. energy: 3.727 local terms energy: -414.245631 where: bonds (distance) C4'-P energy: -77.284 bonds (distance) P-C4' energy: -82.244 flat angles C4'-P-C4' energy: -92.707 flat angles P-C4'-P energy: -66.451 tors. eta vs tors. theta energy: -95.560 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1366.586311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.586311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.908121 (E_RNA) where: Base-Base interactions energy: -944.847 where: short stacking energy: -364.517 Base-Backbone interact. energy: -1.456 local terms energy: -421.605370 where: bonds (distance) C4'-P energy: -81.650 bonds (distance) P-C4' energy: -93.333 flat angles C4'-P-C4' energy: -97.310 flat angles P-C4'-P energy: -56.126 tors. eta vs tors. theta energy: -93.186 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: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1296.196469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.196469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.679453 (E_RNA) where: Base-Base interactions energy: -924.548 where: short stacking energy: -393.298 Base-Backbone interact. energy: -3.434 local terms energy: -374.697619 where: bonds (distance) C4'-P energy: -72.595 bonds (distance) P-C4' energy: -72.290 flat angles C4'-P-C4' energy: -71.773 flat angles P-C4'-P energy: -54.176 tors. eta vs tors. theta energy: -103.864 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: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1289.482591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.482591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.167271 (E_RNA) where: Base-Base interactions energy: -921.685 where: short stacking energy: -356.345 Base-Backbone interact. energy: -1.251 local terms energy: -368.231307 where: bonds (distance) C4'-P energy: -66.839 bonds (distance) P-C4' energy: -74.227 flat angles C4'-P-C4' energy: -78.602 flat angles P-C4'-P energy: -55.541 tors. eta vs tors. theta energy: -93.023 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: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1130.739226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.739226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.006716 (E_RNA) where: Base-Base interactions energy: -770.811 where: short stacking energy: -325.699 Base-Backbone interact. energy: -3.690 local terms energy: -360.505693 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -75.841 flat angles C4'-P-C4' energy: -89.577 flat angles P-C4'-P energy: -62.661 tors. eta vs tors. theta energy: -74.201 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1156.200582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.200582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.828406 (E_RNA) where: Base-Base interactions energy: -817.948 where: short stacking energy: -305.008 Base-Backbone interact. energy: -2.642 local terms energy: -338.238747 where: bonds (distance) C4'-P energy: -70.267 bonds (distance) P-C4' energy: -75.498 flat angles C4'-P-C4' energy: -84.181 flat angles P-C4'-P energy: -47.221 tors. eta vs tors. theta energy: -61.072 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1030.932501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.932501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.053628 (E_RNA) where: Base-Base interactions energy: -708.045 where: short stacking energy: -288.060 Base-Backbone interact. energy: -0.100 local terms energy: -329.908689 where: bonds (distance) C4'-P energy: -73.315 bonds (distance) P-C4' energy: -69.621 flat angles C4'-P-C4' energy: -74.812 flat angles P-C4'-P energy: -53.392 tors. eta vs tors. theta energy: -58.769 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: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1635.065776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.065776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.296389 (E_RNA) where: Base-Base interactions energy: -1154.509 where: short stacking energy: -436.570 Base-Backbone interact. energy: -2.341 local terms energy: -482.446006 where: bonds (distance) C4'-P energy: -87.804 bonds (distance) P-C4' energy: -86.320 flat angles C4'-P-C4' energy: -108.945 flat angles P-C4'-P energy: -77.736 tors. eta vs tors. theta energy: -121.640 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: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1558.176960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.176960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.551264 (E_RNA) where: Base-Base interactions energy: -1094.594 where: short stacking energy: -424.392 Base-Backbone interact. energy: -2.355 local terms energy: -462.602366 where: bonds (distance) C4'-P energy: -96.126 bonds (distance) P-C4' energy: -93.173 flat angles C4'-P-C4' energy: -86.240 flat angles P-C4'-P energy: -70.919 tors. eta vs tors. theta energy: -116.145 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1560.881116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.881116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.523634 (E_RNA) where: Base-Base interactions energy: -1114.522 where: short stacking energy: -452.097 Base-Backbone interact. energy: -2.855 local terms energy: -444.146235 where: bonds (distance) C4'-P energy: -84.770 bonds (distance) P-C4' energy: -76.366 flat angles C4'-P-C4' energy: -103.605 flat angles P-C4'-P energy: -61.118 tors. eta vs tors. theta energy: -118.287 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1402.025209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.025209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.655480 (E_RNA) where: Base-Base interactions energy: -963.004 where: short stacking energy: -392.680 Base-Backbone interact. energy: -1.406 local terms energy: -440.245484 where: bonds (distance) C4'-P energy: -81.845 bonds (distance) P-C4' energy: -95.368 flat angles C4'-P-C4' energy: -90.656 flat angles P-C4'-P energy: -69.005 tors. eta vs tors. theta energy: -103.371 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1369.744483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.744483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.895723 (E_RNA) where: Base-Base interactions energy: -965.634 where: short stacking energy: -379.165 Base-Backbone interact. energy: -0.191 local terms energy: -405.070952 where: bonds (distance) C4'-P energy: -78.403 bonds (distance) P-C4' energy: -87.894 flat angles C4'-P-C4' energy: -94.893 flat angles P-C4'-P energy: -54.457 tors. eta vs tors. theta energy: -89.424 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1275.414753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.414753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.836104 (E_RNA) where: Base-Base interactions energy: -878.954 where: short stacking energy: -362.665 Base-Backbone interact. energy: -3.071 local terms energy: -401.811257 where: bonds (distance) C4'-P energy: -67.052 bonds (distance) P-C4' energy: -87.607 flat angles C4'-P-C4' energy: -89.831 flat angles P-C4'-P energy: -59.287 tors. eta vs tors. theta energy: -98.034 Dist. restrs. and SS energy: 8.421 (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: 303 Temperature: 1.200000 Total energy: -1253.307903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.307903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.801138 (E_RNA) where: Base-Base interactions energy: -902.041 where: short stacking energy: -352.027 Base-Backbone interact. energy: 0.918 local terms energy: -353.677841 where: bonds (distance) C4'-P energy: -64.834 bonds (distance) P-C4' energy: -72.787 flat angles C4'-P-C4' energy: -83.853 flat angles P-C4'-P energy: -57.703 tors. eta vs tors. theta energy: -74.502 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1185.614031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.614031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.350618 (E_RNA) where: Base-Base interactions energy: -816.609 where: short stacking energy: -321.782 Base-Backbone interact. energy: -2.822 local terms energy: -367.919044 where: bonds (distance) C4'-P energy: -71.587 bonds (distance) P-C4' energy: -79.774 flat angles C4'-P-C4' energy: -92.692 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -70.954 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: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1117.829561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.829561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.184176 (E_RNA) where: Base-Base interactions energy: -804.262 where: short stacking energy: -309.390 Base-Backbone interact. energy: 0.956 local terms energy: -319.877958 where: bonds (distance) C4'-P energy: -57.316 bonds (distance) P-C4' energy: -73.077 flat angles C4'-P-C4' energy: -75.581 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -73.460 Dist. restrs. and SS energy: 5.355 (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: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1043.192729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.192729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.004142 (E_RNA) where: Base-Base interactions energy: -738.347 where: short stacking energy: -275.285 Base-Backbone interact. energy: 2.470 local terms energy: -316.127939 where: bonds (distance) C4'-P energy: -70.134 bonds (distance) P-C4' energy: -77.868 flat angles C4'-P-C4' energy: -72.307 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -56.155 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: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1642.355144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.355144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.760849 (E_RNA) where: Base-Base interactions energy: -1137.621 where: short stacking energy: -426.954 Base-Backbone interact. energy: -1.886 local terms energy: -507.253785 where: bonds (distance) C4'-P energy: -95.869 bonds (distance) P-C4' energy: -111.413 flat angles C4'-P-C4' energy: -96.650 flat angles P-C4'-P energy: -79.371 tors. eta vs tors. theta energy: -123.951 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1557.611740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.611740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.780887 (E_RNA) where: Base-Base interactions energy: -1117.732 where: short stacking energy: -436.539 Base-Backbone interact. energy: 1.070 local terms energy: -444.119092 where: bonds (distance) C4'-P energy: -78.101 bonds (distance) P-C4' energy: -98.081 flat angles C4'-P-C4' energy: -100.349 flat angles P-C4'-P energy: -52.767 tors. eta vs tors. theta energy: -114.821 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: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1566.401146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.401146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.955665 (E_RNA) where: Base-Base interactions energy: -1098.246 where: short stacking energy: -431.779 Base-Backbone interact. energy: -3.492 local terms energy: -465.218414 where: bonds (distance) C4'-P energy: -92.295 bonds (distance) P-C4' energy: -86.921 flat angles C4'-P-C4' energy: -102.456 flat angles P-C4'-P energy: -65.932 tors. eta vs tors. theta energy: -117.615 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1375.260737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.260737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.794246 (E_RNA) where: Base-Base interactions energy: -950.310 where: short stacking energy: -375.830 Base-Backbone interact. energy: -3.681 local terms energy: -424.803291 where: bonds (distance) C4'-P energy: -82.232 bonds (distance) P-C4' energy: -87.182 flat angles C4'-P-C4' energy: -96.960 flat angles P-C4'-P energy: -56.770 tors. eta vs tors. theta energy: -101.659 Dist. restrs. and SS energy: 3.534 (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: 304 Temperature: 1.100000 Total energy: -1300.158884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.158884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.707716 (E_RNA) where: Base-Base interactions energy: -898.585 where: short stacking energy: -367.969 Base-Backbone interact. energy: 0.462 local terms energy: -411.584573 where: bonds (distance) C4'-P energy: -69.823 bonds (distance) P-C4' energy: -80.493 flat angles C4'-P-C4' energy: -101.030 flat angles P-C4'-P energy: -55.782 tors. eta vs tors. theta energy: -104.457 Dist. restrs. and SS energy: 9.549 (S_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: 304 Temperature: 1.150000 Total energy: -1327.504872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.504872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.635446 (E_RNA) where: Base-Base interactions energy: -937.978 where: short stacking energy: -357.109 Base-Backbone interact. energy: -1.876 local terms energy: -389.781518 where: bonds (distance) C4'-P energy: -83.901 bonds (distance) P-C4' energy: -75.646 flat angles C4'-P-C4' energy: -89.002 flat angles P-C4'-P energy: -53.687 tors. eta vs tors. theta energy: -87.545 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1271.307556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.307556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.815335 (E_RNA) where: Base-Base interactions energy: -909.483 where: short stacking energy: -351.133 Base-Backbone interact. energy: 1.812 local terms energy: -365.144777 where: bonds (distance) C4'-P energy: -70.530 bonds (distance) P-C4' energy: -88.507 flat angles C4'-P-C4' energy: -64.554 flat angles P-C4'-P energy: -51.686 tors. eta vs tors. theta energy: -89.868 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1155.535929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.535929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.484802 (E_RNA) where: Base-Base interactions energy: -809.832 where: short stacking energy: -311.173 Base-Backbone interact. energy: -3.369 local terms energy: -346.284200 where: bonds (distance) C4'-P energy: -76.898 bonds (distance) P-C4' energy: -85.025 flat angles C4'-P-C4' energy: -66.579 flat angles P-C4'-P energy: -44.320 tors. eta vs tors. theta energy: -73.461 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1094.253535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.253535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.375862 (E_RNA) where: Base-Base interactions energy: -740.427 where: short stacking energy: -302.418 Base-Backbone interact. energy: -0.364 local terms energy: -362.584674 where: bonds (distance) C4'-P energy: -72.481 bonds (distance) P-C4' energy: -77.614 flat angles C4'-P-C4' energy: -88.407 flat angles P-C4'-P energy: -53.771 tors. eta vs tors. theta energy: -70.312 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: 304 Temperature: 1.350000 Total energy: -1063.269733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.269733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.688890 (E_RNA) where: Base-Base interactions energy: -734.070 where: short stacking energy: -287.920 Base-Backbone interact. energy: 0.990 local terms energy: -337.608448 where: bonds (distance) C4'-P energy: -72.151 bonds (distance) P-C4' energy: -68.196 flat angles C4'-P-C4' energy: -70.785 flat angles P-C4'-P energy: -61.413 tors. eta vs tors. theta energy: -65.065 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1649.185581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.185581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.989893 (E_RNA) where: Base-Base interactions energy: -1155.794 where: short stacking energy: -445.833 Base-Backbone interact. energy: -3.966 local terms energy: -495.230452 where: bonds (distance) C4'-P energy: -88.193 bonds (distance) P-C4' energy: -95.801 flat angles C4'-P-C4' energy: -107.829 flat angles P-C4'-P energy: -72.432 tors. eta vs tors. theta energy: -130.976 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1586.680580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.680580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.788044 (E_RNA) where: Base-Base interactions energy: -1111.669 where: short stacking energy: -423.457 Base-Backbone interact. energy: -1.492 local terms energy: -474.627093 where: bonds (distance) C4'-P energy: -87.421 bonds (distance) P-C4' energy: -103.733 flat angles C4'-P-C4' energy: -104.334 flat angles P-C4'-P energy: -66.660 tors. eta vs tors. theta energy: -112.479 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: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1542.807721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.807721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.374462 (E_RNA) where: Base-Base interactions energy: -1097.921 where: short stacking energy: -435.058 Base-Backbone interact. energy: 0.283 local terms energy: -445.735706 where: bonds (distance) C4'-P energy: -84.645 bonds (distance) P-C4' energy: -80.993 flat angles C4'-P-C4' energy: -94.193 flat angles P-C4'-P energy: -65.110 tors. eta vs tors. theta energy: -120.794 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1393.647770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.647770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.429322 (E_RNA) where: Base-Base interactions energy: -961.258 where: short stacking energy: -379.940 Base-Backbone interact. energy: -1.481 local terms energy: -434.690150 where: bonds (distance) C4'-P energy: -75.810 bonds (distance) P-C4' energy: -84.913 flat angles C4'-P-C4' energy: -101.976 flat angles P-C4'-P energy: -67.209 tors. eta vs tors. theta energy: -104.783 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: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1317.392128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.392128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.442211 (E_RNA) where: Base-Base interactions energy: -905.814 where: short stacking energy: -374.837 Base-Backbone interact. energy: 2.161 local terms energy: -423.789250 where: bonds (distance) C4'-P energy: -79.475 bonds (distance) P-C4' energy: -88.905 flat angles C4'-P-C4' energy: -95.626 flat angles P-C4'-P energy: -56.337 tors. eta vs tors. theta energy: -103.447 Dist. restrs. and SS energy: 10.050 (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: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1317.368632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.368632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.551147 (E_RNA) where: Base-Base interactions energy: -938.500 where: short stacking energy: -364.372 Base-Backbone interact. energy: -4.215 local terms energy: -375.836076 where: bonds (distance) C4'-P energy: -70.514 bonds (distance) P-C4' energy: -77.898 flat angles C4'-P-C4' energy: -97.521 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -80.736 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1274.324599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.324599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.828047 (E_RNA) where: Base-Base interactions energy: -904.762 where: short stacking energy: -350.383 Base-Backbone interact. energy: -4.043 local terms energy: -367.023735 where: bonds (distance) C4'-P energy: -78.999 bonds (distance) P-C4' energy: -71.876 flat angles C4'-P-C4' energy: -79.807 flat angles P-C4'-P energy: -51.094 tors. eta vs tors. theta energy: -85.248 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1164.609086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.609086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.295703 (E_RNA) where: Base-Base interactions energy: -821.912 where: short stacking energy: -306.273 Base-Backbone interact. energy: 5.199 local terms energy: -349.581878 where: bonds (distance) C4'-P energy: -84.150 bonds (distance) P-C4' energy: -75.397 flat angles C4'-P-C4' energy: -78.660 flat angles P-C4'-P energy: -50.548 tors. eta vs tors. theta energy: -60.827 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: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1108.675719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.675719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.154250 (E_RNA) where: Base-Base interactions energy: -757.763 where: short stacking energy: -289.255 Base-Backbone interact. energy: 1.883 local terms energy: -363.274755 where: bonds (distance) C4'-P energy: -86.665 bonds (distance) P-C4' energy: -70.962 flat angles C4'-P-C4' energy: -84.056 flat angles P-C4'-P energy: -46.484 tors. eta vs tors. theta energy: -75.107 Dist. restrs. and SS energy: 10.479 (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: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1058.860381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.860381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.991255 (E_RNA) where: Base-Base interactions energy: -757.226 where: short stacking energy: -309.215 Base-Backbone interact. energy: -3.209 local terms energy: -308.556103 where: bonds (distance) C4'-P energy: -59.282 bonds (distance) P-C4' energy: -77.041 flat angles C4'-P-C4' energy: -64.199 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -65.780 Dist. restrs. and SS energy: 10.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1647.281727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.281727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.178471 (E_RNA) where: Base-Base interactions energy: -1175.093 where: short stacking energy: -440.158 Base-Backbone interact. energy: -1.290 local terms energy: -475.795287 where: bonds (distance) C4'-P energy: -95.133 bonds (distance) P-C4' energy: -84.119 flat angles C4'-P-C4' energy: -98.327 flat angles P-C4'-P energy: -72.352 tors. eta vs tors. theta energy: -125.864 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1579.243350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.243350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.542747 (E_RNA) where: Base-Base interactions energy: -1143.436 where: short stacking energy: -427.694 Base-Backbone interact. energy: -6.028 local terms energy: -431.079276 where: bonds (distance) C4'-P energy: -81.442 bonds (distance) P-C4' energy: -76.219 flat angles C4'-P-C4' energy: -95.947 flat angles P-C4'-P energy: -61.288 tors. eta vs tors. theta energy: -116.184 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1580.397246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.397246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.219333 (E_RNA) where: Base-Base interactions energy: -1098.593 where: short stacking energy: -427.809 Base-Backbone interact. energy: -5.355 local terms energy: -477.271540 where: bonds (distance) C4'-P energy: -81.147 bonds (distance) P-C4' energy: -80.004 flat angles C4'-P-C4' energy: -107.813 flat angles P-C4'-P energy: -77.538 tors. eta vs tors. theta energy: -130.770 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1408.165353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.165353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.081814 (E_RNA) where: Base-Base interactions energy: -987.282 where: short stacking energy: -384.546 Base-Backbone interact. energy: -3.809 local terms energy: -420.990821 where: bonds (distance) C4'-P energy: -82.648 bonds (distance) P-C4' energy: -81.132 flat angles C4'-P-C4' energy: -97.145 flat angles P-C4'-P energy: -53.978 tors. eta vs tors. theta energy: -106.088 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: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1320.206636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.206636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.998143 (E_RNA) where: Base-Base interactions energy: -919.475 where: short stacking energy: -355.149 Base-Backbone interact. energy: -0.187 local terms energy: -401.336187 where: bonds (distance) C4'-P energy: -95.497 bonds (distance) P-C4' energy: -82.822 flat angles C4'-P-C4' energy: -94.254 flat angles P-C4'-P energy: -48.331 tors. eta vs tors. theta energy: -80.432 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1300.180396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.180396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.661108 (E_RNA) where: Base-Base interactions energy: -888.530 where: short stacking energy: -371.843 Base-Backbone interact. energy: -0.281 local terms energy: -417.850267 where: bonds (distance) C4'-P energy: -93.294 bonds (distance) P-C4' energy: -80.105 flat angles C4'-P-C4' energy: -91.135 flat angles P-C4'-P energy: -60.747 tors. eta vs tors. theta energy: -92.570 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1280.286687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.286687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.456096 (E_RNA) where: Base-Base interactions energy: -897.619 where: short stacking energy: -342.809 Base-Backbone interact. energy: -2.152 local terms energy: -381.684968 where: bonds (distance) C4'-P energy: -72.004 bonds (distance) P-C4' energy: -85.982 flat angles C4'-P-C4' energy: -80.341 flat angles P-C4'-P energy: -59.401 tors. eta vs tors. theta energy: -83.957 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: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1173.998744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.998744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.878694 (E_RNA) where: Base-Base interactions energy: -820.018 where: short stacking energy: -320.533 Base-Backbone interact. energy: -1.712 local terms energy: -355.148626 where: bonds (distance) C4'-P energy: -64.185 bonds (distance) P-C4' energy: -77.227 flat angles C4'-P-C4' energy: -86.137 flat angles P-C4'-P energy: -52.528 tors. eta vs tors. theta energy: -75.071 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1097.904184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.904184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.185599 (E_RNA) where: Base-Base interactions energy: -753.226 where: short stacking energy: -299.839 Base-Backbone interact. energy: 2.181 local terms energy: -357.141235 where: bonds (distance) C4'-P energy: -67.445 bonds (distance) P-C4' energy: -80.835 flat angles C4'-P-C4' energy: -91.348 flat angles P-C4'-P energy: -49.964 tors. eta vs tors. theta energy: -67.549 Dist. restrs. and SS energy: 10.281 (S_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: -1044.537893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.537893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.657347 (E_RNA) where: Base-Base interactions energy: -734.172 where: short stacking energy: -290.979 Base-Backbone interact. energy: -1.477 local terms energy: -319.007979 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -83.579 flat angles C4'-P-C4' energy: -64.520 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -68.020 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: 307 Temperature: 0.900000 Total energy: -1666.634269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.634269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.327849 (E_RNA) where: Base-Base interactions energy: -1193.330 where: short stacking energy: -450.710 Base-Backbone interact. energy: -1.160 local terms energy: -475.837943 where: bonds (distance) C4'-P energy: -84.378 bonds (distance) P-C4' energy: -95.863 flat angles C4'-P-C4' energy: -101.289 flat angles P-C4'-P energy: -72.316 tors. eta vs tors. theta energy: -121.993 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1589.847913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.847913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.501119 (E_RNA) where: Base-Base interactions energy: -1125.106 where: short stacking energy: -429.629 Base-Backbone interact. energy: -1.335 local terms energy: -464.060176 where: bonds (distance) C4'-P energy: -89.892 bonds (distance) P-C4' energy: -83.982 flat angles C4'-P-C4' energy: -100.689 flat angles P-C4'-P energy: -67.207 tors. eta vs tors. theta energy: -122.289 Dist. restrs. and SS energy: 0.653 (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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1563.533833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.533833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.374319 (E_RNA) where: Base-Base interactions energy: -1127.194 where: short stacking energy: -413.111 Base-Backbone interact. energy: -2.832 local terms energy: -435.348632 where: bonds (distance) C4'-P energy: -85.626 bonds (distance) P-C4' energy: -89.716 flat angles C4'-P-C4' energy: -96.339 flat angles P-C4'-P energy: -47.644 tors. eta vs tors. theta energy: -116.024 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1432.162756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.162756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.107319 (E_RNA) where: Base-Base interactions energy: -989.089 where: short stacking energy: -382.956 Base-Backbone interact. energy: -5.640 local terms energy: -439.379110 where: bonds (distance) C4'-P energy: -77.156 bonds (distance) P-C4' energy: -82.511 flat angles C4'-P-C4' energy: -99.673 flat angles P-C4'-P energy: -69.406 tors. eta vs tors. theta energy: -110.634 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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1335.912634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.912634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.597428 (E_RNA) where: Base-Base interactions energy: -930.055 where: short stacking energy: -364.673 Base-Backbone interact. energy: -1.482 local terms energy: -406.060857 where: bonds (distance) C4'-P energy: -66.386 bonds (distance) P-C4' energy: -87.896 flat angles C4'-P-C4' energy: -96.974 flat angles P-C4'-P energy: -61.029 tors. eta vs tors. theta energy: -93.776 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: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1312.264035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.264035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.388616 (E_RNA) where: Base-Base interactions energy: -908.836 where: short stacking energy: -347.009 Base-Backbone interact. energy: -0.537 local terms energy: -405.015300 where: bonds (distance) C4'-P energy: -77.671 bonds (distance) P-C4' energy: -92.183 flat angles C4'-P-C4' energy: -84.928 flat angles P-C4'-P energy: -59.076 tors. eta vs tors. theta energy: -91.157 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: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1213.323707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.323707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.106605 (E_RNA) where: Base-Base interactions energy: -841.013 where: short stacking energy: -333.549 Base-Backbone interact. energy: -1.396 local terms energy: -381.697418 where: bonds (distance) C4'-P energy: -75.992 bonds (distance) P-C4' energy: -92.170 flat angles C4'-P-C4' energy: -73.487 flat angles P-C4'-P energy: -62.512 tors. eta vs tors. theta energy: -77.537 Dist. restrs. and SS energy: 10.783 (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: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1196.954698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.954698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.346052 (E_RNA) where: Base-Base interactions energy: -835.808 where: short stacking energy: -325.407 Base-Backbone interact. energy: -4.486 local terms energy: -367.051857 where: bonds (distance) C4'-P energy: -63.935 bonds (distance) P-C4' energy: -76.811 flat angles C4'-P-C4' energy: -88.254 flat angles P-C4'-P energy: -51.711 tors. eta vs tors. theta energy: -86.342 Dist. restrs. and SS energy: 10.391 (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: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1166.649010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.649010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.037681 (E_RNA) where: Base-Base interactions energy: -820.674 where: short stacking energy: -310.706 Base-Backbone interact. energy: -0.784 local terms energy: -346.579633 where: bonds (distance) C4'-P energy: -71.949 bonds (distance) P-C4' energy: -73.788 flat angles C4'-P-C4' energy: -72.123 flat angles P-C4'-P energy: -63.937 tors. eta vs tors. theta energy: -64.782 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -987.337700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.337700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.792167 (E_RNA) where: Base-Base interactions energy: -661.620 where: short stacking energy: -263.462 Base-Backbone interact. energy: 1.965 local terms energy: -339.136643 where: bonds (distance) C4'-P energy: -75.146 bonds (distance) P-C4' energy: -60.670 flat angles C4'-P-C4' energy: -94.495 flat angles P-C4'-P energy: -53.580 tors. eta vs tors. theta energy: -55.245 Dist. restrs. and SS energy: 11.454 (S_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: 308 Temperature: 0.900000 Total energy: -1688.309909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.309909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.595197 (E_RNA) where: Base-Base interactions energy: -1217.815 where: short stacking energy: -461.822 Base-Backbone interact. energy: -3.019 local terms energy: -471.761375 where: bonds (distance) C4'-P energy: -85.838 bonds (distance) P-C4' energy: -87.504 flat angles C4'-P-C4' energy: -99.172 flat angles P-C4'-P energy: -70.896 tors. eta vs tors. theta energy: -128.351 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1564.268825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.268825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.090418 (E_RNA) where: Base-Base interactions energy: -1095.849 where: short stacking energy: -432.226 Base-Backbone interact. energy: -1.930 local terms energy: -467.311706 where: bonds (distance) C4'-P energy: -76.045 bonds (distance) P-C4' energy: -94.310 flat angles C4'-P-C4' energy: -98.556 flat angles P-C4'-P energy: -68.901 tors. eta vs tors. theta energy: -129.499 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1551.195590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.195590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.651412 (E_RNA) where: Base-Base interactions energy: -1103.043 where: short stacking energy: -422.944 Base-Backbone interact. energy: -1.703 local terms energy: -451.905357 where: bonds (distance) C4'-P energy: -92.519 bonds (distance) P-C4' energy: -90.484 flat angles C4'-P-C4' energy: -88.797 flat angles P-C4'-P energy: -69.292 tors. eta vs tors. theta energy: -110.813 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1426.516721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.516721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.842002 (E_RNA) where: Base-Base interactions energy: -994.984 where: short stacking energy: -370.578 Base-Backbone interact. energy: -1.720 local terms energy: -432.138725 where: bonds (distance) C4'-P energy: -73.461 bonds (distance) P-C4' energy: -85.358 flat angles C4'-P-C4' energy: -105.534 flat angles P-C4'-P energy: -60.554 tors. eta vs tors. theta energy: -107.232 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: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1359.201089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.201089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.387736 (E_RNA) where: Base-Base interactions energy: -970.493 where: short stacking energy: -372.587 Base-Backbone interact. energy: -1.861 local terms energy: -388.034006 where: bonds (distance) C4'-P energy: -76.736 bonds (distance) P-C4' energy: -73.871 flat angles C4'-P-C4' energy: -91.343 flat angles P-C4'-P energy: -58.455 tors. eta vs tors. theta energy: -87.630 Dist. restrs. and SS energy: 1.187 (S_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: 308 Temperature: 1.150000 Total energy: -1363.060937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.060937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.022844 (E_RNA) where: Base-Base interactions energy: -949.965 where: short stacking energy: -376.748 Base-Backbone interact. energy: -0.398 local terms energy: -413.659642 where: bonds (distance) C4'-P energy: -89.289 bonds (distance) P-C4' energy: -80.170 flat angles C4'-P-C4' energy: -91.144 flat angles P-C4'-P energy: -62.273 tors. eta vs tors. theta energy: -90.783 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1220.344216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.344216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.585674 (E_RNA) where: Base-Base interactions energy: -851.339 where: short stacking energy: -349.969 Base-Backbone interact. energy: -0.874 local terms energy: -376.371961 where: bonds (distance) C4'-P energy: -82.091 bonds (distance) P-C4' energy: -74.928 flat angles C4'-P-C4' energy: -80.762 flat angles P-C4'-P energy: -50.784 tors. eta vs tors. theta energy: -87.807 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1209.905567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.905567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.281327 (E_RNA) where: Base-Base interactions energy: -818.870 where: short stacking energy: -320.850 Base-Backbone interact. energy: -2.380 local terms energy: -394.030773 where: bonds (distance) C4'-P energy: -81.561 bonds (distance) P-C4' energy: -78.664 flat angles C4'-P-C4' energy: -88.963 flat angles P-C4'-P energy: -65.044 tors. eta vs tors. theta energy: -79.798 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: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1122.761909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.761909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.349989 (E_RNA) where: Base-Base interactions energy: -784.978 where: short stacking energy: -316.222 Base-Backbone interact. energy: -2.908 local terms energy: -336.464634 where: bonds (distance) C4'-P energy: -75.632 bonds (distance) P-C4' energy: -72.537 flat angles C4'-P-C4' energy: -88.678 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -54.362 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: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -991.289909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.289909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.176668 (E_RNA) where: Base-Base interactions energy: -673.882 where: short stacking energy: -269.121 Base-Backbone interact. energy: 2.557 local terms energy: -329.851856 where: bonds (distance) C4'-P energy: -61.803 bonds (distance) P-C4' energy: -66.337 flat angles C4'-P-C4' energy: -94.540 flat angles P-C4'-P energy: -54.702 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 9.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1670.718010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.718010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.398759 (E_RNA) where: Base-Base interactions energy: -1177.686 where: short stacking energy: -438.298 Base-Backbone interact. energy: -2.690 local terms energy: -495.022963 where: bonds (distance) C4'-P energy: -91.301 bonds (distance) P-C4' energy: -99.824 flat angles C4'-P-C4' energy: -104.978 flat angles P-C4'-P energy: -71.248 tors. eta vs tors. theta energy: -127.671 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1597.743519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.743519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.227832 (E_RNA) where: Base-Base interactions energy: -1152.013 where: short stacking energy: -432.969 Base-Backbone interact. energy: -3.013 local terms energy: -444.201297 where: bonds (distance) C4'-P energy: -64.168 bonds (distance) P-C4' energy: -103.609 flat angles C4'-P-C4' energy: -97.504 flat angles P-C4'-P energy: -62.323 tors. eta vs tors. theta energy: -116.597 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1506.025076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.025076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.685636 (E_RNA) where: Base-Base interactions energy: -1060.043 where: short stacking energy: -428.803 Base-Backbone interact. energy: 1.170 local terms energy: -448.812400 where: bonds (distance) C4'-P energy: -84.534 bonds (distance) P-C4' energy: -83.376 flat angles C4'-P-C4' energy: -96.916 flat angles P-C4'-P energy: -67.737 tors. eta vs tors. theta energy: -116.250 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1416.603329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.603329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.014388 (E_RNA) where: Base-Base interactions energy: -1008.617 where: short stacking energy: -397.374 Base-Backbone interact. energy: -3.067 local terms energy: -408.329944 where: bonds (distance) C4'-P energy: -81.215 bonds (distance) P-C4' energy: -81.728 flat angles C4'-P-C4' energy: -93.219 flat angles P-C4'-P energy: -51.193 tors. eta vs tors. theta energy: -100.975 Dist. restrs. and SS energy: 3.411 (S_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: 309 Temperature: 1.100000 Total energy: -1381.019603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.019603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.879016 (E_RNA) where: Base-Base interactions energy: -972.485 where: short stacking energy: -372.481 Base-Backbone interact. energy: -2.572 local terms energy: -406.821973 where: bonds (distance) C4'-P energy: -92.849 bonds (distance) P-C4' energy: -79.896 flat angles C4'-P-C4' energy: -96.244 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -90.372 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1313.653199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.653199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.168291 (E_RNA) where: Base-Base interactions energy: -923.895 where: short stacking energy: -365.600 Base-Backbone interact. energy: -0.872 local terms energy: -390.401468 where: bonds (distance) C4'-P energy: -66.282 bonds (distance) P-C4' energy: -85.446 flat angles C4'-P-C4' energy: -86.913 flat angles P-C4'-P energy: -62.577 tors. eta vs tors. theta energy: -89.183 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1247.876960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.876960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.759258 (E_RNA) where: Base-Base interactions energy: -872.688 where: short stacking energy: -356.214 Base-Backbone interact. energy: -2.980 local terms energy: -381.091371 where: bonds (distance) C4'-P energy: -73.169 bonds (distance) P-C4' energy: -72.190 flat angles C4'-P-C4' energy: -94.639 flat angles P-C4'-P energy: -48.909 tors. eta vs tors. theta energy: -92.185 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1183.777295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.777295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.053519 (E_RNA) where: Base-Base interactions energy: -807.354 where: short stacking energy: -328.014 Base-Backbone interact. energy: -1.479 local terms energy: -381.220607 where: bonds (distance) C4'-P energy: -69.965 bonds (distance) P-C4' energy: -90.972 flat angles C4'-P-C4' energy: -87.995 flat angles P-C4'-P energy: -50.780 tors. eta vs tors. theta energy: -81.510 Dist. restrs. and SS energy: 6.276 (S_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: 309 Temperature: 1.300000 Total energy: -1158.887746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.887746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.397143 (E_RNA) where: Base-Base interactions energy: -811.768 where: short stacking energy: -334.215 Base-Backbone interact. energy: 5.597 local terms energy: -354.226401 where: bonds (distance) C4'-P energy: -81.768 bonds (distance) P-C4' energy: -78.060 flat angles C4'-P-C4' energy: -75.129 flat angles P-C4'-P energy: -53.486 tors. eta vs tors. theta energy: -65.783 Dist. restrs. and SS energy: 1.509 (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: 309 Temperature: 1.350000 Total energy: -995.002604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.002604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.712688 (E_RNA) where: Base-Base interactions energy: -699.309 where: short stacking energy: -272.101 Base-Backbone interact. energy: -0.576 local terms energy: -301.826852 where: bonds (distance) C4'-P energy: -66.259 bonds (distance) P-C4' energy: -67.296 flat angles C4'-P-C4' energy: -68.707 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -67.874 Dist. restrs. and SS energy: 6.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1678.186369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.186369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.930219 (E_RNA) where: Base-Base interactions energy: -1193.506 where: short stacking energy: -466.378 Base-Backbone interact. energy: 2.753 local terms energy: -492.177325 where: bonds (distance) C4'-P energy: -103.142 bonds (distance) P-C4' energy: -91.622 flat angles C4'-P-C4' energy: -107.098 flat angles P-C4'-P energy: -66.070 tors. eta vs tors. theta energy: -124.246 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: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1627.710239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.710239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.572257 (E_RNA) where: Base-Base interactions energy: -1136.304 where: short stacking energy: -441.477 Base-Backbone interact. energy: -3.800 local terms energy: -488.468406 where: bonds (distance) C4'-P energy: -94.350 bonds (distance) P-C4' energy: -93.160 flat angles C4'-P-C4' energy: -107.245 flat angles P-C4'-P energy: -69.485 tors. eta vs tors. theta energy: -124.228 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1530.792445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.792445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.621575 (E_RNA) where: Base-Base interactions energy: -1071.054 where: short stacking energy: -454.507 Base-Backbone interact. energy: -2.705 local terms energy: -457.862466 where: bonds (distance) C4'-P energy: -85.066 bonds (distance) P-C4' energy: -83.864 flat angles C4'-P-C4' energy: -100.085 flat angles P-C4'-P energy: -61.405 tors. eta vs tors. theta energy: -127.443 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1398.397395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.397395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.281269 (E_RNA) where: Base-Base interactions energy: -974.676 where: short stacking energy: -380.478 Base-Backbone interact. energy: -3.894 local terms energy: -424.711785 where: bonds (distance) C4'-P energy: -85.296 bonds (distance) P-C4' energy: -79.271 flat angles C4'-P-C4' energy: -101.390 flat angles P-C4'-P energy: -60.428 tors. eta vs tors. theta energy: -98.326 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: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1346.681832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.681832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.977394 (E_RNA) where: Base-Base interactions energy: -928.270 where: short stacking energy: -356.105 Base-Backbone interact. energy: -3.291 local terms energy: -416.416152 where: bonds (distance) C4'-P energy: -74.130 bonds (distance) P-C4' energy: -91.312 flat angles C4'-P-C4' energy: -96.630 flat angles P-C4'-P energy: -64.402 tors. eta vs tors. theta energy: -89.942 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1301.680322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.680322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.979731 (E_RNA) where: Base-Base interactions energy: -882.673 where: short stacking energy: -359.903 Base-Backbone interact. energy: -2.405 local terms energy: -418.901324 where: bonds (distance) C4'-P energy: -82.346 bonds (distance) P-C4' energy: -91.699 flat angles C4'-P-C4' energy: -92.269 flat angles P-C4'-P energy: -53.876 tors. eta vs tors. theta energy: -98.711 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1240.255683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.255683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.041049 (E_RNA) where: Base-Base interactions energy: -860.539 where: short stacking energy: -336.308 Base-Backbone interact. energy: -3.889 local terms energy: -378.612814 where: bonds (distance) C4'-P energy: -71.370 bonds (distance) P-C4' energy: -82.557 flat angles C4'-P-C4' energy: -87.521 flat angles P-C4'-P energy: -49.839 tors. eta vs tors. theta energy: -87.326 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1217.629733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.629733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.450344 (E_RNA) where: Base-Base interactions energy: -856.003 where: short stacking energy: -329.654 Base-Backbone interact. energy: 0.754 local terms energy: -370.200920 where: bonds (distance) C4'-P energy: -85.751 bonds (distance) P-C4' energy: -86.241 flat angles C4'-P-C4' energy: -81.823 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -75.303 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1148.711583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.711583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.368408 (E_RNA) where: Base-Base interactions energy: -807.801 where: short stacking energy: -304.913 Base-Backbone interact. energy: -0.200 local terms energy: -342.367378 where: bonds (distance) C4'-P energy: -67.089 bonds (distance) P-C4' energy: -78.851 flat angles C4'-P-C4' energy: -82.838 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -75.951 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: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1005.450825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.450825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.454117 (E_RNA) where: Base-Base interactions energy: -714.092 where: short stacking energy: -284.087 Base-Backbone interact. energy: -1.239 local terms energy: -300.123075 where: bonds (distance) C4'-P energy: -64.452 bonds (distance) P-C4' energy: -72.128 flat angles C4'-P-C4' energy: -63.887 flat angles P-C4'-P energy: -44.308 tors. eta vs tors. theta energy: -55.347 Dist. restrs. and SS energy: 10.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1646.364533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.364533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.363093 (E_RNA) where: Base-Base interactions energy: -1181.457 where: short stacking energy: -436.747 Base-Backbone interact. energy: 1.281 local terms energy: -471.186866 where: bonds (distance) C4'-P energy: -85.601 bonds (distance) P-C4' energy: -94.913 flat angles C4'-P-C4' energy: -99.417 flat angles P-C4'-P energy: -67.327 tors. eta vs tors. theta energy: -123.928 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1616.433370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.433370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.760523 (E_RNA) where: Base-Base interactions energy: -1163.851 where: short stacking energy: -467.297 Base-Backbone interact. energy: -4.016 local terms energy: -450.893280 where: bonds (distance) C4'-P energy: -74.108 bonds (distance) P-C4' energy: -88.585 flat angles C4'-P-C4' energy: -98.804 flat angles P-C4'-P energy: -64.897 tors. eta vs tors. theta energy: -124.500 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: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1549.785204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.785204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.908145 (E_RNA) where: Base-Base interactions energy: -1079.245 where: short stacking energy: -432.486 Base-Backbone interact. energy: -3.126 local terms energy: -468.536781 where: bonds (distance) C4'-P energy: -88.761 bonds (distance) P-C4' energy: -93.977 flat angles C4'-P-C4' energy: -96.760 flat angles P-C4'-P energy: -66.768 tors. eta vs tors. theta energy: -122.270 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: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1418.329642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.329642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.675460 (E_RNA) where: Base-Base interactions energy: -965.748 where: short stacking energy: -380.003 Base-Backbone interact. energy: -2.884 local terms energy: -453.043804 where: bonds (distance) C4'-P energy: -83.056 bonds (distance) P-C4' energy: -101.124 flat angles C4'-P-C4' energy: -99.847 flat angles P-C4'-P energy: -72.316 tors. eta vs tors. theta energy: -96.701 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1371.570354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.570354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.781163 (E_RNA) where: Base-Base interactions energy: -958.453 where: short stacking energy: -359.719 Base-Backbone interact. energy: 2.295 local terms energy: -416.623158 where: bonds (distance) C4'-P energy: -94.719 bonds (distance) P-C4' energy: -71.016 flat angles C4'-P-C4' energy: -102.608 flat angles P-C4'-P energy: -58.948 tors. eta vs tors. theta energy: -89.332 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: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1310.323409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.323409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.254024 (E_RNA) where: Base-Base interactions energy: -907.523 where: short stacking energy: -358.501 Base-Backbone interact. energy: 3.656 local terms energy: -409.386558 where: bonds (distance) C4'-P energy: -80.670 bonds (distance) P-C4' energy: -93.376 flat angles C4'-P-C4' energy: -95.715 flat angles P-C4'-P energy: -47.517 tors. eta vs tors. theta energy: -92.108 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1281.192677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.192677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.709492 (E_RNA) where: Base-Base interactions energy: -868.122 where: short stacking energy: -338.133 Base-Backbone interact. energy: -2.500 local terms energy: -414.087187 where: bonds (distance) C4'-P energy: -81.118 bonds (distance) P-C4' energy: -89.507 flat angles C4'-P-C4' energy: -91.486 flat angles P-C4'-P energy: -66.481 tors. eta vs tors. theta energy: -85.495 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1191.998796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.998796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.026503 (E_RNA) where: Base-Base interactions energy: -845.779 where: short stacking energy: -329.486 Base-Backbone interact. energy: -0.574 local terms energy: -347.673687 where: bonds (distance) C4'-P energy: -77.420 bonds (distance) P-C4' energy: -68.366 flat angles C4'-P-C4' energy: -90.698 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -73.615 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: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1138.023622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.023622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.006934 (E_RNA) where: Base-Base interactions energy: -782.632 where: short stacking energy: -317.659 Base-Backbone interact. energy: -0.720 local terms energy: -362.654970 where: bonds (distance) C4'-P energy: -67.553 bonds (distance) P-C4' energy: -80.538 flat angles C4'-P-C4' energy: -88.496 flat angles P-C4'-P energy: -57.918 tors. eta vs tors. theta energy: -68.151 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: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1069.974279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.974279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.732175 (E_RNA) where: Base-Base interactions energy: -723.209 where: short stacking energy: -286.985 Base-Backbone interact. energy: -2.451 local terms energy: -354.072850 where: bonds (distance) C4'-P energy: -80.896 bonds (distance) P-C4' energy: -82.748 flat angles C4'-P-C4' energy: -76.694 flat angles P-C4'-P energy: -48.582 tors. eta vs tors. theta energy: -65.153 Dist. restrs. and SS energy: 9.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1655.595814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.595814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.245545 (E_RNA) where: Base-Base interactions energy: -1190.518 where: short stacking energy: -438.658 Base-Backbone interact. energy: -2.021 local terms energy: -467.706357 where: bonds (distance) C4'-P energy: -78.593 bonds (distance) P-C4' energy: -89.712 flat angles C4'-P-C4' energy: -100.323 flat angles P-C4'-P energy: -78.292 tors. eta vs tors. theta energy: -120.786 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1633.995333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.995333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.960519 (E_RNA) where: Base-Base interactions energy: -1162.384 where: short stacking energy: -460.744 Base-Backbone interact. energy: -1.562 local terms energy: -472.014435 where: bonds (distance) C4'-P energy: -72.645 bonds (distance) P-C4' energy: -86.679 flat angles C4'-P-C4' energy: -105.723 flat angles P-C4'-P energy: -75.764 tors. eta vs tors. theta energy: -131.203 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: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1537.908878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.908878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.427363 (E_RNA) where: Base-Base interactions energy: -1074.216 where: short stacking energy: -429.097 Base-Backbone interact. energy: -3.561 local terms energy: -460.650320 where: bonds (distance) C4'-P energy: -84.653 bonds (distance) P-C4' energy: -87.694 flat angles C4'-P-C4' energy: -98.978 flat angles P-C4'-P energy: -70.767 tors. eta vs tors. theta energy: -118.558 Dist. restrs. and SS energy: 0.518 (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: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1429.064625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.064625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.742288 (E_RNA) where: Base-Base interactions energy: -1000.741 where: short stacking energy: -397.726 Base-Backbone interact. energy: -1.948 local terms energy: -431.052817 where: bonds (distance) C4'-P energy: -77.228 bonds (distance) P-C4' energy: -80.107 flat angles C4'-P-C4' energy: -92.524 flat angles P-C4'-P energy: -69.209 tors. eta vs tors. theta energy: -111.986 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1361.476881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.476881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.052497 (E_RNA) where: Base-Base interactions energy: -966.479 where: short stacking energy: -383.649 Base-Backbone interact. energy: -3.274 local terms energy: -393.299851 where: bonds (distance) C4'-P energy: -82.372 bonds (distance) P-C4' energy: -68.878 flat angles C4'-P-C4' energy: -92.964 flat angles P-C4'-P energy: -56.265 tors. eta vs tors. theta energy: -92.821 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1334.102777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.102777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.967961 (E_RNA) where: Base-Base interactions energy: -924.166 where: short stacking energy: -372.462 Base-Backbone interact. energy: -3.058 local terms energy: -407.743890 where: bonds (distance) C4'-P energy: -75.464 bonds (distance) P-C4' energy: -78.853 flat angles C4'-P-C4' energy: -83.796 flat angles P-C4'-P energy: -68.114 tors. eta vs tors. theta energy: -101.516 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1256.906519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.906519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.610287 (E_RNA) where: Base-Base interactions energy: -867.541 where: short stacking energy: -339.385 Base-Backbone interact. energy: -0.695 local terms energy: -394.374712 where: bonds (distance) C4'-P energy: -88.726 bonds (distance) P-C4' energy: -77.335 flat angles C4'-P-C4' energy: -90.298 flat angles P-C4'-P energy: -56.356 tors. eta vs tors. theta energy: -81.659 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1178.601992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.601992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.119194 (E_RNA) where: Base-Base interactions energy: -824.298 where: short stacking energy: -343.911 Base-Backbone interact. energy: -4.240 local terms energy: -351.580620 where: bonds (distance) C4'-P energy: -71.348 bonds (distance) P-C4' energy: -80.353 flat angles C4'-P-C4' energy: -94.825 flat angles P-C4'-P energy: -51.061 tors. eta vs tors. theta energy: -53.993 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1079.617660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.617660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.341640 (E_RNA) where: Base-Base interactions energy: -730.990 where: short stacking energy: -283.330 Base-Backbone interact. energy: -1.762 local terms energy: -352.589823 where: bonds (distance) C4'-P energy: -89.034 bonds (distance) P-C4' energy: -74.616 flat angles C4'-P-C4' energy: -83.957 flat angles P-C4'-P energy: -42.197 tors. eta vs tors. theta energy: -62.786 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1043.632688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.632688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.996173 (E_RNA) where: Base-Base interactions energy: -721.243 where: short stacking energy: -284.198 Base-Backbone interact. energy: 2.633 local terms energy: -333.386754 where: bonds (distance) C4'-P energy: -79.437 bonds (distance) P-C4' energy: -79.499 flat angles C4'-P-C4' energy: -74.279 flat angles P-C4'-P energy: -43.765 tors. eta vs tors. theta energy: -56.406 Dist. restrs. and SS energy: 8.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1632.321249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.321249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.886483 (E_RNA) where: Base-Base interactions energy: -1151.722 where: short stacking energy: -430.390 Base-Backbone interact. energy: -0.370 local terms energy: -484.794737 where: bonds (distance) C4'-P energy: -103.849 bonds (distance) P-C4' energy: -100.703 flat angles C4'-P-C4' energy: -92.540 flat angles P-C4'-P energy: -68.352 tors. eta vs tors. theta energy: -119.351 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1631.043157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.043157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.992884 (E_RNA) where: Base-Base interactions energy: -1160.667 where: short stacking energy: -446.113 Base-Backbone interact. energy: -0.710 local terms energy: -471.615528 where: bonds (distance) C4'-P energy: -92.139 bonds (distance) P-C4' energy: -79.465 flat angles C4'-P-C4' energy: -103.332 flat angles P-C4'-P energy: -70.380 tors. eta vs tors. theta energy: -126.299 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1547.815982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.815982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.991961 (E_RNA) where: Base-Base interactions energy: -1079.017 where: short stacking energy: -425.787 Base-Backbone interact. energy: -3.046 local terms energy: -466.929866 where: bonds (distance) C4'-P energy: -91.119 bonds (distance) P-C4' energy: -87.975 flat angles C4'-P-C4' energy: -108.619 flat angles P-C4'-P energy: -54.926 tors. eta vs tors. theta energy: -124.291 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1417.654042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.654042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.984084 (E_RNA) where: Base-Base interactions energy: -998.587 where: short stacking energy: -373.305 Base-Backbone interact. energy: 0.187 local terms energy: -423.583666 where: bonds (distance) C4'-P energy: -82.581 bonds (distance) P-C4' energy: -87.362 flat angles C4'-P-C4' energy: -85.286 flat angles P-C4'-P energy: -62.613 tors. eta vs tors. theta energy: -105.741 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1374.941921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.941921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.513427 (E_RNA) where: Base-Base interactions energy: -959.332 where: short stacking energy: -364.646 Base-Backbone interact. energy: -0.275 local terms energy: -416.906329 where: bonds (distance) C4'-P energy: -83.648 bonds (distance) P-C4' energy: -83.786 flat angles C4'-P-C4' energy: -96.870 flat angles P-C4'-P energy: -58.610 tors. eta vs tors. theta energy: -93.992 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1257.168157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.168157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.786631 (E_RNA) where: Base-Base interactions energy: -884.759 where: short stacking energy: -337.895 Base-Backbone interact. energy: -4.455 local terms energy: -381.572313 where: bonds (distance) C4'-P energy: -81.512 bonds (distance) P-C4' energy: -81.699 flat angles C4'-P-C4' energy: -96.294 flat angles P-C4'-P energy: -49.474 tors. eta vs tors. theta energy: -72.593 Dist. restrs. and SS energy: 13.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1262.154623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.154623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.941252 (E_RNA) where: Base-Base interactions energy: -892.661 where: short stacking energy: -375.656 Base-Backbone interact. energy: -0.510 local terms energy: -370.770414 where: bonds (distance) C4'-P energy: -66.764 bonds (distance) P-C4' energy: -82.238 flat angles C4'-P-C4' energy: -88.824 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -87.622 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: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1125.639644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.639644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.855902 (E_RNA) where: Base-Base interactions energy: -781.521 where: short stacking energy: -312.600 Base-Backbone interact. energy: -2.259 local terms energy: -346.075159 where: bonds (distance) C4'-P energy: -68.652 bonds (distance) P-C4' energy: -74.319 flat angles C4'-P-C4' energy: -74.389 flat angles P-C4'-P energy: -59.346 tors. eta vs tors. theta energy: -69.369 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1150.550539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.550539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.470360 (E_RNA) where: Base-Base interactions energy: -828.771 where: short stacking energy: -326.189 Base-Backbone interact. energy: 1.447 local terms energy: -326.146296 where: bonds (distance) C4'-P energy: -66.074 bonds (distance) P-C4' energy: -61.558 flat angles C4'-P-C4' energy: -77.357 flat angles P-C4'-P energy: -50.470 tors. eta vs tors. theta energy: -70.687 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: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1029.004798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.004798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.943702 (E_RNA) where: Base-Base interactions energy: -717.580 where: short stacking energy: -281.169 Base-Backbone interact. energy: -2.445 local terms energy: -315.919580 where: bonds (distance) C4'-P energy: -65.682 bonds (distance) P-C4' energy: -88.070 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -62.819 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1646.954143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.954143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.785608 (E_RNA) where: Base-Base interactions energy: -1156.227 where: short stacking energy: -451.275 Base-Backbone interact. energy: -2.685 local terms energy: -489.873896 where: bonds (distance) C4'-P energy: -91.078 bonds (distance) P-C4' energy: -98.641 flat angles C4'-P-C4' energy: -99.098 flat angles P-C4'-P energy: -77.234 tors. eta vs tors. theta energy: -123.823 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: 314 Temperature: 0.950000 Total energy: -1610.664440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.664440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.012159 (E_RNA) where: Base-Base interactions energy: -1149.521 where: short stacking energy: -408.394 Base-Backbone interact. energy: -2.728 local terms energy: -463.762894 where: bonds (distance) C4'-P energy: -90.229 bonds (distance) P-C4' energy: -91.348 flat angles C4'-P-C4' energy: -103.537 flat angles P-C4'-P energy: -64.544 tors. eta vs tors. theta energy: -114.105 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1549.745420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.745420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.140410 (E_RNA) where: Base-Base interactions energy: -1089.497 where: short stacking energy: -420.654 Base-Backbone interact. energy: -1.731 local terms energy: -459.911808 where: bonds (distance) C4'-P energy: -94.164 bonds (distance) P-C4' energy: -90.037 flat angles C4'-P-C4' energy: -95.578 flat angles P-C4'-P energy: -51.630 tors. eta vs tors. theta energy: -128.503 Dist. restrs. and SS energy: 1.395 (S_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: 314 Temperature: 1.050000 Total energy: -1473.235950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.235950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.227565 (E_RNA) where: Base-Base interactions energy: -1040.836 where: short stacking energy: -417.349 Base-Backbone interact. energy: 0.401 local terms energy: -438.792671 where: bonds (distance) C4'-P energy: -82.272 bonds (distance) P-C4' energy: -87.742 flat angles C4'-P-C4' energy: -82.706 flat angles P-C4'-P energy: -68.532 tors. eta vs tors. theta energy: -117.540 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: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1368.016786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.016786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.285404 (E_RNA) where: Base-Base interactions energy: -972.864 where: short stacking energy: -379.417 Base-Backbone interact. energy: -0.229 local terms energy: -396.192881 where: bonds (distance) C4'-P energy: -76.535 bonds (distance) P-C4' energy: -82.856 flat angles C4'-P-C4' energy: -84.135 flat angles P-C4'-P energy: -56.191 tors. eta vs tors. theta energy: -96.477 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: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1295.994078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.994078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.160151 (E_RNA) where: Base-Base interactions energy: -895.264 where: short stacking energy: -320.504 Base-Backbone interact. energy: -1.739 local terms energy: -409.157184 where: bonds (distance) C4'-P energy: -86.416 bonds (distance) P-C4' energy: -90.626 flat angles C4'-P-C4' energy: -86.297 flat angles P-C4'-P energy: -63.321 tors. eta vs tors. theta energy: -82.497 Dist. restrs. and SS energy: 10.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1248.162792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.162792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.601304 (E_RNA) where: Base-Base interactions energy: -868.332 where: short stacking energy: -338.423 Base-Backbone interact. energy: -1.386 local terms energy: -380.884021 where: bonds (distance) C4'-P energy: -81.153 bonds (distance) P-C4' energy: -87.435 flat angles C4'-P-C4' energy: -86.661 flat angles P-C4'-P energy: -49.229 tors. eta vs tors. theta energy: -76.405 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: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1152.179982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.179982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.365568 (E_RNA) where: Base-Base interactions energy: -792.201 where: short stacking energy: -333.429 Base-Backbone interact. energy: -0.079 local terms energy: -364.085247 where: bonds (distance) C4'-P energy: -70.523 bonds (distance) P-C4' energy: -75.611 flat angles C4'-P-C4' energy: -79.846 flat angles P-C4'-P energy: -59.566 tors. eta vs tors. theta energy: -78.539 Dist. restrs. and SS energy: 4.186 (S_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: 314 Temperature: 1.300000 Total energy: -1107.164275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.164275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.119543 (E_RNA) where: Base-Base interactions energy: -796.635 where: short stacking energy: -302.204 Base-Backbone interact. energy: 2.839 local terms energy: -316.322727 where: bonds (distance) C4'-P energy: -75.275 bonds (distance) P-C4' energy: -61.172 flat angles C4'-P-C4' energy: -78.211 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -61.107 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1022.210782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.210782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.885431 (E_RNA) where: Base-Base interactions energy: -696.485 where: short stacking energy: -267.664 Base-Backbone interact. energy: 1.802 local terms energy: -333.203042 where: bonds (distance) C4'-P energy: -75.128 bonds (distance) P-C4' energy: -81.374 flat angles C4'-P-C4' energy: -69.167 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -62.413 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1659.954364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.954364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.949075 (E_RNA) where: Base-Base interactions energy: -1176.737 where: short stacking energy: -455.128 Base-Backbone interact. energy: -1.020 local terms energy: -485.191607 where: bonds (distance) C4'-P energy: -95.809 bonds (distance) P-C4' energy: -95.449 flat angles C4'-P-C4' energy: -101.372 flat angles P-C4'-P energy: -69.617 tors. eta vs tors. theta energy: -122.944 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1585.148994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.148994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.427325 (E_RNA) where: Base-Base interactions energy: -1120.724 where: short stacking energy: -434.555 Base-Backbone interact. energy: -0.648 local terms energy: -465.055205 where: bonds (distance) C4'-P energy: -83.824 bonds (distance) P-C4' energy: -78.255 flat angles C4'-P-C4' energy: -111.304 flat angles P-C4'-P energy: -70.250 tors. eta vs tors. theta energy: -121.422 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1573.299172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.299172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.277185 (E_RNA) where: Base-Base interactions energy: -1127.389 where: short stacking energy: -428.888 Base-Backbone interact. energy: 0.235 local terms energy: -452.122927 where: bonds (distance) C4'-P energy: -90.022 bonds (distance) P-C4' energy: -85.174 flat angles C4'-P-C4' energy: -92.669 flat angles P-C4'-P energy: -65.831 tors. eta vs tors. theta energy: -118.427 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1420.481293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.481293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.861963 (E_RNA) where: Base-Base interactions energy: -995.209 where: short stacking energy: -375.682 Base-Backbone interact. energy: -1.662 local terms energy: -425.991291 where: bonds (distance) C4'-P energy: -86.472 bonds (distance) P-C4' energy: -86.406 flat angles C4'-P-C4' energy: -94.463 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -112.769 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: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1352.666505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.666505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.763086 (E_RNA) where: Base-Base interactions energy: -943.229 where: short stacking energy: -362.441 Base-Backbone interact. energy: -1.202 local terms energy: -410.331682 where: bonds (distance) C4'-P energy: -90.993 bonds (distance) P-C4' energy: -93.952 flat angles C4'-P-C4' energy: -93.694 flat angles P-C4'-P energy: -49.581 tors. eta vs tors. theta energy: -82.112 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1325.681451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.681451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.054728 (E_RNA) where: Base-Base interactions energy: -929.877 where: short stacking energy: -357.291 Base-Backbone interact. energy: -1.486 local terms energy: -394.691487 where: bonds (distance) C4'-P energy: -88.417 bonds (distance) P-C4' energy: -68.964 flat angles C4'-P-C4' energy: -99.133 flat angles P-C4'-P energy: -48.237 tors. eta vs tors. theta energy: -89.941 Dist. restrs. and SS energy: 0.373 (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: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1276.875126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.875126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.435722 (E_RNA) where: Base-Base interactions energy: -865.719 where: short stacking energy: -352.362 Base-Backbone interact. energy: -2.916 local terms energy: -418.800170 where: bonds (distance) C4'-P energy: -76.130 bonds (distance) P-C4' energy: -86.576 flat angles C4'-P-C4' energy: -97.633 flat angles P-C4'-P energy: -59.253 tors. eta vs tors. theta energy: -99.208 Dist. restrs. and SS energy: 10.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1162.253955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.253955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.972989 (E_RNA) where: Base-Base interactions energy: -791.692 where: short stacking energy: -302.048 Base-Backbone interact. energy: 4.417 local terms energy: -379.698067 where: bonds (distance) C4'-P energy: -85.846 bonds (distance) P-C4' energy: -88.966 flat angles C4'-P-C4' energy: -91.195 flat angles P-C4'-P energy: -43.934 tors. eta vs tors. theta energy: -69.757 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1097.820902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.820902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.428217 (E_RNA) where: Base-Base interactions energy: -798.228 where: short stacking energy: -309.978 Base-Backbone interact. energy: 1.457 local terms energy: -302.657819 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -66.622 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -48.648 tors. eta vs tors. theta energy: -71.928 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1042.002182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.002182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.818204 (E_RNA) where: Base-Base interactions energy: -741.475 where: short stacking energy: -292.045 Base-Backbone interact. energy: 0.496 local terms energy: -306.839052 where: bonds (distance) C4'-P energy: -64.883 bonds (distance) P-C4' energy: -55.959 flat angles C4'-P-C4' energy: -79.546 flat angles P-C4'-P energy: -44.843 tors. eta vs tors. theta energy: -61.607 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1658.318177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.318177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.450789 (E_RNA) where: Base-Base interactions energy: -1165.603 where: short stacking energy: -451.351 Base-Backbone interact. energy: -3.140 local terms energy: -492.707882 where: bonds (distance) C4'-P energy: -101.488 bonds (distance) P-C4' energy: -98.379 flat angles C4'-P-C4' energy: -102.965 flat angles P-C4'-P energy: -67.761 tors. eta vs tors. theta energy: -122.115 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: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1602.325360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.325360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.601540 (E_RNA) where: Base-Base interactions energy: -1112.254 where: short stacking energy: -429.632 Base-Backbone interact. energy: -3.220 local terms energy: -488.126754 where: bonds (distance) C4'-P energy: -93.628 bonds (distance) P-C4' energy: -97.338 flat angles C4'-P-C4' energy: -100.804 flat angles P-C4'-P energy: -73.994 tors. eta vs tors. theta energy: -122.362 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: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1576.162823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.162823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.302757 (E_RNA) where: Base-Base interactions energy: -1136.153 where: short stacking energy: -434.110 Base-Backbone interact. energy: -1.266 local terms energy: -444.884071 where: bonds (distance) C4'-P energy: -83.684 bonds (distance) P-C4' energy: -71.722 flat angles C4'-P-C4' energy: -101.447 flat angles P-C4'-P energy: -68.356 tors. eta vs tors. theta energy: -119.675 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: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1422.592702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.592702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.110495 (E_RNA) where: Base-Base interactions energy: -987.600 where: short stacking energy: -387.689 Base-Backbone interact. energy: -0.135 local terms energy: -438.375037 where: bonds (distance) C4'-P energy: -85.843 bonds (distance) P-C4' energy: -79.302 flat angles C4'-P-C4' energy: -94.043 flat angles P-C4'-P energy: -52.536 tors. eta vs tors. theta energy: -126.651 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1383.211353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.211353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.891356 (E_RNA) where: Base-Base interactions energy: -952.295 where: short stacking energy: -389.151 Base-Backbone interact. energy: -1.877 local terms energy: -430.720155 where: bonds (distance) C4'-P energy: -80.903 bonds (distance) P-C4' energy: -89.986 flat angles C4'-P-C4' energy: -93.909 flat angles P-C4'-P energy: -65.955 tors. eta vs tors. theta energy: -99.967 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1310.185967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.185967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.421957 (E_RNA) where: Base-Base interactions energy: -916.173 where: short stacking energy: -363.148 Base-Backbone interact. energy: -2.240 local terms energy: -393.009525 where: bonds (distance) C4'-P energy: -77.369 bonds (distance) P-C4' energy: -80.966 flat angles C4'-P-C4' energy: -89.519 flat angles P-C4'-P energy: -54.755 tors. eta vs tors. theta energy: -90.400 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1237.949216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.949216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.373267 (E_RNA) where: Base-Base interactions energy: -874.683 where: short stacking energy: -356.754 Base-Backbone interact. energy: -2.810 local terms energy: -365.880230 where: bonds (distance) C4'-P energy: -74.039 bonds (distance) P-C4' energy: -75.622 flat angles C4'-P-C4' energy: -75.115 flat angles P-C4'-P energy: -46.820 tors. eta vs tors. theta energy: -94.284 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: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1129.596751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.596751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.777858 (E_RNA) where: Base-Base interactions energy: -796.529 where: short stacking energy: -323.964 Base-Backbone interact. energy: -1.562 local terms energy: -336.686619 where: bonds (distance) C4'-P energy: -74.019 bonds (distance) P-C4' energy: -71.435 flat angles C4'-P-C4' energy: -71.353 flat angles P-C4'-P energy: -47.850 tors. eta vs tors. theta energy: -72.029 Dist. restrs. and SS energy: 5.181 (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: 316 Temperature: 1.300000 Total energy: -1113.335629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.335629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.678982 (E_RNA) where: Base-Base interactions energy: -790.714 where: short stacking energy: -298.821 Base-Backbone interact. energy: -2.297 local terms energy: -325.668001 where: bonds (distance) C4'-P energy: -70.187 bonds (distance) P-C4' energy: -78.161 flat angles C4'-P-C4' energy: -59.297 flat angles P-C4'-P energy: -49.594 tors. eta vs tors. theta energy: -68.429 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1050.415753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.415753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.441715 (E_RNA) where: Base-Base interactions energy: -719.934 where: short stacking energy: -274.805 Base-Backbone interact. energy: -0.246 local terms energy: -337.261530 where: bonds (distance) C4'-P energy: -81.300 bonds (distance) P-C4' energy: -77.626 flat angles C4'-P-C4' energy: -79.004 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -66.019 Dist. restrs. and SS energy: 7.026 (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: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1637.907823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.907823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.217268 (E_RNA) where: Base-Base interactions energy: -1165.247 where: short stacking energy: -437.227 Base-Backbone interact. energy: -2.577 local terms energy: -472.392784 where: bonds (distance) C4'-P energy: -88.350 bonds (distance) P-C4' energy: -96.015 flat angles C4'-P-C4' energy: -105.114 flat angles P-C4'-P energy: -59.447 tors. eta vs tors. theta energy: -123.466 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1623.336483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.336483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.903874 (E_RNA) where: Base-Base interactions energy: -1162.851 where: short stacking energy: -441.386 Base-Backbone interact. energy: -1.652 local terms energy: -464.400538 where: bonds (distance) C4'-P energy: -86.757 bonds (distance) P-C4' energy: -96.579 flat angles C4'-P-C4' energy: -94.623 flat angles P-C4'-P energy: -66.912 tors. eta vs tors. theta energy: -119.530 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1551.212499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.212499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.712242 (E_RNA) where: Base-Base interactions energy: -1107.263 where: short stacking energy: -418.916 Base-Backbone interact. energy: 1.752 local terms energy: -447.200874 where: bonds (distance) C4'-P energy: -80.357 bonds (distance) P-C4' energy: -80.248 flat angles C4'-P-C4' energy: -101.521 flat angles P-C4'-P energy: -65.577 tors. eta vs tors. theta energy: -119.497 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1402.943753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.943753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.707825 (E_RNA) where: Base-Base interactions energy: -940.184 where: short stacking energy: -379.425 Base-Backbone interact. energy: -4.157 local terms energy: -463.366934 where: bonds (distance) C4'-P energy: -82.407 bonds (distance) P-C4' energy: -102.005 flat angles C4'-P-C4' energy: -98.422 flat angles P-C4'-P energy: -66.386 tors. eta vs tors. theta energy: -114.147 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1407.160492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.160492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.454546 (E_RNA) where: Base-Base interactions energy: -966.405 where: short stacking energy: -391.771 Base-Backbone interact. energy: -1.869 local terms energy: -440.180539 where: bonds (distance) C4'-P energy: -80.801 bonds (distance) P-C4' energy: -83.551 flat angles C4'-P-C4' energy: -102.528 flat angles P-C4'-P energy: -69.722 tors. eta vs tors. theta energy: -103.578 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1304.716622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.716622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.643565 (E_RNA) where: Base-Base interactions energy: -919.327 where: short stacking energy: -355.344 Base-Backbone interact. energy: -3.256 local terms energy: -383.060907 where: bonds (distance) C4'-P energy: -80.048 bonds (distance) P-C4' energy: -75.678 flat angles C4'-P-C4' energy: -87.694 flat angles P-C4'-P energy: -50.549 tors. eta vs tors. theta energy: -89.093 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1236.130633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.130633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.275541 (E_RNA) where: Base-Base interactions energy: -857.926 where: short stacking energy: -329.388 Base-Backbone interact. energy: -2.017 local terms energy: -383.332711 where: bonds (distance) C4'-P energy: -78.739 bonds (distance) P-C4' energy: -81.437 flat angles C4'-P-C4' energy: -86.602 flat angles P-C4'-P energy: -49.803 tors. eta vs tors. theta energy: -86.752 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: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1155.081989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.081989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.744160 (E_RNA) where: Base-Base interactions energy: -817.312 where: short stacking energy: -324.794 Base-Backbone interact. energy: -1.837 local terms energy: -348.594887 where: bonds (distance) C4'-P energy: -65.913 bonds (distance) P-C4' energy: -76.955 flat angles C4'-P-C4' energy: -83.348 flat angles P-C4'-P energy: -48.867 tors. eta vs tors. theta energy: -73.513 Dist. restrs. and SS energy: 12.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1137.388993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.388993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.469986 (E_RNA) where: Base-Base interactions energy: -797.533 where: short stacking energy: -306.009 Base-Backbone interact. energy: -0.253 local terms energy: -341.683479 where: bonds (distance) C4'-P energy: -59.446 bonds (distance) P-C4' energy: -78.734 flat angles C4'-P-C4' energy: -82.656 flat angles P-C4'-P energy: -51.227 tors. eta vs tors. theta energy: -69.621 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -997.220211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.220211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.573486 (E_RNA) where: Base-Base interactions energy: -696.537 where: short stacking energy: -260.278 Base-Backbone interact. energy: -4.656 local terms energy: -306.380560 where: bonds (distance) C4'-P energy: -78.844 bonds (distance) P-C4' energy: -71.964 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -50.862 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: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1655.020610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.020610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.122604 (E_RNA) where: Base-Base interactions energy: -1195.918 where: short stacking energy: -461.891 Base-Backbone interact. energy: 0.285 local terms energy: -461.490515 where: bonds (distance) C4'-P energy: -87.058 bonds (distance) P-C4' energy: -88.534 flat angles C4'-P-C4' energy: -100.573 flat angles P-C4'-P energy: -66.075 tors. eta vs tors. theta energy: -119.250 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1596.181580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.181580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.823356 (E_RNA) where: Base-Base interactions energy: -1138.892 where: short stacking energy: -422.989 Base-Backbone interact. energy: -2.905 local terms energy: -460.025801 where: bonds (distance) C4'-P energy: -80.646 bonds (distance) P-C4' energy: -98.838 flat angles C4'-P-C4' energy: -96.822 flat angles P-C4'-P energy: -66.767 tors. eta vs tors. theta energy: -116.953 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1546.382153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.382153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.265262 (E_RNA) where: Base-Base interactions energy: -1098.744 where: short stacking energy: -418.503 Base-Backbone interact. energy: -0.571 local terms energy: -447.950291 where: bonds (distance) C4'-P energy: -81.520 bonds (distance) P-C4' energy: -82.343 flat angles C4'-P-C4' energy: -103.647 flat angles P-C4'-P energy: -64.405 tors. eta vs tors. theta energy: -116.036 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1385.767773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.767773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.810030 (E_RNA) where: Base-Base interactions energy: -962.440 where: short stacking energy: -392.253 Base-Backbone interact. energy: -3.988 local terms energy: -423.382128 where: bonds (distance) C4'-P energy: -89.895 bonds (distance) P-C4' energy: -86.569 flat angles C4'-P-C4' energy: -95.381 flat angles P-C4'-P energy: -48.360 tors. eta vs tors. theta energy: -103.177 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1397.572338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.572338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.301599 (E_RNA) where: Base-Base interactions energy: -987.342 where: short stacking energy: -387.548 Base-Backbone interact. energy: -2.690 local terms energy: -409.269024 where: bonds (distance) C4'-P energy: -69.878 bonds (distance) P-C4' energy: -91.740 flat angles C4'-P-C4' energy: -82.695 flat angles P-C4'-P energy: -60.057 tors. eta vs tors. theta energy: -104.898 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1327.243297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.243297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.508685 (E_RNA) where: Base-Base interactions energy: -939.447 where: short stacking energy: -372.774 Base-Backbone interact. energy: -0.834 local terms energy: -388.227922 where: bonds (distance) C4'-P energy: -83.786 bonds (distance) P-C4' energy: -75.515 flat angles C4'-P-C4' energy: -95.777 flat angles P-C4'-P energy: -49.070 tors. eta vs tors. theta energy: -84.079 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1219.835989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.835989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.421094 (E_RNA) where: Base-Base interactions energy: -846.072 where: short stacking energy: -347.442 Base-Backbone interact. energy: -2.200 local terms energy: -376.148650 where: bonds (distance) C4'-P energy: -71.016 bonds (distance) P-C4' energy: -92.523 flat angles C4'-P-C4' energy: -79.044 flat angles P-C4'-P energy: -53.499 tors. eta vs tors. theta energy: -80.066 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1207.363757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.363757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.954824 (E_RNA) where: Base-Base interactions energy: -846.339 where: short stacking energy: -326.882 Base-Backbone interact. energy: 5.075 local terms energy: -371.690676 where: bonds (distance) C4'-P energy: -84.968 bonds (distance) P-C4' energy: -82.934 flat angles C4'-P-C4' energy: -73.741 flat angles P-C4'-P energy: -52.103 tors. eta vs tors. theta energy: -77.945 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1132.289083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.289083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.815210 (E_RNA) where: Base-Base interactions energy: -786.730 where: short stacking energy: -310.322 Base-Backbone interact. energy: 1.360 local terms energy: -351.445188 where: bonds (distance) C4'-P energy: -68.779 bonds (distance) P-C4' energy: -97.420 flat angles C4'-P-C4' energy: -75.162 flat angles P-C4'-P energy: -46.307 tors. eta vs tors. theta energy: -63.777 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -998.345507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.345507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.415974 (E_RNA) where: Base-Base interactions energy: -703.899 where: short stacking energy: -286.816 Base-Backbone interact. energy: -1.269 local terms energy: -309.247756 where: bonds (distance) C4'-P energy: -55.986 bonds (distance) P-C4' energy: -84.148 flat angles C4'-P-C4' energy: -63.892 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -64.664 Dist. restrs. and SS energy: 16.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1645.881466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.881466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.206416 (E_RNA) where: Base-Base interactions energy: -1176.373 where: short stacking energy: -440.682 Base-Backbone interact. energy: -4.309 local terms energy: -468.524267 where: bonds (distance) C4'-P energy: -96.138 bonds (distance) P-C4' energy: -83.156 flat angles C4'-P-C4' energy: -99.734 flat angles P-C4'-P energy: -69.118 tors. eta vs tors. theta energy: -120.378 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: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1630.265486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.265486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.772161 (E_RNA) where: Base-Base interactions energy: -1155.605 where: short stacking energy: -429.538 Base-Backbone interact. energy: -4.725 local terms energy: -475.442284 where: bonds (distance) C4'-P energy: -92.875 bonds (distance) P-C4' energy: -97.855 flat angles C4'-P-C4' energy: -105.606 flat angles P-C4'-P energy: -63.800 tors. eta vs tors. theta energy: -115.308 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: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1543.405790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.405790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.340371 (E_RNA) where: Base-Base interactions energy: -1086.822 where: short stacking energy: -425.304 Base-Backbone interact. energy: 0.237 local terms energy: -457.755556 where: bonds (distance) C4'-P energy: -80.044 bonds (distance) P-C4' energy: -89.831 flat angles C4'-P-C4' energy: -99.677 flat angles P-C4'-P energy: -66.470 tors. eta vs tors. theta energy: -121.733 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1421.443485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.443485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.160545 (E_RNA) where: Base-Base interactions energy: -982.027 where: short stacking energy: -409.717 Base-Backbone interact. energy: -0.417 local terms energy: -439.716385 where: bonds (distance) C4'-P energy: -92.416 bonds (distance) P-C4' energy: -89.461 flat angles C4'-P-C4' energy: -82.886 flat angles P-C4'-P energy: -69.845 tors. eta vs tors. theta energy: -105.108 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1361.203987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.203987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.216538 (E_RNA) where: Base-Base interactions energy: -956.381 where: short stacking energy: -390.561 Base-Backbone interact. energy: -0.726 local terms energy: -410.109011 where: bonds (distance) C4'-P energy: -75.606 bonds (distance) P-C4' energy: -79.113 flat angles C4'-P-C4' energy: -90.272 flat angles P-C4'-P energy: -64.803 tors. eta vs tors. theta energy: -100.315 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: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1347.076189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.076189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.457498 (E_RNA) where: Base-Base interactions energy: -938.980 where: short stacking energy: -381.563 Base-Backbone interact. energy: 2.613 local terms energy: -412.089736 where: bonds (distance) C4'-P energy: -86.624 bonds (distance) P-C4' energy: -89.920 flat angles C4'-P-C4' energy: -94.185 flat angles P-C4'-P energy: -52.423 tors. eta vs tors. theta energy: -88.937 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: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1164.265169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.265169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.242638 (E_RNA) where: Base-Base interactions energy: -810.955 where: short stacking energy: -322.450 Base-Backbone interact. energy: -0.372 local terms energy: -362.915210 where: bonds (distance) C4'-P energy: -70.007 bonds (distance) P-C4' energy: -82.233 flat angles C4'-P-C4' energy: -84.083 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -82.436 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: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1178.988732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.988732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.246427 (E_RNA) where: Base-Base interactions energy: -818.779 where: short stacking energy: -319.782 Base-Backbone interact. energy: -2.290 local terms energy: -365.177087 where: bonds (distance) C4'-P energy: -72.634 bonds (distance) P-C4' energy: -75.503 flat angles C4'-P-C4' energy: -90.355 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -84.524 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: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1114.945653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.945653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.847787 (E_RNA) where: Base-Base interactions energy: -752.641 where: short stacking energy: -301.847 Base-Backbone interact. energy: 3.856 local terms energy: -368.063011 where: bonds (distance) C4'-P energy: -65.861 bonds (distance) P-C4' energy: -94.762 flat angles C4'-P-C4' energy: -86.869 flat angles P-C4'-P energy: -60.157 tors. eta vs tors. theta energy: -60.414 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: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1013.809554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.809554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.352789 (E_RNA) where: Base-Base interactions energy: -708.612 where: short stacking energy: -292.028 Base-Backbone interact. energy: -2.207 local terms energy: -326.533714 where: bonds (distance) C4'-P energy: -74.951 bonds (distance) P-C4' energy: -64.947 flat angles C4'-P-C4' energy: -66.231 flat angles P-C4'-P energy: -54.453 tors. eta vs tors. theta energy: -65.952 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: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1664.762448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.762448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.934234 (E_RNA) where: Base-Base interactions energy: -1184.735 where: short stacking energy: -465.520 Base-Backbone interact. energy: -1.236 local terms energy: -481.963519 where: bonds (distance) C4'-P energy: -89.095 bonds (distance) P-C4' energy: -96.986 flat angles C4'-P-C4' energy: -101.423 flat angles P-C4'-P energy: -68.766 tors. eta vs tors. theta energy: -125.693 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1635.905920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.905920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.804232 (E_RNA) where: Base-Base interactions energy: -1172.833 where: short stacking energy: -444.141 Base-Backbone interact. energy: -2.956 local terms energy: -465.016086 where: bonds (distance) C4'-P energy: -88.267 bonds (distance) P-C4' energy: -88.546 flat angles C4'-P-C4' energy: -94.004 flat angles P-C4'-P energy: -66.967 tors. eta vs tors. theta energy: -127.233 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1506.620535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.620535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.541073 (E_RNA) where: Base-Base interactions energy: -1049.001 where: short stacking energy: -419.742 Base-Backbone interact. energy: -1.347 local terms energy: -457.192723 where: bonds (distance) C4'-P energy: -90.667 bonds (distance) P-C4' energy: -88.512 flat angles C4'-P-C4' energy: -104.260 flat angles P-C4'-P energy: -54.181 tors. eta vs tors. theta energy: -119.572 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: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1420.472696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.472696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.033312 (E_RNA) where: Base-Base interactions energy: -991.468 where: short stacking energy: -400.596 Base-Backbone interact. energy: 4.878 local terms energy: -435.443290 where: bonds (distance) C4'-P energy: -85.035 bonds (distance) P-C4' energy: -91.329 flat angles C4'-P-C4' energy: -98.391 flat angles P-C4'-P energy: -61.435 tors. eta vs tors. theta energy: -99.253 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1368.384015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.384015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.457635 (E_RNA) where: Base-Base interactions energy: -950.903 where: short stacking energy: -385.514 Base-Backbone interact. energy: -2.892 local terms energy: -420.662346 where: bonds (distance) C4'-P energy: -81.066 bonds (distance) P-C4' energy: -86.893 flat angles C4'-P-C4' energy: -86.159 flat angles P-C4'-P energy: -58.661 tors. eta vs tors. theta energy: -107.883 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: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1366.876477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.876477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.287713 (E_RNA) where: Base-Base interactions energy: -972.157 where: short stacking energy: -392.868 Base-Backbone interact. energy: -0.306 local terms energy: -395.825109 where: bonds (distance) C4'-P energy: -93.253 bonds (distance) P-C4' energy: -66.300 flat angles C4'-P-C4' energy: -99.190 flat angles P-C4'-P energy: -43.127 tors. eta vs tors. theta energy: -93.956 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: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1206.655732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.655732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.415507 (E_RNA) where: Base-Base interactions energy: -854.567 where: short stacking energy: -336.967 Base-Backbone interact. energy: -0.784 local terms energy: -357.063729 where: bonds (distance) C4'-P energy: -69.944 bonds (distance) P-C4' energy: -79.905 flat angles C4'-P-C4' energy: -85.551 flat angles P-C4'-P energy: -42.510 tors. eta vs tors. theta energy: -79.153 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1141.355456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.355456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.163619 (E_RNA) where: Base-Base interactions energy: -792.316 where: short stacking energy: -326.583 Base-Backbone interact. energy: 0.495 local terms energy: -354.342347 where: bonds (distance) C4'-P energy: -69.816 bonds (distance) P-C4' energy: -70.552 flat angles C4'-P-C4' energy: -84.233 flat angles P-C4'-P energy: -56.821 tors. eta vs tors. theta energy: -72.920 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1127.675998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.675998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.957954 (E_RNA) where: Base-Base interactions energy: -801.327 where: short stacking energy: -300.759 Base-Backbone interact. energy: 0.620 local terms energy: -330.251284 where: bonds (distance) C4'-P energy: -71.602 bonds (distance) P-C4' energy: -67.047 flat angles C4'-P-C4' energy: -80.800 flat angles P-C4'-P energy: -42.031 tors. eta vs tors. theta energy: -68.771 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -981.049434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.049434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.460486 (E_RNA) where: Base-Base interactions energy: -689.941 where: short stacking energy: -265.189 Base-Backbone interact. energy: 2.430 local terms energy: -318.949504 where: bonds (distance) C4'-P energy: -62.162 bonds (distance) P-C4' energy: -80.985 flat angles C4'-P-C4' energy: -69.689 flat angles P-C4'-P energy: -51.179 tors. eta vs tors. theta energy: -54.934 Dist. restrs. and SS energy: 25.411 (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: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1679.401506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.401506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.842677 (E_RNA) where: Base-Base interactions energy: -1202.601 where: short stacking energy: -469.290 Base-Backbone interact. energy: -2.316 local terms energy: -476.925844 where: bonds (distance) C4'-P energy: -85.848 bonds (distance) P-C4' energy: -94.164 flat angles C4'-P-C4' energy: -98.484 flat angles P-C4'-P energy: -67.823 tors. eta vs tors. theta energy: -130.606 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1641.111949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.111949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.962379 (E_RNA) where: Base-Base interactions energy: -1165.375 where: short stacking energy: -420.397 Base-Backbone interact. energy: -2.942 local terms energy: -477.644816 where: bonds (distance) C4'-P energy: -92.026 bonds (distance) P-C4' energy: -88.596 flat angles C4'-P-C4' energy: -98.744 flat angles P-C4'-P energy: -79.573 tors. eta vs tors. theta energy: -118.706 Dist. restrs. and SS energy: 4.850 (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: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1524.873712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.873712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.209148 (E_RNA) where: Base-Base interactions energy: -1081.140 where: short stacking energy: -436.075 Base-Backbone interact. energy: 4.709 local terms energy: -449.778195 where: bonds (distance) C4'-P energy: -77.109 bonds (distance) P-C4' energy: -92.865 flat angles C4'-P-C4' energy: -93.063 flat angles P-C4'-P energy: -63.434 tors. eta vs tors. theta energy: -123.308 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1436.952360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.952360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.967146 (E_RNA) where: Base-Base interactions energy: -994.194 where: short stacking energy: -391.401 Base-Backbone interact. energy: -4.407 local terms energy: -439.365996 where: bonds (distance) C4'-P energy: -91.519 bonds (distance) P-C4' energy: -79.405 flat angles C4'-P-C4' energy: -90.274 flat angles P-C4'-P energy: -67.991 tors. eta vs tors. theta energy: -110.178 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: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1370.628692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.628692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.729169 (E_RNA) where: Base-Base interactions energy: -954.089 where: short stacking energy: -371.213 Base-Backbone interact. energy: -3.080 local terms energy: -418.559748 where: bonds (distance) C4'-P energy: -78.662 bonds (distance) P-C4' energy: -88.419 flat angles C4'-P-C4' energy: -89.262 flat angles P-C4'-P energy: -57.953 tors. eta vs tors. theta energy: -104.264 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1341.046935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.046935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.585694 (E_RNA) where: Base-Base interactions energy: -945.545 where: short stacking energy: -353.848 Base-Backbone interact. energy: -3.354 local terms energy: -392.687115 where: bonds (distance) C4'-P energy: -88.812 bonds (distance) P-C4' energy: -75.054 flat angles C4'-P-C4' energy: -83.552 flat angles P-C4'-P energy: -52.414 tors. eta vs tors. theta energy: -92.855 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1221.350535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.350535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.620876 (E_RNA) where: Base-Base interactions energy: -841.367 where: short stacking energy: -339.454 Base-Backbone interact. energy: -1.334 local terms energy: -385.919833 where: bonds (distance) C4'-P energy: -63.908 bonds (distance) P-C4' energy: -89.050 flat angles C4'-P-C4' energy: -87.064 flat angles P-C4'-P energy: -54.726 tors. eta vs tors. theta energy: -91.172 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: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1140.633689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.633689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.672856 (E_RNA) where: Base-Base interactions energy: -790.907 where: short stacking energy: -322.462 Base-Backbone interact. energy: 2.345 local terms energy: -364.111763 where: bonds (distance) C4'-P energy: -76.057 bonds (distance) P-C4' energy: -76.639 flat angles C4'-P-C4' energy: -84.340 flat angles P-C4'-P energy: -47.163 tors. eta vs tors. theta energy: -79.912 Dist. restrs. and SS energy: 12.039 (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: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1125.044634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.044634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.540883 (E_RNA) where: Base-Base interactions energy: -815.164 where: short stacking energy: -317.198 Base-Backbone interact. energy: -2.492 local terms energy: -308.885267 where: bonds (distance) C4'-P energy: -69.104 bonds (distance) P-C4' energy: -75.053 flat angles C4'-P-C4' energy: -71.325 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -54.644 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -974.812863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.812863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.526812 (E_RNA) where: Base-Base interactions energy: -657.827 where: short stacking energy: -276.200 Base-Backbone interact. energy: -1.504 local terms energy: -327.194957 where: bonds (distance) C4'-P energy: -65.675 bonds (distance) P-C4' energy: -70.433 flat angles C4'-P-C4' energy: -76.020 flat angles P-C4'-P energy: -43.974 tors. eta vs tors. theta energy: -71.092 Dist. restrs. and SS energy: 11.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1695.088494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.088494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.030700 (E_RNA) where: Base-Base interactions energy: -1230.003 where: short stacking energy: -462.948 Base-Backbone interact. energy: -4.130 local terms energy: -465.897292 where: bonds (distance) C4'-P energy: -86.665 bonds (distance) P-C4' energy: -86.813 flat angles C4'-P-C4' energy: -95.064 flat angles P-C4'-P energy: -62.687 tors. eta vs tors. theta energy: -134.668 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1638.547644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.547644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.285045 (E_RNA) where: Base-Base interactions energy: -1160.643 where: short stacking energy: -449.584 Base-Backbone interact. energy: -2.535 local terms energy: -479.106865 where: bonds (distance) C4'-P energy: -97.490 bonds (distance) P-C4' energy: -80.458 flat angles C4'-P-C4' energy: -105.308 flat angles P-C4'-P energy: -67.644 tors. eta vs tors. theta energy: -128.205 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1534.673342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.673342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.412489 (E_RNA) where: Base-Base interactions energy: -1076.721 where: short stacking energy: -438.132 Base-Backbone interact. energy: -1.760 local terms energy: -456.931975 where: bonds (distance) C4'-P energy: -86.807 bonds (distance) P-C4' energy: -89.365 flat angles C4'-P-C4' energy: -89.972 flat angles P-C4'-P energy: -61.828 tors. eta vs tors. theta energy: -128.960 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1406.677175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.677175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.167138 (E_RNA) where: Base-Base interactions energy: -990.216 where: short stacking energy: -381.016 Base-Backbone interact. energy: -1.510 local terms energy: -415.441627 where: bonds (distance) C4'-P energy: -79.726 bonds (distance) P-C4' energy: -75.975 flat angles C4'-P-C4' energy: -99.127 flat angles P-C4'-P energy: -62.489 tors. eta vs tors. theta energy: -98.124 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1387.679549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.679549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.270402 (E_RNA) where: Base-Base interactions energy: -953.443 where: short stacking energy: -373.190 Base-Backbone interact. energy: -0.073 local terms energy: -434.754506 where: bonds (distance) C4'-P energy: -94.190 bonds (distance) P-C4' energy: -90.396 flat angles C4'-P-C4' energy: -92.748 flat angles P-C4'-P energy: -64.221 tors. eta vs tors. theta energy: -93.199 Dist. restrs. and SS energy: 0.591 (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: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1342.015000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.015000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.147065 (E_RNA) where: Base-Base interactions energy: -954.463 where: short stacking energy: -369.345 Base-Backbone interact. energy: -1.760 local terms energy: -390.924258 where: bonds (distance) C4'-P energy: -71.369 bonds (distance) P-C4' energy: -81.082 flat angles C4'-P-C4' energy: -82.660 flat angles P-C4'-P energy: -52.594 tors. eta vs tors. theta energy: -103.220 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: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1188.033326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.033326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.392629 (E_RNA) where: Base-Base interactions energy: -817.884 where: short stacking energy: -347.553 Base-Backbone interact. energy: -0.853 local terms energy: -379.655384 where: bonds (distance) C4'-P energy: -81.474 bonds (distance) P-C4' energy: -79.464 flat angles C4'-P-C4' energy: -83.811 flat angles P-C4'-P energy: -56.452 tors. eta vs tors. theta energy: -78.453 Dist. restrs. and SS energy: 10.359 (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: 322 Temperature: 1.250000 Total energy: -1166.862600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.862600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.029704 (E_RNA) where: Base-Base interactions energy: -823.277 where: short stacking energy: -330.433 Base-Backbone interact. energy: -4.920 local terms energy: -348.831945 where: bonds (distance) C4'-P energy: -57.958 bonds (distance) P-C4' energy: -79.160 flat angles C4'-P-C4' energy: -71.836 flat angles P-C4'-P energy: -58.250 tors. eta vs tors. theta energy: -81.628 Dist. restrs. and SS energy: 10.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1128.230920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.230920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.559043 (E_RNA) where: Base-Base interactions energy: -803.204 where: short stacking energy: -314.739 Base-Backbone interact. energy: -2.285 local terms energy: -325.069669 where: bonds (distance) C4'-P energy: -72.720 bonds (distance) P-C4' energy: -75.707 flat angles C4'-P-C4' energy: -58.302 flat angles P-C4'-P energy: -48.011 tors. eta vs tors. theta energy: -70.331 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -973.484428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.484428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.303750 (E_RNA) where: Base-Base interactions energy: -685.837 where: short stacking energy: -259.286 Base-Backbone interact. energy: 4.073 local terms energy: -306.539185 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -80.521 flat angles C4'-P-C4' energy: -77.538 flat angles P-C4'-P energy: -52.431 tors. eta vs tors. theta energy: -44.534 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: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1674.330594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.330594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.059331 (E_RNA) where: Base-Base interactions energy: -1209.279 where: short stacking energy: -449.752 Base-Backbone interact. energy: -3.690 local terms energy: -467.090242 where: bonds (distance) C4'-P energy: -93.303 bonds (distance) P-C4' energy: -91.139 flat angles C4'-P-C4' energy: -94.914 flat angles P-C4'-P energy: -61.914 tors. eta vs tors. theta energy: -125.821 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1612.131139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.131139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.935571 (E_RNA) where: Base-Base interactions energy: -1138.969 where: short stacking energy: -442.890 Base-Backbone interact. energy: 0.217 local terms energy: -478.184139 where: bonds (distance) C4'-P energy: -95.888 bonds (distance) P-C4' energy: -96.030 flat angles C4'-P-C4' energy: -101.566 flat angles P-C4'-P energy: -64.726 tors. eta vs tors. theta energy: -119.974 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1562.404091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.404091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.449775 (E_RNA) where: Base-Base interactions energy: -1099.688 where: short stacking energy: -449.642 Base-Backbone interact. energy: -1.767 local terms energy: -461.994510 where: bonds (distance) C4'-P energy: -82.953 bonds (distance) P-C4' energy: -96.575 flat angles C4'-P-C4' energy: -101.394 flat angles P-C4'-P energy: -58.863 tors. eta vs tors. theta energy: -122.209 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1434.660927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.660927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.784333 (E_RNA) where: Base-Base interactions energy: -1005.077 where: short stacking energy: -383.797 Base-Backbone interact. energy: 1.323 local terms energy: -432.030574 where: bonds (distance) C4'-P energy: -80.330 bonds (distance) P-C4' energy: -84.422 flat angles C4'-P-C4' energy: -100.608 flat angles P-C4'-P energy: -58.619 tors. eta vs tors. theta energy: -108.052 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1400.711326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.711326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.036565 (E_RNA) where: Base-Base interactions energy: -962.548 where: short stacking energy: -396.494 Base-Backbone interact. energy: -1.182 local terms energy: -438.305988 where: bonds (distance) C4'-P energy: -73.192 bonds (distance) P-C4' energy: -88.273 flat angles C4'-P-C4' energy: -103.418 flat angles P-C4'-P energy: -60.343 tors. eta vs tors. theta energy: -113.080 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1310.792709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.792709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.365545 (E_RNA) where: Base-Base interactions energy: -897.993 where: short stacking energy: -343.391 Base-Backbone interact. energy: -1.381 local terms energy: -418.991395 where: bonds (distance) C4'-P energy: -90.084 bonds (distance) P-C4' energy: -86.517 flat angles C4'-P-C4' energy: -96.387 flat angles P-C4'-P energy: -64.778 tors. eta vs tors. theta energy: -81.226 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1165.428854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.428854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.750830 (E_RNA) where: Base-Base interactions energy: -824.482 where: short stacking energy: -323.122 Base-Backbone interact. energy: 2.550 local terms energy: -350.818392 where: bonds (distance) C4'-P energy: -75.724 bonds (distance) P-C4' energy: -81.908 flat angles C4'-P-C4' energy: -75.893 flat angles P-C4'-P energy: -50.503 tors. eta vs tors. theta energy: -66.790 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1173.355405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.355405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.053448 (E_RNA) where: Base-Base interactions energy: -821.873 where: short stacking energy: -321.782 Base-Backbone interact. energy: 3.795 local terms energy: -358.976051 where: bonds (distance) C4'-P energy: -77.665 bonds (distance) P-C4' energy: -81.474 flat angles C4'-P-C4' energy: -71.548 flat angles P-C4'-P energy: -50.871 tors. eta vs tors. theta energy: -77.418 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1132.460133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.460133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.474064 (E_RNA) where: Base-Base interactions energy: -808.889 where: short stacking energy: -322.196 Base-Backbone interact. energy: -3.273 local terms energy: -327.312173 where: bonds (distance) C4'-P energy: -59.298 bonds (distance) P-C4' energy: -73.155 flat angles C4'-P-C4' energy: -62.146 flat angles P-C4'-P energy: -49.908 tors. eta vs tors. theta energy: -82.804 Dist. restrs. and SS energy: 7.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -973.696162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.696162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.142764 (E_RNA) where: Base-Base interactions energy: -680.515 where: short stacking energy: -287.342 Base-Backbone interact. energy: 3.039 local terms energy: -315.666679 where: bonds (distance) C4'-P energy: -60.585 bonds (distance) P-C4' energy: -85.236 flat angles C4'-P-C4' energy: -82.363 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 19.447 (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: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1659.594157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.594157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.846911 (E_RNA) where: Base-Base interactions energy: -1203.304 where: short stacking energy: -450.061 Base-Backbone interact. energy: -4.080 local terms energy: -457.462816 where: bonds (distance) C4'-P energy: -87.862 bonds (distance) P-C4' energy: -90.873 flat angles C4'-P-C4' energy: -86.474 flat angles P-C4'-P energy: -75.636 tors. eta vs tors. theta energy: -116.617 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1602.880820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.880820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.466082 (E_RNA) where: Base-Base interactions energy: -1136.032 where: short stacking energy: -423.477 Base-Backbone interact. energy: -0.513 local terms energy: -470.921512 where: bonds (distance) C4'-P energy: -84.844 bonds (distance) P-C4' energy: -92.690 flat angles C4'-P-C4' energy: -104.152 flat angles P-C4'-P energy: -62.588 tors. eta vs tors. theta energy: -126.648 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1532.992746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.992746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.772310 (E_RNA) where: Base-Base interactions energy: -1089.330 where: short stacking energy: -431.936 Base-Backbone interact. energy: -2.476 local terms energy: -441.966819 where: bonds (distance) C4'-P energy: -78.857 bonds (distance) P-C4' energy: -82.350 flat angles C4'-P-C4' energy: -94.269 flat angles P-C4'-P energy: -67.048 tors. eta vs tors. theta energy: -119.441 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1436.956039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.956039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.730559 (E_RNA) where: Base-Base interactions energy: -1024.125 where: short stacking energy: -388.052 Base-Backbone interact. energy: 6.174 local terms energy: -419.779863 where: bonds (distance) C4'-P energy: -81.390 bonds (distance) P-C4' energy: -82.218 flat angles C4'-P-C4' energy: -99.110 flat angles P-C4'-P energy: -52.268 tors. eta vs tors. theta energy: -104.795 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: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1384.135537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.135537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.070818 (E_RNA) where: Base-Base interactions energy: -990.582 where: short stacking energy: -404.928 Base-Backbone interact. energy: 0.075 local terms energy: -394.563882 where: bonds (distance) C4'-P energy: -78.440 bonds (distance) P-C4' energy: -81.599 flat angles C4'-P-C4' energy: -86.655 flat angles P-C4'-P energy: -51.741 tors. eta vs tors. theta energy: -96.129 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1280.252992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.252992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.019628 (E_RNA) where: Base-Base interactions energy: -910.581 where: short stacking energy: -353.009 Base-Backbone interact. energy: -1.706 local terms energy: -377.732752 where: bonds (distance) C4'-P energy: -69.532 bonds (distance) P-C4' energy: -75.102 flat angles C4'-P-C4' energy: -88.665 flat angles P-C4'-P energy: -55.011 tors. eta vs tors. theta energy: -89.422 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1202.396866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.396866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.589926 (E_RNA) where: Base-Base interactions energy: -837.946 where: short stacking energy: -324.613 Base-Backbone interact. energy: -0.891 local terms energy: -366.752793 where: bonds (distance) C4'-P energy: -89.287 bonds (distance) P-C4' energy: -75.611 flat angles C4'-P-C4' energy: -79.440 flat angles P-C4'-P energy: -54.794 tors. eta vs tors. theta energy: -67.620 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1127.280104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.280104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.713963 (E_RNA) where: Base-Base interactions energy: -755.464 where: short stacking energy: -299.837 Base-Backbone interact. energy: -2.260 local terms energy: -372.990016 where: bonds (distance) C4'-P energy: -87.929 bonds (distance) P-C4' energy: -88.052 flat angles C4'-P-C4' energy: -76.498 flat angles P-C4'-P energy: -50.643 tors. eta vs tors. theta energy: -69.868 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1154.785485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.785485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.494930 (E_RNA) where: Base-Base interactions energy: -846.705 where: short stacking energy: -295.424 Base-Backbone interact. energy: 1.283 local terms energy: -314.073605 where: bonds (distance) C4'-P energy: -67.802 bonds (distance) P-C4' energy: -70.682 flat angles C4'-P-C4' energy: -71.484 flat angles P-C4'-P energy: -42.817 tors. eta vs tors. theta energy: -61.288 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1017.039774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.039774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.429245 (E_RNA) where: Base-Base interactions energy: -712.930 where: short stacking energy: -282.954 Base-Backbone interact. energy: -2.424 local terms energy: -309.075615 where: bonds (distance) C4'-P energy: -66.895 bonds (distance) P-C4' energy: -81.332 flat angles C4'-P-C4' energy: -69.207 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -54.125 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: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1672.866640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.866640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.199335 (E_RNA) where: Base-Base interactions energy: -1204.214 where: short stacking energy: -445.687 Base-Backbone interact. energy: -3.554 local terms energy: -470.430976 where: bonds (distance) C4'-P energy: -87.918 bonds (distance) P-C4' energy: -92.219 flat angles C4'-P-C4' energy: -101.036 flat angles P-C4'-P energy: -71.171 tors. eta vs tors. theta energy: -118.088 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: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1601.770895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.770895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.920429 (E_RNA) where: Base-Base interactions energy: -1138.804 where: short stacking energy: -431.519 Base-Backbone interact. energy: -2.294 local terms energy: -464.821991 where: bonds (distance) C4'-P energy: -91.244 bonds (distance) P-C4' energy: -83.946 flat angles C4'-P-C4' energy: -103.810 flat angles P-C4'-P energy: -56.850 tors. eta vs tors. theta energy: -128.973 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: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1531.263418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.263418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.637190 (E_RNA) where: Base-Base interactions energy: -1069.348 where: short stacking energy: -416.781 Base-Backbone interact. energy: 0.613 local terms energy: -462.902149 where: bonds (distance) C4'-P energy: -90.519 bonds (distance) P-C4' energy: -88.729 flat angles C4'-P-C4' energy: -105.673 flat angles P-C4'-P energy: -64.403 tors. eta vs tors. theta energy: -113.579 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1435.520994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.520994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.527880 (E_RNA) where: Base-Base interactions energy: -1027.311 where: short stacking energy: -389.290 Base-Backbone interact. energy: -0.678 local terms energy: -408.538329 where: bonds (distance) C4'-P energy: -73.938 bonds (distance) P-C4' energy: -93.590 flat angles C4'-P-C4' energy: -91.994 flat angles P-C4'-P energy: -62.187 tors. eta vs tors. theta energy: -86.830 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1402.833819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.833819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.036470 (E_RNA) where: Base-Base interactions energy: -983.443 where: short stacking energy: -396.328 Base-Backbone interact. energy: -0.825 local terms energy: -419.768281 where: bonds (distance) C4'-P energy: -77.657 bonds (distance) P-C4' energy: -87.512 flat angles C4'-P-C4' energy: -95.445 flat angles P-C4'-P energy: -59.527 tors. eta vs tors. theta energy: -99.627 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1313.796851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.796851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.121194 (E_RNA) where: Base-Base interactions energy: -889.929 where: short stacking energy: -355.459 Base-Backbone interact. energy: -0.833 local terms energy: -429.358830 where: bonds (distance) C4'-P energy: -91.273 bonds (distance) P-C4' energy: -85.047 flat angles C4'-P-C4' energy: -93.559 flat angles P-C4'-P energy: -57.952 tors. eta vs tors. theta energy: -101.528 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1236.182968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.182968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.050470 (E_RNA) where: Base-Base interactions energy: -891.000 where: short stacking energy: -340.539 Base-Backbone interact. energy: 0.184 local terms energy: -347.235101 where: bonds (distance) C4'-P energy: -69.592 bonds (distance) P-C4' energy: -77.873 flat angles C4'-P-C4' energy: -74.645 flat angles P-C4'-P energy: -54.225 tors. eta vs tors. theta energy: -70.900 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1215.862686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.862686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.641521 (E_RNA) where: Base-Base interactions energy: -849.985 where: short stacking energy: -345.697 Base-Backbone interact. energy: -3.712 local terms energy: -373.944641 where: bonds (distance) C4'-P energy: -66.682 bonds (distance) P-C4' energy: -72.396 flat angles C4'-P-C4' energy: -88.791 flat angles P-C4'-P energy: -48.927 tors. eta vs tors. theta energy: -97.148 Dist. restrs. and SS energy: 11.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1085.450071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.450071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.785652 (E_RNA) where: Base-Base interactions energy: -737.712 where: short stacking energy: -289.492 Base-Backbone interact. energy: -0.808 local terms energy: -352.265369 where: bonds (distance) C4'-P energy: -73.120 bonds (distance) P-C4' energy: -75.431 flat angles C4'-P-C4' energy: -81.821 flat angles P-C4'-P energy: -56.921 tors. eta vs tors. theta energy: -64.972 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1033.615177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.615177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.058533 (E_RNA) where: Base-Base interactions energy: -712.736 where: short stacking energy: -271.962 Base-Backbone interact. energy: 0.681 local terms energy: -331.003687 where: bonds (distance) C4'-P energy: -69.686 bonds (distance) P-C4' energy: -67.429 flat angles C4'-P-C4' energy: -81.810 flat angles P-C4'-P energy: -51.487 tors. eta vs tors. theta energy: -60.591 Dist. restrs. and SS energy: 9.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1660.714895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.714895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.961219 (E_RNA) where: Base-Base interactions energy: -1181.887 where: short stacking energy: -443.103 Base-Backbone interact. energy: -1.671 local terms energy: -482.403164 where: bonds (distance) C4'-P energy: -91.107 bonds (distance) P-C4' energy: -104.034 flat angles C4'-P-C4' energy: -100.556 flat angles P-C4'-P energy: -59.960 tors. eta vs tors. theta energy: -126.745 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1605.575411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.575411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.451241 (E_RNA) where: Base-Base interactions energy: -1140.112 where: short stacking energy: -447.783 Base-Backbone interact. energy: -1.975 local terms energy: -465.363952 where: bonds (distance) C4'-P energy: -92.184 bonds (distance) P-C4' energy: -77.813 flat angles C4'-P-C4' energy: -98.239 flat angles P-C4'-P energy: -67.648 tors. eta vs tors. theta energy: -129.480 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1538.764583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.764583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.745979 (E_RNA) where: Base-Base interactions energy: -1074.879 where: short stacking energy: -434.166 Base-Backbone interact. energy: -1.874 local terms energy: -462.992574 where: bonds (distance) C4'-P energy: -83.578 bonds (distance) P-C4' energy: -82.978 flat angles C4'-P-C4' energy: -108.641 flat angles P-C4'-P energy: -62.633 tors. eta vs tors. theta energy: -125.163 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1395.858694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.858694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.001325 (E_RNA) where: Base-Base interactions energy: -964.714 where: short stacking energy: -371.908 Base-Backbone interact. energy: -1.407 local terms energy: -430.879662 where: bonds (distance) C4'-P energy: -90.752 bonds (distance) P-C4' energy: -91.258 flat angles C4'-P-C4' energy: -99.891 flat angles P-C4'-P energy: -54.165 tors. eta vs tors. theta energy: -94.815 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: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1382.601517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.601517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.483411 (E_RNA) where: Base-Base interactions energy: -964.109 where: short stacking energy: -382.811 Base-Backbone interact. energy: -1.782 local terms energy: -418.592212 where: bonds (distance) C4'-P energy: -80.913 bonds (distance) P-C4' energy: -92.252 flat angles C4'-P-C4' energy: -89.180 flat angles P-C4'-P energy: -58.433 tors. eta vs tors. theta energy: -97.815 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1322.583556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.583556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.582143 (E_RNA) where: Base-Base interactions energy: -912.610 where: short stacking energy: -366.563 Base-Backbone interact. energy: -0.034 local terms energy: -415.937976 where: bonds (distance) C4'-P energy: -82.963 bonds (distance) P-C4' energy: -82.637 flat angles C4'-P-C4' energy: -93.373 flat angles P-C4'-P energy: -60.217 tors. eta vs tors. theta energy: -96.747 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1235.515583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.515583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.667491 (E_RNA) where: Base-Base interactions energy: -877.450 where: short stacking energy: -333.319 Base-Backbone interact. energy: -2.748 local terms energy: -365.469412 where: bonds (distance) C4'-P energy: -76.170 bonds (distance) P-C4' energy: -73.393 flat angles C4'-P-C4' energy: -86.553 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -90.903 Dist. restrs. and SS energy: 10.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1167.920993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.920993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.699484 (E_RNA) where: Base-Base interactions energy: -822.841 where: short stacking energy: -310.412 Base-Backbone interact. energy: -1.215 local terms energy: -345.643469 where: bonds (distance) C4'-P energy: -71.463 bonds (distance) P-C4' energy: -73.337 flat angles C4'-P-C4' energy: -78.784 flat angles P-C4'-P energy: -48.818 tors. eta vs tors. theta energy: -73.242 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: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1058.442835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.442835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.504904 (E_RNA) where: Base-Base interactions energy: -748.388 where: short stacking energy: -308.723 Base-Backbone interact. energy: -0.967 local terms energy: -319.149898 where: bonds (distance) C4'-P energy: -58.002 bonds (distance) P-C4' energy: -80.211 flat angles C4'-P-C4' energy: -77.552 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -72.516 Dist. restrs. and SS energy: 10.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1089.447635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.447635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.469777 (E_RNA) where: Base-Base interactions energy: -753.656 where: short stacking energy: -278.431 Base-Backbone interact. energy: -3.235 local terms energy: -345.578726 where: bonds (distance) C4'-P energy: -73.933 bonds (distance) P-C4' energy: -73.470 flat angles C4'-P-C4' energy: -84.148 flat angles P-C4'-P energy: -45.785 tors. eta vs tors. theta energy: -68.243 Dist. restrs. and SS energy: 13.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1665.543272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.543272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.215055 (E_RNA) where: Base-Base interactions energy: -1182.200 where: short stacking energy: -430.292 Base-Backbone interact. energy: -0.841 local terms energy: -488.174699 where: bonds (distance) C4'-P energy: -93.950 bonds (distance) P-C4' energy: -84.844 flat angles C4'-P-C4' energy: -112.233 flat angles P-C4'-P energy: -68.297 tors. eta vs tors. theta energy: -128.850 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1606.886701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.886701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.763098 (E_RNA) where: Base-Base interactions energy: -1150.770 where: short stacking energy: -451.892 Base-Backbone interact. energy: -2.269 local terms energy: -454.723924 where: bonds (distance) C4'-P energy: -85.796 bonds (distance) P-C4' energy: -83.589 flat angles C4'-P-C4' energy: -98.646 flat angles P-C4'-P energy: -71.249 tors. eta vs tors. theta energy: -115.444 Dist. restrs. and SS energy: 0.876 (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: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1545.308580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.308580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.216701 (E_RNA) where: Base-Base interactions energy: -1080.690 where: short stacking energy: -423.536 Base-Backbone interact. energy: 0.992 local terms energy: -467.518105 where: bonds (distance) C4'-P energy: -84.455 bonds (distance) P-C4' energy: -84.678 flat angles C4'-P-C4' energy: -97.102 flat angles P-C4'-P energy: -80.775 tors. eta vs tors. theta energy: -120.508 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1417.657152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.657152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.578100 (E_RNA) where: Base-Base interactions energy: -984.497 where: short stacking energy: -392.717 Base-Backbone interact. energy: -2.635 local terms energy: -432.446898 where: bonds (distance) C4'-P energy: -83.063 bonds (distance) P-C4' energy: -94.184 flat angles C4'-P-C4' energy: -94.727 flat angles P-C4'-P energy: -56.420 tors. eta vs tors. theta energy: -104.053 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1352.593719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.593719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.278253 (E_RNA) where: Base-Base interactions energy: -938.574 where: short stacking energy: -359.586 Base-Backbone interact. energy: -2.717 local terms energy: -411.986955 where: bonds (distance) C4'-P energy: -79.208 bonds (distance) P-C4' energy: -89.330 flat angles C4'-P-C4' energy: -93.855 flat angles P-C4'-P energy: -61.787 tors. eta vs tors. theta energy: -87.808 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1330.525633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.525633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.363923 (E_RNA) where: Base-Base interactions energy: -938.649 where: short stacking energy: -362.084 Base-Backbone interact. energy: -0.484 local terms energy: -403.231114 where: bonds (distance) C4'-P energy: -83.445 bonds (distance) P-C4' energy: -80.591 flat angles C4'-P-C4' energy: -87.223 flat angles P-C4'-P energy: -64.562 tors. eta vs tors. theta energy: -87.411 Dist. restrs. and SS energy: 11.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1215.742272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.742272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.389576 (E_RNA) where: Base-Base interactions energy: -875.022 where: short stacking energy: -344.720 Base-Backbone interact. energy: -0.058 local terms energy: -357.310320 where: bonds (distance) C4'-P energy: -65.565 bonds (distance) P-C4' energy: -72.464 flat angles C4'-P-C4' energy: -74.802 flat angles P-C4'-P energy: -54.206 tors. eta vs tors. theta energy: -90.273 Dist. restrs. and SS energy: 16.647 (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: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1182.500630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.500630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.392779 (E_RNA) where: Base-Base interactions energy: -823.894 where: short stacking energy: -306.102 Base-Backbone interact. energy: -2.684 local terms energy: -358.815253 where: bonds (distance) C4'-P energy: -86.130 bonds (distance) P-C4' energy: -79.071 flat angles C4'-P-C4' energy: -78.588 flat angles P-C4'-P energy: -49.911 tors. eta vs tors. theta energy: -65.116 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1116.237198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.237198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.024529 (E_RNA) where: Base-Base interactions energy: -786.376 where: short stacking energy: -296.011 Base-Backbone interact. energy: -1.404 local terms energy: -339.245309 where: bonds (distance) C4'-P energy: -81.901 bonds (distance) P-C4' energy: -71.581 flat angles C4'-P-C4' energy: -78.208 flat angles P-C4'-P energy: -48.447 tors. eta vs tors. theta energy: -59.108 Dist. restrs. and SS energy: 10.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1064.595692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.595692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.764935 (E_RNA) where: Base-Base interactions energy: -777.675 where: short stacking energy: -295.748 Base-Backbone interact. energy: 1.301 local terms energy: -301.391327 where: bonds (distance) C4'-P energy: -69.515 bonds (distance) P-C4' energy: -68.313 flat angles C4'-P-C4' energy: -65.294 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -60.093 Dist. restrs. and SS energy: 13.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1678.897742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.897742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.699287 (E_RNA) where: Base-Base interactions energy: -1202.232 where: short stacking energy: -435.571 Base-Backbone interact. energy: -3.365 local terms energy: -478.102797 where: bonds (distance) C4'-P energy: -92.106 bonds (distance) P-C4' energy: -90.473 flat angles C4'-P-C4' energy: -102.987 flat angles P-C4'-P energy: -65.879 tors. eta vs tors. theta energy: -126.658 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: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1639.031811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.031811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.931128 (E_RNA) where: Base-Base interactions energy: -1166.850 where: short stacking energy: -444.209 Base-Backbone interact. energy: -1.020 local terms energy: -474.060977 where: bonds (distance) C4'-P energy: -98.253 bonds (distance) P-C4' energy: -88.901 flat angles C4'-P-C4' energy: -99.820 flat angles P-C4'-P energy: -66.232 tors. eta vs tors. theta energy: -120.854 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: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1537.966059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.966059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.026943 (E_RNA) where: Base-Base interactions energy: -1061.473 where: short stacking energy: -434.253 Base-Backbone interact. energy: -2.461 local terms energy: -475.092468 where: bonds (distance) C4'-P energy: -87.799 bonds (distance) P-C4' energy: -101.858 flat angles C4'-P-C4' energy: -97.788 flat angles P-C4'-P energy: -71.157 tors. eta vs tors. theta energy: -116.489 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: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1411.700574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.700574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.770385 (E_RNA) where: Base-Base interactions energy: -995.200 where: short stacking energy: -394.269 Base-Backbone interact. energy: -1.342 local terms energy: -416.228585 where: bonds (distance) C4'-P energy: -89.441 bonds (distance) P-C4' energy: -83.054 flat angles C4'-P-C4' energy: -95.278 flat angles P-C4'-P energy: -53.038 tors. eta vs tors. theta energy: -95.418 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1391.669525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.669525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.610523 (E_RNA) where: Base-Base interactions energy: -979.737 where: short stacking energy: -376.635 Base-Backbone interact. energy: 0.631 local terms energy: -413.504433 where: bonds (distance) C4'-P energy: -100.340 bonds (distance) P-C4' energy: -65.939 flat angles C4'-P-C4' energy: -86.410 flat angles P-C4'-P energy: -56.761 tors. eta vs tors. theta energy: -104.054 Dist. restrs. and SS energy: 0.941 (S_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: -1369.890984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.890984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.636439 (E_RNA) where: Base-Base interactions energy: -934.798 where: short stacking energy: -394.085 Base-Backbone interact. energy: 0.289 local terms energy: -445.127659 where: bonds (distance) C4'-P energy: -84.280 bonds (distance) P-C4' energy: -81.432 flat angles C4'-P-C4' energy: -95.006 flat angles P-C4'-P energy: -67.437 tors. eta vs tors. theta energy: -116.973 Dist. restrs. and SS energy: 9.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1236.685175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.685175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.274330 (E_RNA) where: Base-Base interactions energy: -867.545 where: short stacking energy: -325.786 Base-Backbone interact. energy: -1.692 local terms energy: -373.037777 where: bonds (distance) C4'-P energy: -74.183 bonds (distance) P-C4' energy: -79.235 flat angles C4'-P-C4' energy: -64.946 flat angles P-C4'-P energy: -67.808 tors. eta vs tors. theta energy: -86.866 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1165.293085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.293085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.266786 (E_RNA) where: Base-Base interactions energy: -839.811 where: short stacking energy: -323.292 Base-Backbone interact. energy: -1.524 local terms energy: -324.931801 where: bonds (distance) C4'-P energy: -68.232 bonds (distance) P-C4' energy: -73.785 flat angles C4'-P-C4' energy: -66.605 flat angles P-C4'-P energy: -49.698 tors. eta vs tors. theta energy: -66.610 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1070.746587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.746587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.440921 (E_RNA) where: Base-Base interactions energy: -754.071 where: short stacking energy: -281.741 Base-Backbone interact. energy: -0.830 local terms energy: -331.539686 where: bonds (distance) C4'-P energy: -70.513 bonds (distance) P-C4' energy: -76.395 flat angles C4'-P-C4' energy: -82.607 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -60.307 Dist. restrs. and SS energy: 15.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1042.702849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.702849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.425582 (E_RNA) where: Base-Base interactions energy: -711.873 where: short stacking energy: -278.431 Base-Backbone interact. energy: -2.753 local terms energy: -338.799908 where: bonds (distance) C4'-P energy: -73.824 bonds (distance) P-C4' energy: -77.472 flat angles C4'-P-C4' energy: -75.010 flat angles P-C4'-P energy: -45.836 tors. eta vs tors. theta energy: -66.657 Dist. restrs. and SS energy: 10.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1676.771268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.771268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.236357 (E_RNA) where: Base-Base interactions energy: -1210.383 where: short stacking energy: -442.922 Base-Backbone interact. energy: -2.100 local terms energy: -468.753739 where: bonds (distance) C4'-P energy: -86.437 bonds (distance) P-C4' energy: -96.193 flat angles C4'-P-C4' energy: -96.859 flat angles P-C4'-P energy: -61.415 tors. eta vs tors. theta energy: -127.850 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: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1611.398866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.398866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.696614 (E_RNA) where: Base-Base interactions energy: -1131.207 where: short stacking energy: -437.367 Base-Backbone interact. energy: -2.446 local terms energy: -479.043184 where: bonds (distance) C4'-P energy: -86.477 bonds (distance) P-C4' energy: -103.265 flat angles C4'-P-C4' energy: -107.195 flat angles P-C4'-P energy: -63.299 tors. eta vs tors. theta energy: -118.808 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1581.890239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.890239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.131169 (E_RNA) where: Base-Base interactions energy: -1112.930 where: short stacking energy: -441.132 Base-Backbone interact. energy: -1.309 local terms energy: -468.892195 where: bonds (distance) C4'-P energy: -85.270 bonds (distance) P-C4' energy: -96.560 flat angles C4'-P-C4' energy: -86.364 flat angles P-C4'-P energy: -70.793 tors. eta vs tors. theta energy: -129.905 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: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1386.230559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.230559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.889579 (E_RNA) where: Base-Base interactions energy: -972.997 where: short stacking energy: -381.156 Base-Backbone interact. energy: -2.913 local terms energy: -410.979542 where: bonds (distance) C4'-P energy: -90.139 bonds (distance) P-C4' energy: -81.905 flat angles C4'-P-C4' energy: -93.424 flat angles P-C4'-P energy: -51.069 tors. eta vs tors. theta energy: -94.443 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1371.843094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.843094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.974982 (E_RNA) where: Base-Base interactions energy: -951.241 where: short stacking energy: -376.058 Base-Backbone interact. energy: 3.703 local terms energy: -425.437679 where: bonds (distance) C4'-P energy: -87.885 bonds (distance) P-C4' energy: -90.123 flat angles C4'-P-C4' energy: -87.041 flat angles P-C4'-P energy: -61.963 tors. eta vs tors. theta energy: -98.426 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1332.933892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.933892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.641584 (E_RNA) where: Base-Base interactions energy: -947.928 where: short stacking energy: -369.403 Base-Backbone interact. energy: -0.425 local terms energy: -389.288831 where: bonds (distance) C4'-P energy: -64.754 bonds (distance) P-C4' energy: -88.312 flat angles C4'-P-C4' energy: -76.745 flat angles P-C4'-P energy: -53.741 tors. eta vs tors. theta energy: -105.736 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: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1240.523950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.523950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.549563 (E_RNA) where: Base-Base interactions energy: -896.088 where: short stacking energy: -349.480 Base-Backbone interact. energy: 0.740 local terms energy: -353.201839 where: bonds (distance) C4'-P energy: -74.036 bonds (distance) P-C4' energy: -69.877 flat angles C4'-P-C4' energy: -73.542 flat angles P-C4'-P energy: -55.126 tors. eta vs tors. theta energy: -80.620 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: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1169.790171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.790171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.797212 (E_RNA) where: Base-Base interactions energy: -818.879 where: short stacking energy: -325.399 Base-Backbone interact. energy: -0.698 local terms energy: -352.220030 where: bonds (distance) C4'-P energy: -84.873 bonds (distance) P-C4' energy: -78.448 flat angles C4'-P-C4' energy: -82.791 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -81.117 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1059.886734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.886734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.725142 (E_RNA) where: Base-Base interactions energy: -708.013 where: short stacking energy: -271.736 Base-Backbone interact. energy: -0.582 local terms energy: -359.129962 where: bonds (distance) C4'-P energy: -74.855 bonds (distance) P-C4' energy: -86.421 flat angles C4'-P-C4' energy: -83.464 flat angles P-C4'-P energy: -49.525 tors. eta vs tors. theta energy: -64.864 Dist. restrs. and SS energy: 7.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1049.129333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.129333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.629782 (E_RNA) where: Base-Base interactions energy: -724.302 where: short stacking energy: -288.282 Base-Backbone interact. energy: -0.986 local terms energy: -333.341101 where: bonds (distance) C4'-P energy: -73.550 bonds (distance) P-C4' energy: -77.342 flat angles C4'-P-C4' energy: -76.614 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -67.227 Dist. restrs. and SS energy: 9.500 (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: 330 Temperature: 0.900000 Total energy: -1662.859561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.859561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.060900 (E_RNA) where: Base-Base interactions energy: -1203.754 where: short stacking energy: -459.913 Base-Backbone interact. energy: -2.047 local terms energy: -463.260454 where: bonds (distance) C4'-P energy: -85.715 bonds (distance) P-C4' energy: -93.620 flat angles C4'-P-C4' energy: -100.551 flat angles P-C4'-P energy: -56.089 tors. eta vs tors. theta energy: -127.286 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: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1618.555723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.555723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.832010 (E_RNA) where: Base-Base interactions energy: -1125.667 where: short stacking energy: -442.257 Base-Backbone interact. energy: 0.457 local terms energy: -495.622025 where: bonds (distance) C4'-P energy: -93.068 bonds (distance) P-C4' energy: -92.874 flat angles C4'-P-C4' energy: -103.907 flat angles P-C4'-P energy: -73.200 tors. eta vs tors. theta energy: -132.573 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: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1567.285681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.285681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.560436 (E_RNA) where: Base-Base interactions energy: -1116.066 where: short stacking energy: -450.029 Base-Backbone interact. energy: -1.733 local terms energy: -450.761707 where: bonds (distance) C4'-P energy: -77.540 bonds (distance) P-C4' energy: -91.123 flat angles C4'-P-C4' energy: -96.940 flat angles P-C4'-P energy: -56.324 tors. eta vs tors. theta energy: -128.835 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1398.643063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.643063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.000728 (E_RNA) where: Base-Base interactions energy: -992.221 where: short stacking energy: -378.856 Base-Backbone interact. energy: -0.972 local terms energy: -406.807753 where: bonds (distance) C4'-P energy: -85.635 bonds (distance) P-C4' energy: -73.454 flat angles C4'-P-C4' energy: -95.118 flat angles P-C4'-P energy: -54.123 tors. eta vs tors. theta energy: -98.479 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1398.504802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.504802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.797159 (E_RNA) where: Base-Base interactions energy: -991.367 where: short stacking energy: -381.588 Base-Backbone interact. energy: -0.628 local terms energy: -412.802171 where: bonds (distance) C4'-P energy: -79.549 bonds (distance) P-C4' energy: -69.380 flat angles C4'-P-C4' energy: -90.559 flat angles P-C4'-P energy: -60.978 tors. eta vs tors. theta energy: -112.337 Dist. restrs. and SS energy: 6.292 (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: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1348.075259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.075259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.284830 (E_RNA) where: Base-Base interactions energy: -948.223 where: short stacking energy: -386.514 Base-Backbone interact. energy: 0.101 local terms energy: -402.162772 where: bonds (distance) C4'-P energy: -89.483 bonds (distance) P-C4' energy: -75.177 flat angles C4'-P-C4' energy: -81.598 flat angles P-C4'-P energy: -56.151 tors. eta vs tors. theta energy: -99.753 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1228.118008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.118008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.963882 (E_RNA) where: Base-Base interactions energy: -857.042 where: short stacking energy: -326.713 Base-Backbone interact. energy: 2.241 local terms energy: -385.163527 where: bonds (distance) C4'-P energy: -77.562 bonds (distance) P-C4' energy: -88.710 flat angles C4'-P-C4' energy: -80.692 flat angles P-C4'-P energy: -50.576 tors. eta vs tors. theta energy: -87.623 Dist. restrs. and SS energy: 11.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1165.906366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.906366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.789951 (E_RNA) where: Base-Base interactions energy: -793.761 where: short stacking energy: -299.979 Base-Backbone interact. energy: -1.394 local terms energy: -373.635217 where: bonds (distance) C4'-P energy: -81.114 bonds (distance) P-C4' energy: -91.531 flat angles C4'-P-C4' energy: -91.562 flat angles P-C4'-P energy: -45.759 tors. eta vs tors. theta energy: -63.669 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1038.112500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.112500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.443990 (E_RNA) where: Base-Base interactions energy: -718.228 where: short stacking energy: -277.224 Base-Backbone interact. energy: 1.297 local terms energy: -329.513833 where: bonds (distance) C4'-P energy: -76.071 bonds (distance) P-C4' energy: -76.556 flat angles C4'-P-C4' energy: -74.112 flat angles P-C4'-P energy: -49.288 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 8.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1036.934995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.934995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.543171 (E_RNA) where: Base-Base interactions energy: -718.151 where: short stacking energy: -259.573 Base-Backbone interact. energy: -1.287 local terms energy: -324.105580 where: bonds (distance) C4'-P energy: -60.164 bonds (distance) P-C4' energy: -85.842 flat angles C4'-P-C4' energy: -74.535 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -60.301 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: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1654.814788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.814788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.686354 (E_RNA) where: Base-Base interactions energy: -1182.627 where: short stacking energy: -428.813 Base-Backbone interact. energy: -1.864 local terms energy: -475.194460 where: bonds (distance) C4'-P energy: -96.308 bonds (distance) P-C4' energy: -97.551 flat angles C4'-P-C4' energy: -94.849 flat angles P-C4'-P energy: -67.930 tors. eta vs tors. theta energy: -118.557 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1631.581046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.581046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.593927 (E_RNA) where: Base-Base interactions energy: -1159.181 where: short stacking energy: -447.614 Base-Backbone interact. energy: 0.903 local terms energy: -476.315840 where: bonds (distance) C4'-P energy: -88.596 bonds (distance) P-C4' energy: -92.076 flat angles C4'-P-C4' energy: -102.076 flat angles P-C4'-P energy: -61.078 tors. eta vs tors. theta energy: -132.489 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1574.401004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.401004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.989093 (E_RNA) where: Base-Base interactions energy: -1127.532 where: short stacking energy: -442.619 Base-Backbone interact. energy: -2.911 local terms energy: -445.545832 where: bonds (distance) C4'-P energy: -94.438 bonds (distance) P-C4' energy: -80.388 flat angles C4'-P-C4' energy: -92.572 flat angles P-C4'-P energy: -58.186 tors. eta vs tors. theta energy: -119.961 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: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1404.936985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.936985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.136876 (E_RNA) where: Base-Base interactions energy: -1017.170 where: short stacking energy: -391.885 Base-Backbone interact. energy: -2.169 local terms energy: -386.797463 where: bonds (distance) C4'-P energy: -72.085 bonds (distance) P-C4' energy: -90.323 flat angles C4'-P-C4' energy: -83.878 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -97.846 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1400.859187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.859187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.926064 (E_RNA) where: Base-Base interactions energy: -982.749 where: short stacking energy: -375.556 Base-Backbone interact. energy: -3.189 local terms energy: -417.987912 where: bonds (distance) C4'-P energy: -81.906 bonds (distance) P-C4' energy: -78.211 flat angles C4'-P-C4' energy: -91.894 flat angles P-C4'-P energy: -61.830 tors. eta vs tors. theta energy: -104.147 Dist. restrs. and SS energy: 3.067 (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: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1332.133197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.133197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.253953 (E_RNA) where: Base-Base interactions energy: -917.568 where: short stacking energy: -365.278 Base-Backbone interact. energy: -1.532 local terms energy: -414.154307 where: bonds (distance) C4'-P energy: -76.227 bonds (distance) P-C4' energy: -90.344 flat angles C4'-P-C4' energy: -97.545 flat angles P-C4'-P energy: -56.045 tors. eta vs tors. theta energy: -93.994 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1237.884173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.884173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.651193 (E_RNA) where: Base-Base interactions energy: -867.891 where: short stacking energy: -355.429 Base-Backbone interact. energy: -0.092 local terms energy: -378.667856 where: bonds (distance) C4'-P energy: -81.881 bonds (distance) P-C4' energy: -72.925 flat angles C4'-P-C4' energy: -83.922 flat angles P-C4'-P energy: -53.985 tors. eta vs tors. theta energy: -85.956 Dist. restrs. and SS energy: 8.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1157.439347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.439347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.060793 (E_RNA) where: Base-Base interactions energy: -821.250 where: short stacking energy: -318.189 Base-Backbone interact. energy: 3.043 local terms energy: -343.854216 where: bonds (distance) C4'-P energy: -67.187 bonds (distance) P-C4' energy: -75.378 flat angles C4'-P-C4' energy: -77.373 flat angles P-C4'-P energy: -60.152 tors. eta vs tors. theta energy: -63.764 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: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1049.805717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.805717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.656157 (E_RNA) where: Base-Base interactions energy: -712.754 where: short stacking energy: -288.087 Base-Backbone interact. energy: -2.025 local terms energy: -345.877400 where: bonds (distance) C4'-P energy: -69.792 bonds (distance) P-C4' energy: -89.057 flat angles C4'-P-C4' energy: -82.374 flat angles P-C4'-P energy: -44.924 tors. eta vs tors. theta energy: -59.731 Dist. restrs. and SS energy: 10.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -995.394623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.394623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.250711 (E_RNA) where: Base-Base interactions energy: -688.189 where: short stacking energy: -264.483 Base-Backbone interact. energy: -1.874 local terms energy: -311.187485 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -78.141 flat angles C4'-P-C4' energy: -76.531 flat angles P-C4'-P energy: -49.904 tors. eta vs tors. theta energy: -58.848 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: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1670.146569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.146569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.844212 (E_RNA) where: Base-Base interactions energy: -1194.903 where: short stacking energy: -445.428 Base-Backbone interact. energy: -2.197 local terms energy: -477.744489 where: bonds (distance) C4'-P energy: -101.876 bonds (distance) P-C4' energy: -88.268 flat angles C4'-P-C4' energy: -99.786 flat angles P-C4'-P energy: -60.004 tors. eta vs tors. theta energy: -127.810 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1624.141863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.141863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.216415 (E_RNA) where: Base-Base interactions energy: -1144.178 where: short stacking energy: -458.498 Base-Backbone interact. energy: -1.712 local terms energy: -480.326153 where: bonds (distance) C4'-P energy: -87.680 bonds (distance) P-C4' energy: -86.724 flat angles C4'-P-C4' energy: -104.142 flat angles P-C4'-P energy: -69.571 tors. eta vs tors. theta energy: -132.209 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: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1583.595223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.595223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.637798 (E_RNA) where: Base-Base interactions energy: -1115.585 where: short stacking energy: -423.745 Base-Backbone interact. energy: -1.438 local terms energy: -467.614790 where: bonds (distance) C4'-P energy: -90.784 bonds (distance) P-C4' energy: -99.250 flat angles C4'-P-C4' energy: -88.203 flat angles P-C4'-P energy: -61.753 tors. eta vs tors. theta energy: -127.625 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: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1399.687584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.687584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.350106 (E_RNA) where: Base-Base interactions energy: -962.502 where: short stacking energy: -377.751 Base-Backbone interact. energy: 1.338 local terms energy: -439.185844 where: bonds (distance) C4'-P energy: -82.340 bonds (distance) P-C4' energy: -96.461 flat angles C4'-P-C4' energy: -100.396 flat angles P-C4'-P energy: -57.017 tors. eta vs tors. theta energy: -102.972 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1402.669273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.669273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.370629 (E_RNA) where: Base-Base interactions energy: -970.143 where: short stacking energy: -383.617 Base-Backbone interact. energy: -3.036 local terms energy: -433.192257 where: bonds (distance) C4'-P energy: -70.091 bonds (distance) P-C4' energy: -94.064 flat angles C4'-P-C4' energy: -100.168 flat angles P-C4'-P energy: -63.918 tors. eta vs tors. theta energy: -104.950 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1342.861923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.861923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.940454 (E_RNA) where: Base-Base interactions energy: -928.292 where: short stacking energy: -356.484 Base-Backbone interact. energy: -4.024 local terms energy: -411.623715 where: bonds (distance) C4'-P energy: -85.469 bonds (distance) P-C4' energy: -99.957 flat angles C4'-P-C4' energy: -80.137 flat angles P-C4'-P energy: -55.743 tors. eta vs tors. theta energy: -90.318 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1230.001294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.001294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.217029 (E_RNA) where: Base-Base interactions energy: -872.545 where: short stacking energy: -325.257 Base-Backbone interact. energy: 0.130 local terms energy: -358.802030 where: bonds (distance) C4'-P energy: -65.084 bonds (distance) P-C4' energy: -77.245 flat angles C4'-P-C4' energy: -90.480 flat angles P-C4'-P energy: -51.506 tors. eta vs tors. theta energy: -74.486 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1201.205005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.205005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.617006 (E_RNA) where: Base-Base interactions energy: -844.340 where: short stacking energy: -350.413 Base-Backbone interact. energy: -4.894 local terms energy: -360.382772 where: bonds (distance) C4'-P energy: -71.716 bonds (distance) P-C4' energy: -81.986 flat angles C4'-P-C4' energy: -81.898 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -82.169 Dist. restrs. and SS energy: 8.412 (S_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: -1032.451908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.451908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.372534 (E_RNA) where: Base-Base interactions energy: -726.665 where: short stacking energy: -271.606 Base-Backbone interact. energy: 2.018 local terms energy: -316.725219 where: bonds (distance) C4'-P energy: -75.836 bonds (distance) P-C4' energy: -70.890 flat angles C4'-P-C4' energy: -71.343 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -59.993 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1022.925232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.925232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.786798 (E_RNA) where: Base-Base interactions energy: -733.312 where: short stacking energy: -285.871 Base-Backbone interact. energy: 2.917 local terms energy: -310.391313 where: bonds (distance) C4'-P energy: -73.215 bonds (distance) P-C4' energy: -59.410 flat angles C4'-P-C4' energy: -83.370 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -65.197 Dist. restrs. and SS energy: 17.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1678.705842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.705842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.695315 (E_RNA) where: Base-Base interactions energy: -1199.750 where: short stacking energy: -451.104 Base-Backbone interact. energy: -2.361 local terms energy: -481.584109 where: bonds (distance) C4'-P energy: -84.904 bonds (distance) P-C4' energy: -89.149 flat angles C4'-P-C4' energy: -117.548 flat angles P-C4'-P energy: -66.221 tors. eta vs tors. theta energy: -123.762 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1589.236084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.236084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.528292 (E_RNA) where: Base-Base interactions energy: -1121.673 where: short stacking energy: -446.934 Base-Backbone interact. energy: 2.382 local terms energy: -474.236646 where: bonds (distance) C4'-P energy: -88.918 bonds (distance) P-C4' energy: -83.509 flat angles C4'-P-C4' energy: -102.355 flat angles P-C4'-P energy: -80.472 tors. eta vs tors. theta energy: -118.983 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1592.004413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.004413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.851662 (E_RNA) where: Base-Base interactions energy: -1126.454 where: short stacking energy: -429.019 Base-Backbone interact. energy: 0.089 local terms energy: -467.486743 where: bonds (distance) C4'-P energy: -85.067 bonds (distance) P-C4' energy: -97.338 flat angles C4'-P-C4' energy: -100.074 flat angles P-C4'-P energy: -56.465 tors. eta vs tors. theta energy: -128.542 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1407.918928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.918928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.220041 (E_RNA) where: Base-Base interactions energy: -968.477 where: short stacking energy: -387.188 Base-Backbone interact. energy: -4.738 local terms energy: -436.005142 where: bonds (distance) C4'-P energy: -83.948 bonds (distance) P-C4' energy: -89.464 flat angles C4'-P-C4' energy: -104.232 flat angles P-C4'-P energy: -56.215 tors. eta vs tors. theta energy: -102.146 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: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1380.148263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.148263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.701221 (E_RNA) where: Base-Base interactions energy: -959.279 where: short stacking energy: -378.570 Base-Backbone interact. energy: -2.510 local terms energy: -422.912620 where: bonds (distance) C4'-P energy: -79.400 bonds (distance) P-C4' energy: -82.287 flat angles C4'-P-C4' energy: -94.989 flat angles P-C4'-P energy: -58.085 tors. eta vs tors. theta energy: -108.151 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1336.974093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.974093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.087994 (E_RNA) where: Base-Base interactions energy: -935.649 where: short stacking energy: -370.638 Base-Backbone interact. energy: -2.661 local terms energy: -399.777780 where: bonds (distance) C4'-P energy: -72.490 bonds (distance) P-C4' energy: -85.117 flat angles C4'-P-C4' energy: -93.955 flat angles P-C4'-P energy: -53.125 tors. eta vs tors. theta energy: -95.091 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1227.743179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.743179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.671737 (E_RNA) where: Base-Base interactions energy: -870.534 where: short stacking energy: -339.778 Base-Backbone interact. energy: 0.263 local terms energy: -359.401297 where: bonds (distance) C4'-P energy: -72.183 bonds (distance) P-C4' energy: -66.437 flat angles C4'-P-C4' energy: -79.375 flat angles P-C4'-P energy: -62.363 tors. eta vs tors. theta energy: -79.044 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1204.989608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.989608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.694998 (E_RNA) where: Base-Base interactions energy: -818.364 where: short stacking energy: -325.988 Base-Backbone interact. energy: -3.884 local terms energy: -388.446687 where: bonds (distance) C4'-P energy: -70.855 bonds (distance) P-C4' energy: -83.158 flat angles C4'-P-C4' energy: -87.392 flat angles P-C4'-P energy: -55.444 tors. eta vs tors. theta energy: -91.599 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: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1051.627044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.627044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.162682 (E_RNA) where: Base-Base interactions energy: -713.455 where: short stacking energy: -276.823 Base-Backbone interact. energy: 1.433 local terms energy: -348.140859 where: bonds (distance) C4'-P energy: -65.880 bonds (distance) P-C4' energy: -78.509 flat angles C4'-P-C4' energy: -85.686 flat angles P-C4'-P energy: -59.076 tors. eta vs tors. theta energy: -58.990 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: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -997.390600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.390600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.785419 (E_RNA) where: Base-Base interactions energy: -678.151 where: short stacking energy: -283.538 Base-Backbone interact. energy: -0.472 local terms energy: -333.162609 where: bonds (distance) C4'-P energy: -72.387 bonds (distance) P-C4' energy: -73.925 flat angles C4'-P-C4' energy: -73.453 flat angles P-C4'-P energy: -51.847 tors. eta vs tors. theta energy: -61.550 Dist. restrs. and SS energy: 14.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1644.894814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.894814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.265430 (E_RNA) where: Base-Base interactions energy: -1188.354 where: short stacking energy: -458.132 Base-Backbone interact. energy: -2.692 local terms energy: -457.219575 where: bonds (distance) C4'-P energy: -74.012 bonds (distance) P-C4' energy: -91.304 flat angles C4'-P-C4' energy: -99.811 flat angles P-C4'-P energy: -60.197 tors. eta vs tors. theta energy: -131.896 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1641.138634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.138634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.097172 (E_RNA) where: Base-Base interactions energy: -1161.650 where: short stacking energy: -444.638 Base-Backbone interact. energy: 1.618 local terms energy: -486.065159 where: bonds (distance) C4'-P energy: -94.730 bonds (distance) P-C4' energy: -101.635 flat angles C4'-P-C4' energy: -99.041 flat angles P-C4'-P energy: -69.406 tors. eta vs tors. theta energy: -121.253 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1580.257394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.257394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.069548 (E_RNA) where: Base-Base interactions energy: -1126.504 where: short stacking energy: -421.620 Base-Backbone interact. energy: -3.914 local terms energy: -450.651804 where: bonds (distance) C4'-P energy: -77.225 bonds (distance) P-C4' energy: -89.900 flat angles C4'-P-C4' energy: -95.869 flat angles P-C4'-P energy: -62.244 tors. eta vs tors. theta energy: -125.413 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1404.258486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.258486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.321108 (E_RNA) where: Base-Base interactions energy: -989.838 where: short stacking energy: -399.048 Base-Backbone interact. energy: 3.198 local terms energy: -418.681088 where: bonds (distance) C4'-P energy: -85.160 bonds (distance) P-C4' energy: -80.736 flat angles C4'-P-C4' energy: -93.320 flat angles P-C4'-P energy: -56.517 tors. eta vs tors. theta energy: -102.948 Dist. restrs. and SS energy: 1.063 (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: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1373.081859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.081859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.129071 (E_RNA) where: Base-Base interactions energy: -958.496 where: short stacking energy: -366.958 Base-Backbone interact. energy: -1.426 local terms energy: -414.207110 where: bonds (distance) C4'-P energy: -83.073 bonds (distance) P-C4' energy: -89.513 flat angles C4'-P-C4' energy: -92.771 flat angles P-C4'-P energy: -51.241 tors. eta vs tors. theta energy: -97.610 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1339.012025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.012025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.395163 (E_RNA) where: Base-Base interactions energy: -943.511 where: short stacking energy: -376.749 Base-Backbone interact. energy: 1.187 local terms energy: -404.070954 where: bonds (distance) C4'-P energy: -85.949 bonds (distance) P-C4' energy: -90.832 flat angles C4'-P-C4' energy: -83.931 flat angles P-C4'-P energy: -49.745 tors. eta vs tors. theta energy: -93.613 Dist. restrs. and SS energy: 7.383 (S_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: 334 Temperature: 1.200000 Total energy: -1240.810606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.810606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.577432 (E_RNA) where: Base-Base interactions energy: -874.229 where: short stacking energy: -326.274 Base-Backbone interact. energy: -1.876 local terms energy: -367.472148 where: bonds (distance) C4'-P energy: -83.109 bonds (distance) P-C4' energy: -87.391 flat angles C4'-P-C4' energy: -69.013 flat angles P-C4'-P energy: -48.868 tors. eta vs tors. theta energy: -79.091 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1219.783480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.783480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.149332 (E_RNA) where: Base-Base interactions energy: -861.303 where: short stacking energy: -331.899 Base-Backbone interact. energy: 1.080 local terms energy: -362.925673 where: bonds (distance) C4'-P energy: -79.643 bonds (distance) P-C4' energy: -81.333 flat angles C4'-P-C4' energy: -67.157 flat angles P-C4'-P energy: -53.655 tors. eta vs tors. theta energy: -81.138 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1028.165966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.165966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.694787 (E_RNA) where: Base-Base interactions energy: -682.218 where: short stacking energy: -280.597 Base-Backbone interact. energy: -0.159 local terms energy: -364.317673 where: bonds (distance) C4'-P energy: -80.915 bonds (distance) P-C4' energy: -88.688 flat angles C4'-P-C4' energy: -70.676 flat angles P-C4'-P energy: -60.652 tors. eta vs tors. theta energy: -63.386 Dist. restrs. and SS energy: 18.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -982.746625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.746625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.517774 (E_RNA) where: Base-Base interactions energy: -676.043 where: short stacking energy: -274.846 Base-Backbone interact. energy: 0.709 local terms energy: -322.184056 where: bonds (distance) C4'-P energy: -59.076 bonds (distance) P-C4' energy: -70.553 flat angles C4'-P-C4' energy: -71.041 flat angles P-C4'-P energy: -63.234 tors. eta vs tors. theta energy: -58.281 Dist. restrs. and SS energy: 14.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1654.847601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.847601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.814875 (E_RNA) where: Base-Base interactions energy: -1166.256 where: short stacking energy: -449.579 Base-Backbone interact. energy: -2.523 local terms energy: -489.035914 where: bonds (distance) C4'-P energy: -96.079 bonds (distance) P-C4' energy: -93.913 flat angles C4'-P-C4' energy: -103.413 flat angles P-C4'-P energy: -72.434 tors. eta vs tors. theta energy: -123.197 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1646.561637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.561637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.345490 (E_RNA) where: Base-Base interactions energy: -1195.558 where: short stacking energy: -427.960 Base-Backbone interact. energy: 0.088 local terms energy: -455.875453 where: bonds (distance) C4'-P energy: -93.918 bonds (distance) P-C4' energy: -83.622 flat angles C4'-P-C4' energy: -96.693 flat angles P-C4'-P energy: -71.769 tors. eta vs tors. theta energy: -109.873 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1556.597327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.597327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.079133 (E_RNA) where: Base-Base interactions energy: -1116.061 where: short stacking energy: -426.343 Base-Backbone interact. energy: -1.659 local terms energy: -439.359045 where: bonds (distance) C4'-P energy: -71.737 bonds (distance) P-C4' energy: -86.799 flat angles C4'-P-C4' energy: -100.364 flat angles P-C4'-P energy: -57.584 tors. eta vs tors. theta energy: -122.876 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: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1406.924219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.924219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.891947 (E_RNA) where: Base-Base interactions energy: -996.792 where: short stacking energy: -394.159 Base-Backbone interact. energy: -1.430 local terms energy: -409.670068 where: bonds (distance) C4'-P energy: -73.439 bonds (distance) P-C4' energy: -98.150 flat angles C4'-P-C4' energy: -87.650 flat angles P-C4'-P energy: -50.646 tors. eta vs tors. theta energy: -99.784 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: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1364.833460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.833460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.838255 (E_RNA) where: Base-Base interactions energy: -944.916 where: short stacking energy: -369.922 Base-Backbone interact. energy: -0.887 local terms energy: -420.035415 where: bonds (distance) C4'-P energy: -78.990 bonds (distance) P-C4' energy: -94.204 flat angles C4'-P-C4' energy: -96.720 flat angles P-C4'-P energy: -57.839 tors. eta vs tors. theta energy: -92.283 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1369.973684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.973684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.137623 (E_RNA) where: Base-Base interactions energy: -967.774 where: short stacking energy: -405.871 Base-Backbone interact. energy: -1.558 local terms energy: -405.805249 where: bonds (distance) C4'-P energy: -83.565 bonds (distance) P-C4' energy: -83.061 flat angles C4'-P-C4' energy: -100.912 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -106.637 Dist. restrs. and SS energy: 5.164 (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: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1212.818559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.818559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.126668 (E_RNA) where: Base-Base interactions energy: -853.362 where: short stacking energy: -322.543 Base-Backbone interact. energy: 3.627 local terms energy: -367.391448 where: bonds (distance) C4'-P energy: -81.716 bonds (distance) P-C4' energy: -76.831 flat angles C4'-P-C4' energy: -79.948 flat angles P-C4'-P energy: -57.718 tors. eta vs tors. theta energy: -71.179 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1194.085469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.085469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.290674 (E_RNA) where: Base-Base interactions energy: -841.072 where: short stacking energy: -324.043 Base-Backbone interact. energy: -2.559 local terms energy: -353.659304 where: bonds (distance) C4'-P energy: -73.676 bonds (distance) P-C4' energy: -78.595 flat angles C4'-P-C4' energy: -79.449 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -80.336 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1034.698301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.698301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.028280 (E_RNA) where: Base-Base interactions energy: -721.184 where: short stacking energy: -292.020 Base-Backbone interact. energy: -1.079 local terms energy: -325.765450 where: bonds (distance) C4'-P energy: -74.840 bonds (distance) P-C4' energy: -76.023 flat angles C4'-P-C4' energy: -73.728 flat angles P-C4'-P energy: -43.288 tors. eta vs tors. theta energy: -57.886 Dist. restrs. and SS energy: 13.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1018.531209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.531209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.046074 (E_RNA) where: Base-Base interactions energy: -736.431 where: short stacking energy: -280.419 Base-Backbone interact. energy: -2.689 local terms energy: -283.926017 where: bonds (distance) C4'-P energy: -59.084 bonds (distance) P-C4' energy: -55.352 flat angles C4'-P-C4' energy: -86.346 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1643.314252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.314252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.076973 (E_RNA) where: Base-Base interactions energy: -1157.718 where: short stacking energy: -455.209 Base-Backbone interact. energy: 2.526 local terms energy: -489.885826 where: bonds (distance) C4'-P energy: -93.298 bonds (distance) P-C4' energy: -89.612 flat angles C4'-P-C4' energy: -103.651 flat angles P-C4'-P energy: -65.898 tors. eta vs tors. theta energy: -137.427 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1627.957767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.957767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.728889 (E_RNA) where: Base-Base interactions energy: -1176.400 where: short stacking energy: -446.803 Base-Backbone interact. energy: -2.663 local terms energy: -452.666702 where: bonds (distance) C4'-P energy: -84.837 bonds (distance) P-C4' energy: -87.542 flat angles C4'-P-C4' energy: -95.862 flat angles P-C4'-P energy: -63.142 tors. eta vs tors. theta energy: -121.283 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1565.070793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.070793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.843553 (E_RNA) where: Base-Base interactions energy: -1119.581 where: short stacking energy: -444.689 Base-Backbone interact. energy: -3.290 local terms energy: -442.973050 where: bonds (distance) C4'-P energy: -92.631 bonds (distance) P-C4' energy: -81.736 flat angles C4'-P-C4' energy: -91.334 flat angles P-C4'-P energy: -55.728 tors. eta vs tors. theta energy: -121.544 Dist. restrs. and SS energy: 0.773 (S_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: 336 Temperature: 1.050000 Total energy: -1432.892389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.892389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.306185 (E_RNA) where: Base-Base interactions energy: -1018.859 where: short stacking energy: -383.763 Base-Backbone interact. energy: -1.731 local terms energy: -413.716029 where: bonds (distance) C4'-P energy: -78.663 bonds (distance) P-C4' energy: -71.478 flat angles C4'-P-C4' energy: -95.462 flat angles P-C4'-P energy: -62.799 tors. eta vs tors. theta energy: -105.314 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: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1355.692696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.692696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.552181 (E_RNA) where: Base-Base interactions energy: -961.497 where: short stacking energy: -373.182 Base-Backbone interact. energy: 0.199 local terms energy: -395.254311 where: bonds (distance) C4'-P energy: -70.920 bonds (distance) P-C4' energy: -100.967 flat angles C4'-P-C4' energy: -89.372 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -92.451 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1362.745502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.745502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.068730 (E_RNA) where: Base-Base interactions energy: -971.667 where: short stacking energy: -399.885 Base-Backbone interact. energy: -3.734 local terms energy: -391.668095 where: bonds (distance) C4'-P energy: -71.926 bonds (distance) P-C4' energy: -78.698 flat angles C4'-P-C4' energy: -88.710 flat angles P-C4'-P energy: -50.840 tors. eta vs tors. theta energy: -101.494 Dist. restrs. and SS energy: 4.323 (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: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1251.397035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.397035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.061748 (E_RNA) where: Base-Base interactions energy: -879.890 where: short stacking energy: -343.073 Base-Backbone interact. energy: 3.775 local terms energy: -378.946674 where: bonds (distance) C4'-P energy: -80.005 bonds (distance) P-C4' energy: -79.881 flat angles C4'-P-C4' energy: -65.299 flat angles P-C4'-P energy: -55.253 tors. eta vs tors. theta energy: -98.509 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: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1190.027302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.027302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.228919 (E_RNA) where: Base-Base interactions energy: -848.074 where: short stacking energy: -336.411 Base-Backbone interact. energy: 2.148 local terms energy: -351.302943 where: bonds (distance) C4'-P energy: -75.710 bonds (distance) P-C4' energy: -69.087 flat angles C4'-P-C4' energy: -77.620 flat angles P-C4'-P energy: -51.041 tors. eta vs tors. theta energy: -77.844 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1092.485000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.485000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.870300 (E_RNA) where: Base-Base interactions energy: -748.830 where: short stacking energy: -299.364 Base-Backbone interact. energy: 7.316 local terms energy: -354.356356 where: bonds (distance) C4'-P energy: -79.389 bonds (distance) P-C4' energy: -78.232 flat angles C4'-P-C4' energy: -81.982 flat angles P-C4'-P energy: -55.702 tors. eta vs tors. theta energy: -59.051 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1031.398364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.398364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.002937 (E_RNA) where: Base-Base interactions energy: -722.460 where: short stacking energy: -299.062 Base-Backbone interact. energy: 0.066 local terms energy: -322.609091 where: bonds (distance) C4'-P energy: -60.016 bonds (distance) P-C4' energy: -73.657 flat angles C4'-P-C4' energy: -83.146 flat angles P-C4'-P energy: -45.622 tors. eta vs tors. theta energy: -60.169 Dist. restrs. and SS energy: 13.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1658.746740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.746740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.351463 (E_RNA) where: Base-Base interactions energy: -1183.239 where: short stacking energy: -460.795 Base-Backbone interact. energy: 1.880 local terms energy: -480.993317 where: bonds (distance) C4'-P energy: -90.374 bonds (distance) P-C4' energy: -88.097 flat angles C4'-P-C4' energy: -105.469 flat angles P-C4'-P energy: -70.663 tors. eta vs tors. theta energy: -126.392 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: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1616.713999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.713999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.196497 (E_RNA) where: Base-Base interactions energy: -1145.491 where: short stacking energy: -433.417 Base-Backbone interact. energy: -2.390 local terms energy: -475.315457 where: bonds (distance) C4'-P energy: -89.376 bonds (distance) P-C4' energy: -96.795 flat angles C4'-P-C4' energy: -97.257 flat angles P-C4'-P energy: -63.728 tors. eta vs tors. theta energy: -128.159 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: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1545.461459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.461459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.837097 (E_RNA) where: Base-Base interactions energy: -1115.003 where: short stacking energy: -430.137 Base-Backbone interact. energy: 0.752 local terms energy: -432.585737 where: bonds (distance) C4'-P energy: -68.435 bonds (distance) P-C4' energy: -93.772 flat angles C4'-P-C4' energy: -91.188 flat angles P-C4'-P energy: -54.848 tors. eta vs tors. theta energy: -124.342 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1426.653561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.653561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.589623 (E_RNA) where: Base-Base interactions energy: -1021.325 where: short stacking energy: -399.705 Base-Backbone interact. energy: -5.095 local terms energy: -401.169430 where: bonds (distance) C4'-P energy: -86.342 bonds (distance) P-C4' energy: -78.686 flat angles C4'-P-C4' energy: -97.968 flat angles P-C4'-P energy: -47.826 tors. eta vs tors. theta energy: -90.347 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1359.795071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.795071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.396643 (E_RNA) where: Base-Base interactions energy: -941.700 where: short stacking energy: -366.984 Base-Backbone interact. energy: -0.910 local terms energy: -418.786629 where: bonds (distance) C4'-P energy: -77.723 bonds (distance) P-C4' energy: -91.585 flat angles C4'-P-C4' energy: -79.647 flat angles P-C4'-P energy: -66.105 tors. eta vs tors. theta energy: -103.727 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: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1294.852728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.852728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.025344 (E_RNA) where: Base-Base interactions energy: -890.064 where: short stacking energy: -356.898 Base-Backbone interact. energy: -2.161 local terms energy: -407.799881 where: bonds (distance) C4'-P energy: -80.392 bonds (distance) P-C4' energy: -85.727 flat angles C4'-P-C4' energy: -85.394 flat angles P-C4'-P energy: -64.996 tors. eta vs tors. theta energy: -91.291 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1237.270105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.270105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.549766 (E_RNA) where: Base-Base interactions energy: -860.431 where: short stacking energy: -350.000 Base-Backbone interact. energy: 0.509 local terms energy: -380.628169 where: bonds (distance) C4'-P energy: -91.686 bonds (distance) P-C4' energy: -87.753 flat angles C4'-P-C4' energy: -78.473 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -90.767 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1201.656436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.656436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.388325 (E_RNA) where: Base-Base interactions energy: -854.146 where: short stacking energy: -344.262 Base-Backbone interact. energy: 0.970 local terms energy: -356.212106 where: bonds (distance) C4'-P energy: -63.809 bonds (distance) P-C4' energy: -77.468 flat angles C4'-P-C4' energy: -86.814 flat angles P-C4'-P energy: -52.431 tors. eta vs tors. theta energy: -75.690 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1084.296975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.296975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.676686 (E_RNA) where: Base-Base interactions energy: -757.051 where: short stacking energy: -301.459 Base-Backbone interact. energy: -2.149 local terms energy: -335.476750 where: bonds (distance) C4'-P energy: -70.354 bonds (distance) P-C4' energy: -77.884 flat angles C4'-P-C4' energy: -81.343 flat angles P-C4'-P energy: -45.330 tors. eta vs tors. theta energy: -60.566 Dist. restrs. and SS energy: 10.380 (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: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -998.873644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.873644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.308314 (E_RNA) where: Base-Base interactions energy: -706.864 where: short stacking energy: -270.320 Base-Backbone interact. energy: 0.095 local terms energy: -301.539562 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -73.672 flat angles C4'-P-C4' energy: -71.727 flat angles P-C4'-P energy: -52.011 tors. eta vs tors. theta energy: -64.388 Dist. restrs. and SS energy: 9.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1665.439475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.439475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.616807 (E_RNA) where: Base-Base interactions energy: -1174.423 where: short stacking energy: -440.497 Base-Backbone interact. energy: -1.816 local terms energy: -492.378130 where: bonds (distance) C4'-P energy: -92.473 bonds (distance) P-C4' energy: -96.964 flat angles C4'-P-C4' energy: -105.069 flat angles P-C4'-P energy: -67.103 tors. eta vs tors. theta energy: -130.770 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1600.205146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.205146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.274750 (E_RNA) where: Base-Base interactions energy: -1123.864 where: short stacking energy: -420.957 Base-Backbone interact. energy: -0.001 local terms energy: -481.409618 where: bonds (distance) C4'-P energy: -87.640 bonds (distance) P-C4' energy: -97.699 flat angles C4'-P-C4' energy: -104.186 flat angles P-C4'-P energy: -74.381 tors. eta vs tors. theta energy: -117.503 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1546.388089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.388089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.245537 (E_RNA) where: Base-Base interactions energy: -1115.499 where: short stacking energy: -426.416 Base-Backbone interact. energy: -3.012 local terms energy: -429.734597 where: bonds (distance) C4'-P energy: -68.513 bonds (distance) P-C4' energy: -77.246 flat angles C4'-P-C4' energy: -99.207 flat angles P-C4'-P energy: -68.516 tors. eta vs tors. theta energy: -116.253 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: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1420.446506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.446506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.946810 (E_RNA) where: Base-Base interactions energy: -1019.091 where: short stacking energy: -375.156 Base-Backbone interact. energy: 1.547 local terms energy: -405.402931 where: bonds (distance) C4'-P energy: -82.173 bonds (distance) P-C4' energy: -83.159 flat angles C4'-P-C4' energy: -80.978 flat angles P-C4'-P energy: -59.652 tors. eta vs tors. theta energy: -99.440 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1375.656691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.656691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.140101 (E_RNA) where: Base-Base interactions energy: -959.918 where: short stacking energy: -403.137 Base-Backbone interact. energy: -2.625 local terms energy: -414.597144 where: bonds (distance) C4'-P energy: -73.871 bonds (distance) P-C4' energy: -86.488 flat angles C4'-P-C4' energy: -96.931 flat angles P-C4'-P energy: -61.255 tors. eta vs tors. theta energy: -96.052 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1329.144486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.144486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.815238 (E_RNA) where: Base-Base interactions energy: -945.006 where: short stacking energy: -364.134 Base-Backbone interact. energy: 1.001 local terms energy: -390.810313 where: bonds (distance) C4'-P energy: -68.172 bonds (distance) P-C4' energy: -81.683 flat angles C4'-P-C4' energy: -78.881 flat angles P-C4'-P energy: -66.332 tors. eta vs tors. theta energy: -95.742 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1247.104272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.104272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.071349 (E_RNA) where: Base-Base interactions energy: -859.012 where: short stacking energy: -339.722 Base-Backbone interact. energy: -0.044 local terms energy: -391.014963 where: bonds (distance) C4'-P energy: -85.881 bonds (distance) P-C4' energy: -78.542 flat angles C4'-P-C4' energy: -88.249 flat angles P-C4'-P energy: -56.092 tors. eta vs tors. theta energy: -82.250 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1228.812843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.812843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.592052 (E_RNA) where: Base-Base interactions energy: -868.004 where: short stacking energy: -332.956 Base-Backbone interact. energy: -1.923 local terms energy: -365.664321 where: bonds (distance) C4'-P energy: -58.489 bonds (distance) P-C4' energy: -80.346 flat angles C4'-P-C4' energy: -93.367 flat angles P-C4'-P energy: -54.930 tors. eta vs tors. theta energy: -78.533 Dist. restrs. and SS energy: 6.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1072.877326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.877326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.511749 (E_RNA) where: Base-Base interactions energy: -749.154 where: short stacking energy: -304.783 Base-Backbone interact. energy: 2.162 local terms energy: -339.520248 where: bonds (distance) C4'-P energy: -66.531 bonds (distance) P-C4' energy: -72.544 flat angles C4'-P-C4' energy: -82.962 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -80.175 Dist. restrs. and SS energy: 13.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -978.110358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.110358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.059065 (E_RNA) where: Base-Base interactions energy: -685.272 where: short stacking energy: -268.543 Base-Backbone interact. energy: 0.602 local terms energy: -310.389284 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -76.320 flat angles C4'-P-C4' energy: -62.487 flat angles P-C4'-P energy: -51.553 tors. eta vs tors. theta energy: -63.659 Dist. restrs. and SS energy: 16.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1648.879256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.879256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.572825 (E_RNA) where: Base-Base interactions energy: -1180.829 where: short stacking energy: -436.471 Base-Backbone interact. energy: -1.429 local terms energy: -470.315042 where: bonds (distance) C4'-P energy: -85.358 bonds (distance) P-C4' energy: -93.705 flat angles C4'-P-C4' energy: -103.923 flat angles P-C4'-P energy: -64.178 tors. eta vs tors. theta energy: -123.151 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1624.249618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.249618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.841517 (E_RNA) where: Base-Base interactions energy: -1188.506 where: short stacking energy: -446.637 Base-Backbone interact. energy: 2.084 local terms energy: -442.419091 where: bonds (distance) C4'-P energy: -73.624 bonds (distance) P-C4' energy: -79.989 flat angles C4'-P-C4' energy: -98.671 flat angles P-C4'-P energy: -68.160 tors. eta vs tors. theta energy: -121.975 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1562.502350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.502350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.077754 (E_RNA) where: Base-Base interactions energy: -1103.344 where: short stacking energy: -417.344 Base-Backbone interact. energy: -3.150 local terms energy: -456.583796 where: bonds (distance) C4'-P energy: -85.783 bonds (distance) P-C4' energy: -97.398 flat angles C4'-P-C4' energy: -99.687 flat angles P-C4'-P energy: -67.382 tors. eta vs tors. theta energy: -106.334 Dist. restrs. and SS energy: 0.575 (S_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: 339 Temperature: 1.050000 Total energy: -1422.284246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.284246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.070301 (E_RNA) where: Base-Base interactions energy: -989.104 where: short stacking energy: -396.981 Base-Backbone interact. energy: 0.584 local terms energy: -434.550384 where: bonds (distance) C4'-P energy: -97.082 bonds (distance) P-C4' energy: -88.775 flat angles C4'-P-C4' energy: -87.614 flat angles P-C4'-P energy: -61.023 tors. eta vs tors. theta energy: -100.056 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1372.948139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.948139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.183861 (E_RNA) where: Base-Base interactions energy: -959.610 where: short stacking energy: -381.059 Base-Backbone interact. energy: 1.709 local terms energy: -416.282870 where: bonds (distance) C4'-P energy: -84.663 bonds (distance) P-C4' energy: -88.311 flat angles C4'-P-C4' energy: -93.521 flat angles P-C4'-P energy: -59.070 tors. eta vs tors. theta energy: -90.717 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1280.041536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.041536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.048328 (E_RNA) where: Base-Base interactions energy: -894.162 where: short stacking energy: -347.304 Base-Backbone interact. energy: -1.821 local terms energy: -387.065907 where: bonds (distance) C4'-P energy: -72.090 bonds (distance) P-C4' energy: -93.454 flat angles C4'-P-C4' energy: -80.399 flat angles P-C4'-P energy: -54.004 tors. eta vs tors. theta energy: -87.120 Dist. restrs. and SS energy: 3.007 (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: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1215.594912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.594912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.133565 (E_RNA) where: Base-Base interactions energy: -849.621 where: short stacking energy: -342.201 Base-Backbone interact. energy: -1.260 local terms energy: -367.253344 where: bonds (distance) C4'-P energy: -70.994 bonds (distance) P-C4' energy: -65.269 flat angles C4'-P-C4' energy: -92.463 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -89.204 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1269.707436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.707436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.825811 (E_RNA) where: Base-Base interactions energy: -892.934 where: short stacking energy: -329.506 Base-Backbone interact. energy: -2.534 local terms energy: -378.357939 where: bonds (distance) C4'-P energy: -79.817 bonds (distance) P-C4' energy: -75.440 flat angles C4'-P-C4' energy: -81.954 flat angles P-C4'-P energy: -64.974 tors. eta vs tors. theta energy: -76.172 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1083.316543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.316543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.803524 (E_RNA) where: Base-Base interactions energy: -758.200 where: short stacking energy: -299.056 Base-Backbone interact. energy: -0.631 local terms energy: -331.972804 where: bonds (distance) C4'-P energy: -63.959 bonds (distance) P-C4' energy: -72.188 flat angles C4'-P-C4' energy: -77.695 flat angles P-C4'-P energy: -52.245 tors. eta vs tors. theta energy: -65.886 Dist. restrs. and SS energy: 7.487 (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: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1001.558557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.558557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.029948 (E_RNA) where: Base-Base interactions energy: -662.962 where: short stacking energy: -254.434 Base-Backbone interact. energy: -3.627 local terms energy: -343.441173 where: bonds (distance) C4'-P energy: -87.383 bonds (distance) P-C4' energy: -69.871 flat angles C4'-P-C4' energy: -75.959 flat angles P-C4'-P energy: -51.876 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1650.942994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.942994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.218196 (E_RNA) where: Base-Base interactions energy: -1182.285 where: short stacking energy: -447.278 Base-Backbone interact. energy: -0.962 local terms energy: -471.971417 where: bonds (distance) C4'-P energy: -91.146 bonds (distance) P-C4' energy: -89.472 flat angles C4'-P-C4' energy: -98.652 flat angles P-C4'-P energy: -65.236 tors. eta vs tors. theta energy: -127.465 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1618.852808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.852808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.776797 (E_RNA) where: Base-Base interactions energy: -1151.432 where: short stacking energy: -458.856 Base-Backbone interact. energy: -0.297 local terms energy: -472.048012 where: bonds (distance) C4'-P energy: -84.456 bonds (distance) P-C4' energy: -95.256 flat angles C4'-P-C4' energy: -108.142 flat angles P-C4'-P energy: -67.102 tors. eta vs tors. theta energy: -117.092 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1528.988242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.988242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.264507 (E_RNA) where: Base-Base interactions energy: -1081.065 where: short stacking energy: -426.336 Base-Backbone interact. energy: -3.924 local terms energy: -446.275276 where: bonds (distance) C4'-P energy: -88.907 bonds (distance) P-C4' energy: -78.185 flat angles C4'-P-C4' energy: -95.972 flat angles P-C4'-P energy: -66.863 tors. eta vs tors. theta energy: -116.347 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1397.869788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.869788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.854816 (E_RNA) where: Base-Base interactions energy: -964.300 where: short stacking energy: -376.066 Base-Backbone interact. energy: 0.470 local terms energy: -435.024245 where: bonds (distance) C4'-P energy: -81.703 bonds (distance) P-C4' energy: -95.522 flat angles C4'-P-C4' energy: -94.321 flat angles P-C4'-P energy: -61.292 tors. eta vs tors. theta energy: -102.187 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1393.695674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.695674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.413239 (E_RNA) where: Base-Base interactions energy: -978.139 where: short stacking energy: -377.883 Base-Backbone interact. energy: -1.116 local terms energy: -415.157782 where: bonds (distance) C4'-P energy: -71.152 bonds (distance) P-C4' energy: -85.680 flat angles C4'-P-C4' energy: -94.422 flat angles P-C4'-P energy: -59.178 tors. eta vs tors. theta energy: -104.725 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1267.218028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.218028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.557643 (E_RNA) where: Base-Base interactions energy: -881.727 where: short stacking energy: -361.311 Base-Backbone interact. energy: 2.080 local terms energy: -394.910698 where: bonds (distance) C4'-P energy: -74.402 bonds (distance) P-C4' energy: -83.979 flat angles C4'-P-C4' energy: -93.660 flat angles P-C4'-P energy: -58.305 tors. eta vs tors. theta energy: -84.564 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1230.043973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.043973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.945213 (E_RNA) where: Base-Base interactions energy: -872.757 where: short stacking energy: -356.034 Base-Backbone interact. energy: -0.787 local terms energy: -370.401151 where: bonds (distance) C4'-P energy: -74.262 bonds (distance) P-C4' energy: -81.118 flat angles C4'-P-C4' energy: -76.198 flat angles P-C4'-P energy: -48.857 tors. eta vs tors. theta energy: -89.967 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: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1187.812386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.812386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.731135 (E_RNA) where: Base-Base interactions energy: -867.943 where: short stacking energy: -348.525 Base-Backbone interact. energy: -3.959 local terms energy: -319.829467 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -67.813 flat angles C4'-P-C4' energy: -78.971 flat angles P-C4'-P energy: -52.839 tors. eta vs tors. theta energy: -74.713 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1102.017774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.017774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.973627 (E_RNA) where: Base-Base interactions energy: -751.908 where: short stacking energy: -300.948 Base-Backbone interact. energy: -0.188 local terms energy: -357.877309 where: bonds (distance) C4'-P energy: -75.564 bonds (distance) P-C4' energy: -87.845 flat angles C4'-P-C4' energy: -81.908 flat angles P-C4'-P energy: -53.056 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: 7.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -967.068942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.068942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.884663 (E_RNA) where: Base-Base interactions energy: -691.052 where: short stacking energy: -277.155 Base-Backbone interact. energy: -0.932 local terms energy: -292.900035 where: bonds (distance) C4'-P energy: -64.801 bonds (distance) P-C4' energy: -66.491 flat angles C4'-P-C4' energy: -68.966 flat angles P-C4'-P energy: -41.465 tors. eta vs tors. theta energy: -51.176 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: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1654.645144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.645144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.258992 (E_RNA) where: Base-Base interactions energy: -1179.976 where: short stacking energy: -457.701 Base-Backbone interact. energy: -2.536 local terms energy: -477.747321 where: bonds (distance) C4'-P energy: -88.060 bonds (distance) P-C4' energy: -91.408 flat angles C4'-P-C4' energy: -102.497 flat angles P-C4'-P energy: -70.565 tors. eta vs tors. theta energy: -125.217 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: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1631.865569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.865569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.213695 (E_RNA) where: Base-Base interactions energy: -1175.018 where: short stacking energy: -455.670 Base-Backbone interact. energy: 1.364 local terms energy: -463.559926 where: bonds (distance) C4'-P energy: -70.055 bonds (distance) P-C4' energy: -90.861 flat angles C4'-P-C4' energy: -107.052 flat angles P-C4'-P energy: -74.401 tors. eta vs tors. theta energy: -121.192 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1534.695001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.695001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.443923 (E_RNA) where: Base-Base interactions energy: -1075.775 where: short stacking energy: -406.665 Base-Backbone interact. energy: -1.581 local terms energy: -458.087054 where: bonds (distance) C4'-P energy: -91.338 bonds (distance) P-C4' energy: -87.195 flat angles C4'-P-C4' energy: -99.207 flat angles P-C4'-P energy: -68.881 tors. eta vs tors. theta energy: -111.466 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1465.277236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.277236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.095283 (E_RNA) where: Base-Base interactions energy: -1018.664 where: short stacking energy: -402.192 Base-Backbone interact. energy: 0.597 local terms energy: -449.028599 where: bonds (distance) C4'-P energy: -82.553 bonds (distance) P-C4' energy: -103.853 flat angles C4'-P-C4' energy: -96.555 flat angles P-C4'-P energy: -62.032 tors. eta vs tors. theta energy: -104.035 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: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1375.729904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.729904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.018310 (E_RNA) where: Base-Base interactions energy: -977.202 where: short stacking energy: -388.591 Base-Backbone interact. energy: -2.506 local terms energy: -397.310624 where: bonds (distance) C4'-P energy: -72.357 bonds (distance) P-C4' energy: -77.540 flat angles C4'-P-C4' energy: -91.258 flat angles P-C4'-P energy: -63.955 tors. eta vs tors. theta energy: -92.201 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1269.870240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.870240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.504067 (E_RNA) where: Base-Base interactions energy: -886.281 where: short stacking energy: -362.128 Base-Backbone interact. energy: -0.086 local terms energy: -389.136994 where: bonds (distance) C4'-P energy: -76.552 bonds (distance) P-C4' energy: -75.909 flat angles C4'-P-C4' energy: -89.075 flat angles P-C4'-P energy: -47.236 tors. eta vs tors. theta energy: -100.366 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1228.867158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.867158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.957454 (E_RNA) where: Base-Base interactions energy: -869.694 where: short stacking energy: -356.094 Base-Backbone interact. energy: -1.817 local terms energy: -371.446203 where: bonds (distance) C4'-P energy: -71.103 bonds (distance) P-C4' energy: -76.077 flat angles C4'-P-C4' energy: -80.125 flat angles P-C4'-P energy: -48.049 tors. eta vs tors. theta energy: -96.093 Dist. restrs. and SS energy: 14.090 (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: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1208.330151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.330151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.148948 (E_RNA) where: Base-Base interactions energy: -857.408 where: short stacking energy: -344.063 Base-Backbone interact. energy: 2.347 local terms energy: -357.087993 where: bonds (distance) C4'-P energy: -67.392 bonds (distance) P-C4' energy: -91.520 flat angles C4'-P-C4' energy: -68.163 flat angles P-C4'-P energy: -48.832 tors. eta vs tors. theta energy: -81.180 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1062.640488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.640488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.631175 (E_RNA) where: Base-Base interactions energy: -745.760 where: short stacking energy: -318.539 Base-Backbone interact. energy: 3.107 local terms energy: -334.978612 where: bonds (distance) C4'-P energy: -66.593 bonds (distance) P-C4' energy: -71.627 flat angles C4'-P-C4' energy: -85.157 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -71.583 Dist. restrs. and SS energy: 14.991 (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: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -971.725191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.725191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.799962 (E_RNA) where: Base-Base interactions energy: -697.520 where: short stacking energy: -263.145 Base-Backbone interact. energy: 0.114 local terms energy: -287.394489 where: bonds (distance) C4'-P energy: -58.367 bonds (distance) P-C4' energy: -68.312 flat angles C4'-P-C4' energy: -67.684 flat angles P-C4'-P energy: -50.351 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 13.075 (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: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1640.686403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.686403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.802789 (E_RNA) where: Base-Base interactions energy: -1188.695 where: short stacking energy: -441.172 Base-Backbone interact. energy: 3.299 local terms energy: -459.406963 where: bonds (distance) C4'-P energy: -79.091 bonds (distance) P-C4' energy: -92.024 flat angles C4'-P-C4' energy: -97.999 flat angles P-C4'-P energy: -71.207 tors. eta vs tors. theta energy: -119.085 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1623.036268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.036268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.630391 (E_RNA) where: Base-Base interactions energy: -1142.949 where: short stacking energy: -433.334 Base-Backbone interact. energy: -1.879 local terms energy: -481.802216 where: bonds (distance) C4'-P energy: -97.731 bonds (distance) P-C4' energy: -96.335 flat angles C4'-P-C4' energy: -92.415 flat angles P-C4'-P energy: -65.642 tors. eta vs tors. theta energy: -129.679 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1493.447618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.447618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.887236 (E_RNA) where: Base-Base interactions energy: -1071.000 where: short stacking energy: -411.786 Base-Backbone interact. energy: -2.270 local terms energy: -420.617004 where: bonds (distance) C4'-P energy: -81.263 bonds (distance) P-C4' energy: -83.233 flat angles C4'-P-C4' energy: -93.920 flat angles P-C4'-P energy: -54.628 tors. eta vs tors. theta energy: -107.573 Dist. restrs. and SS energy: 0.440 (S_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: 342 Temperature: 1.050000 Total energy: -1452.220904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.220904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.221250 (E_RNA) where: Base-Base interactions energy: -1044.037 where: short stacking energy: -413.042 Base-Backbone interact. energy: -0.715 local terms energy: -408.468932 where: bonds (distance) C4'-P energy: -66.671 bonds (distance) P-C4' energy: -81.879 flat angles C4'-P-C4' energy: -100.595 flat angles P-C4'-P energy: -53.617 tors. eta vs tors. theta energy: -105.707 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1360.381134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.381134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.210833 (E_RNA) where: Base-Base interactions energy: -944.924 where: short stacking energy: -361.317 Base-Backbone interact. energy: -0.629 local terms energy: -415.658604 where: bonds (distance) C4'-P energy: -78.533 bonds (distance) P-C4' energy: -86.704 flat angles C4'-P-C4' energy: -94.711 flat angles P-C4'-P energy: -60.488 tors. eta vs tors. theta energy: -95.222 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1298.581106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.581106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.585591 (E_RNA) where: Base-Base interactions energy: -914.738 where: short stacking energy: -378.497 Base-Backbone interact. energy: -0.192 local terms energy: -392.656309 where: bonds (distance) C4'-P energy: -59.336 bonds (distance) P-C4' energy: -96.387 flat angles C4'-P-C4' energy: -81.296 flat angles P-C4'-P energy: -62.955 tors. eta vs tors. theta energy: -92.683 Dist. restrs. and SS energy: 9.004 (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: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1246.978497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.978497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.646501 (E_RNA) where: Base-Base interactions energy: -848.988 where: short stacking energy: -319.858 Base-Backbone interact. energy: -3.253 local terms energy: -400.405162 where: bonds (distance) C4'-P energy: -74.801 bonds (distance) P-C4' energy: -89.699 flat angles C4'-P-C4' energy: -95.735 flat angles P-C4'-P energy: -64.642 tors. eta vs tors. theta energy: -75.528 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1151.067363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.067363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.150163 (E_RNA) where: Base-Base interactions energy: -808.838 where: short stacking energy: -322.568 Base-Backbone interact. energy: -2.014 local terms energy: -358.298181 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -91.714 flat angles C4'-P-C4' energy: -87.347 flat angles P-C4'-P energy: -48.080 tors. eta vs tors. theta energy: -77.086 Dist. restrs. and SS energy: 18.083 (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: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1068.983845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.983845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.971983 (E_RNA) where: Base-Base interactions energy: -733.530 where: short stacking energy: -286.935 Base-Backbone interact. energy: -0.094 local terms energy: -342.347349 where: bonds (distance) C4'-P energy: -82.979 bonds (distance) P-C4' energy: -78.646 flat angles C4'-P-C4' energy: -71.041 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -68.110 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1002.227311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.227311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.316646 (E_RNA) where: Base-Base interactions energy: -695.262 where: short stacking energy: -259.819 Base-Backbone interact. energy: -0.723 local terms energy: -315.331692 where: bonds (distance) C4'-P energy: -61.331 bonds (distance) P-C4' energy: -83.513 flat angles C4'-P-C4' energy: -66.215 flat angles P-C4'-P energy: -44.609 tors. eta vs tors. theta energy: -59.665 Dist. restrs. and SS energy: 9.089 (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: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1655.369475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.369475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.712251 (E_RNA) where: Base-Base interactions energy: -1178.161 where: short stacking energy: -440.689 Base-Backbone interact. energy: -4.394 local terms energy: -477.157731 where: bonds (distance) C4'-P energy: -95.017 bonds (distance) P-C4' energy: -83.747 flat angles C4'-P-C4' energy: -115.375 flat angles P-C4'-P energy: -58.295 tors. eta vs tors. theta energy: -124.725 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1608.868570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.868570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.795840 (E_RNA) where: Base-Base interactions energy: -1136.673 where: short stacking energy: -459.122 Base-Backbone interact. energy: 0.137 local terms energy: -476.260712 where: bonds (distance) C4'-P energy: -89.503 bonds (distance) P-C4' energy: -95.719 flat angles C4'-P-C4' energy: -101.070 flat angles P-C4'-P energy: -59.448 tors. eta vs tors. theta energy: -130.520 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1522.246317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.246317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.253417 (E_RNA) where: Base-Base interactions energy: -1092.193 where: short stacking energy: -419.277 Base-Backbone interact. energy: -1.142 local terms energy: -429.918170 where: bonds (distance) C4'-P energy: -70.417 bonds (distance) P-C4' energy: -81.501 flat angles C4'-P-C4' energy: -103.565 flat angles P-C4'-P energy: -66.697 tors. eta vs tors. theta energy: -107.739 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1436.956848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.956848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.412318 (E_RNA) where: Base-Base interactions energy: -1004.082 where: short stacking energy: -382.127 Base-Backbone interact. energy: -3.689 local terms energy: -430.641622 where: bonds (distance) C4'-P energy: -79.120 bonds (distance) P-C4' energy: -87.512 flat angles C4'-P-C4' energy: -95.201 flat angles P-C4'-P energy: -61.167 tors. eta vs tors. theta energy: -107.641 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1385.435834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.435834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.457976 (E_RNA) where: Base-Base interactions energy: -984.154 where: short stacking energy: -390.823 Base-Backbone interact. energy: 3.132 local terms energy: -407.435907 where: bonds (distance) C4'-P energy: -83.541 bonds (distance) P-C4' energy: -86.626 flat angles C4'-P-C4' energy: -87.432 flat angles P-C4'-P energy: -64.941 tors. eta vs tors. theta energy: -84.897 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: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1246.740601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.740601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.566898 (E_RNA) where: Base-Base interactions energy: -864.667 where: short stacking energy: -341.865 Base-Backbone interact. energy: -1.117 local terms energy: -390.783369 where: bonds (distance) C4'-P energy: -73.490 bonds (distance) P-C4' energy: -82.329 flat angles C4'-P-C4' energy: -96.104 flat angles P-C4'-P energy: -51.630 tors. eta vs tors. theta energy: -87.231 Dist. restrs. and SS energy: 9.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1289.515381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.515381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.582343 (E_RNA) where: Base-Base interactions energy: -910.044 where: short stacking energy: -363.345 Base-Backbone interact. energy: -2.567 local terms energy: -380.970536 where: bonds (distance) C4'-P energy: -72.516 bonds (distance) P-C4' energy: -82.924 flat angles C4'-P-C4' energy: -90.713 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -86.853 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: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1152.610990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.610990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.726850 (E_RNA) where: Base-Base interactions energy: -818.439 where: short stacking energy: -321.948 Base-Backbone interact. energy: 4.257 local terms energy: -348.544515 where: bonds (distance) C4'-P energy: -76.302 bonds (distance) P-C4' energy: -89.290 flat angles C4'-P-C4' energy: -74.173 flat angles P-C4'-P energy: -44.959 tors. eta vs tors. theta energy: -63.821 Dist. restrs. and SS energy: 10.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1045.780784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.780784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.550860 (E_RNA) where: Base-Base interactions energy: -747.921 where: short stacking energy: -292.729 Base-Backbone interact. energy: -4.597 local terms energy: -298.033152 where: bonds (distance) C4'-P energy: -66.428 bonds (distance) P-C4' energy: -81.476 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -66.047 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: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1013.511451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.511451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.524579 (E_RNA) where: Base-Base interactions energy: -703.278 where: short stacking energy: -277.239 Base-Backbone interact. energy: 1.864 local terms energy: -328.111153 where: bonds (distance) C4'-P energy: -82.883 bonds (distance) P-C4' energy: -72.315 flat angles C4'-P-C4' energy: -72.168 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -63.328 Dist. restrs. and SS energy: 16.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1664.094579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.094579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.711237 (E_RNA) where: Base-Base interactions energy: -1171.459 where: short stacking energy: -454.765 Base-Backbone interact. energy: -1.608 local terms energy: -495.644816 where: bonds (distance) C4'-P energy: -88.862 bonds (distance) P-C4' energy: -105.548 flat angles C4'-P-C4' energy: -101.812 flat angles P-C4'-P energy: -71.786 tors. eta vs tors. theta energy: -127.637 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: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1610.443329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.443329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.770367 (E_RNA) where: Base-Base interactions energy: -1122.938 where: short stacking energy: -451.859 Base-Backbone interact. energy: -0.577 local terms energy: -491.255882 where: bonds (distance) C4'-P energy: -94.556 bonds (distance) P-C4' energy: -98.927 flat angles C4'-P-C4' energy: -102.661 flat angles P-C4'-P energy: -67.098 tors. eta vs tors. theta energy: -128.015 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1562.828205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.828205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.957858 (E_RNA) where: Base-Base interactions energy: -1118.677 where: short stacking energy: -427.482 Base-Backbone interact. energy: -2.212 local terms energy: -443.068492 where: bonds (distance) C4'-P energy: -79.524 bonds (distance) P-C4' energy: -81.045 flat angles C4'-P-C4' energy: -104.530 flat angles P-C4'-P energy: -59.970 tors. eta vs tors. theta energy: -117.999 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1402.233990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.233990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.914286 (E_RNA) where: Base-Base interactions energy: -1007.492 where: short stacking energy: -388.640 Base-Backbone interact. energy: -0.172 local terms energy: -395.250197 where: bonds (distance) C4'-P energy: -77.524 bonds (distance) P-C4' energy: -74.175 flat angles C4'-P-C4' energy: -82.413 flat angles P-C4'-P energy: -62.613 tors. eta vs tors. theta energy: -98.525 Dist. restrs. and SS energy: 0.680 (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: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1336.683100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.683100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.206385 (E_RNA) where: Base-Base interactions energy: -925.461 where: short stacking energy: -337.255 Base-Backbone interact. energy: 0.613 local terms energy: -419.357916 where: bonds (distance) C4'-P energy: -89.945 bonds (distance) P-C4' energy: -98.635 flat angles C4'-P-C4' energy: -85.947 flat angles P-C4'-P energy: -56.591 tors. eta vs tors. theta energy: -88.240 Dist. restrs. and SS energy: 7.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1336.888558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.888558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.026473 (E_RNA) where: Base-Base interactions energy: -944.722 where: short stacking energy: -361.611 Base-Backbone interact. energy: -4.168 local terms energy: -392.136645 where: bonds (distance) C4'-P energy: -84.129 bonds (distance) P-C4' energy: -84.521 flat angles C4'-P-C4' energy: -83.326 flat angles P-C4'-P energy: -50.234 tors. eta vs tors. theta energy: -89.927 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1243.295362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.295362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.041884 (E_RNA) where: Base-Base interactions energy: -874.127 where: short stacking energy: -330.150 Base-Backbone interact. energy: -0.020 local terms energy: -369.894494 where: bonds (distance) C4'-P energy: -73.646 bonds (distance) P-C4' energy: -95.108 flat angles C4'-P-C4' energy: -77.169 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -76.034 Dist. restrs. and SS energy: 0.747 (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: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1168.562742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.562742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.210164 (E_RNA) where: Base-Base interactions energy: -821.203 where: short stacking energy: -323.498 Base-Backbone interact. energy: -1.312 local terms energy: -354.695531 where: bonds (distance) C4'-P energy: -74.300 bonds (distance) P-C4' energy: -73.392 flat angles C4'-P-C4' energy: -83.921 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -77.280 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1023.829981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.829981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.769530 (E_RNA) where: Base-Base interactions energy: -719.349 where: short stacking energy: -283.708 Base-Backbone interact. energy: 1.019 local terms energy: -319.439954 where: bonds (distance) C4'-P energy: -68.984 bonds (distance) P-C4' energy: -75.687 flat angles C4'-P-C4' energy: -66.418 flat angles P-C4'-P energy: -50.809 tors. eta vs tors. theta energy: -57.542 Dist. restrs. and SS energy: 13.940 (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: 344 Temperature: 1.350000 Total energy: -1027.810015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.810015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.541448 (E_RNA) where: Base-Base interactions energy: -725.866 where: short stacking energy: -285.286 Base-Backbone interact. energy: 1.842 local terms energy: -320.518058 where: bonds (distance) C4'-P energy: -66.834 bonds (distance) P-C4' energy: -71.031 flat angles C4'-P-C4' energy: -73.908 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -64.149 Dist. restrs. and SS energy: 16.731 (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: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1663.341354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.341354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.383593 (E_RNA) where: Base-Base interactions energy: -1190.077 where: short stacking energy: -433.617 Base-Backbone interact. energy: -2.349 local terms energy: -475.957487 where: bonds (distance) C4'-P energy: -84.501 bonds (distance) P-C4' energy: -93.865 flat angles C4'-P-C4' energy: -107.012 flat angles P-C4'-P energy: -71.933 tors. eta vs tors. theta energy: -118.647 Dist. restrs. and SS energy: 5.042 (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: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1622.081226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.081226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.807038 (E_RNA) where: Base-Base interactions energy: -1148.097 where: short stacking energy: -448.991 Base-Backbone interact. energy: -0.357 local terms energy: -477.352993 where: bonds (distance) C4'-P energy: -96.469 bonds (distance) P-C4' energy: -80.001 flat angles C4'-P-C4' energy: -101.887 flat angles P-C4'-P energy: -69.463 tors. eta vs tors. theta energy: -129.534 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: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1537.664211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.664211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.149120 (E_RNA) where: Base-Base interactions energy: -1072.429 where: short stacking energy: -425.134 Base-Backbone interact. energy: 1.083 local terms energy: -466.802257 where: bonds (distance) C4'-P energy: -95.647 bonds (distance) P-C4' energy: -88.636 flat angles C4'-P-C4' energy: -96.205 flat angles P-C4'-P energy: -65.740 tors. eta vs tors. theta energy: -120.575 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1444.027688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.027688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.980971 (E_RNA) where: Base-Base interactions energy: -1030.478 where: short stacking energy: -398.310 Base-Backbone interact. energy: -1.750 local terms energy: -412.752300 where: bonds (distance) C4'-P energy: -79.650 bonds (distance) P-C4' energy: -78.914 flat angles C4'-P-C4' energy: -103.472 flat angles P-C4'-P energy: -55.003 tors. eta vs tors. theta energy: -95.713 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1354.656561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.656561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.689401 (E_RNA) where: Base-Base interactions energy: -937.122 where: short stacking energy: -392.466 Base-Backbone interact. energy: -1.678 local terms energy: -422.889549 where: bonds (distance) C4'-P energy: -93.993 bonds (distance) P-C4' energy: -90.987 flat angles C4'-P-C4' energy: -83.482 flat angles P-C4'-P energy: -48.583 tors. eta vs tors. theta energy: -105.844 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1355.745292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.745292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.498095 (E_RNA) where: Base-Base interactions energy: -949.584 where: short stacking energy: -380.679 Base-Backbone interact. energy: -2.057 local terms energy: -405.857757 where: bonds (distance) C4'-P energy: -85.211 bonds (distance) P-C4' energy: -82.615 flat angles C4'-P-C4' energy: -91.740 flat angles P-C4'-P energy: -53.158 tors. eta vs tors. theta energy: -93.134 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1221.273060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.273060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.025216 (E_RNA) where: Base-Base interactions energy: -859.074 where: short stacking energy: -338.343 Base-Backbone interact. energy: -1.621 local terms energy: -366.330623 where: bonds (distance) C4'-P energy: -72.731 bonds (distance) P-C4' energy: -89.193 flat angles C4'-P-C4' energy: -81.638 flat angles P-C4'-P energy: -49.559 tors. eta vs tors. theta energy: -73.210 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1193.405075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.405075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.171902 (E_RNA) where: Base-Base interactions energy: -830.500 where: short stacking energy: -347.055 Base-Backbone interact. energy: -4.048 local terms energy: -371.624643 where: bonds (distance) C4'-P energy: -74.287 bonds (distance) P-C4' energy: -73.417 flat angles C4'-P-C4' energy: -85.038 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -95.794 Dist. restrs. and SS energy: 12.767 (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: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1039.675238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.675238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.813738 (E_RNA) where: Base-Base interactions energy: -704.680 where: short stacking energy: -279.281 Base-Backbone interact. energy: 1.633 local terms energy: -346.767168 where: bonds (distance) C4'-P energy: -64.251 bonds (distance) P-C4' energy: -80.367 flat angles C4'-P-C4' energy: -74.843 flat angles P-C4'-P energy: -46.171 tors. eta vs tors. theta energy: -81.135 Dist. restrs. and SS energy: 10.138 (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: 345 Temperature: 1.350000 Total energy: -1045.877076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.877076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.746625 (E_RNA) where: Base-Base interactions energy: -732.981 where: short stacking energy: -296.931 Base-Backbone interact. energy: 0.416 local terms energy: -332.182061 where: bonds (distance) C4'-P energy: -60.144 bonds (distance) P-C4' energy: -82.294 flat angles C4'-P-C4' energy: -78.619 flat angles P-C4'-P energy: -41.715 tors. eta vs tors. theta energy: -69.411 Dist. restrs. and SS energy: 18.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1669.003984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.003984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.465305 (E_RNA) where: Base-Base interactions energy: -1229.977 where: short stacking energy: -462.353 Base-Backbone interact. energy: 1.417 local terms energy: -444.905095 where: bonds (distance) C4'-P energy: -81.410 bonds (distance) P-C4' energy: -92.917 flat angles C4'-P-C4' energy: -90.195 flat angles P-C4'-P energy: -60.482 tors. eta vs tors. theta energy: -119.901 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1605.557999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.557999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.510080 (E_RNA) where: Base-Base interactions energy: -1144.281 where: short stacking energy: -441.576 Base-Backbone interact. energy: -2.185 local terms energy: -462.044065 where: bonds (distance) C4'-P energy: -92.272 bonds (distance) P-C4' energy: -88.635 flat angles C4'-P-C4' energy: -96.790 flat angles P-C4'-P energy: -57.236 tors. eta vs tors. theta energy: -127.112 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1526.775915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.775915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.852745 (E_RNA) where: Base-Base interactions energy: -1065.441 where: short stacking energy: -396.003 Base-Backbone interact. energy: -3.638 local terms energy: -458.773349 where: bonds (distance) C4'-P energy: -89.303 bonds (distance) P-C4' energy: -94.397 flat angles C4'-P-C4' energy: -105.455 flat angles P-C4'-P energy: -62.864 tors. eta vs tors. theta energy: -106.754 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1451.597448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.597448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.040561 (E_RNA) where: Base-Base interactions energy: -1005.456 where: short stacking energy: -413.406 Base-Backbone interact. energy: -3.024 local terms energy: -444.560575 where: bonds (distance) C4'-P energy: -88.911 bonds (distance) P-C4' energy: -97.001 flat angles C4'-P-C4' energy: -91.867 flat angles P-C4'-P energy: -54.034 tors. eta vs tors. theta energy: -112.748 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: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1388.314050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.314050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.524888 (E_RNA) where: Base-Base interactions energy: -977.996 where: short stacking energy: -384.605 Base-Backbone interact. energy: -1.354 local terms energy: -410.174992 where: bonds (distance) C4'-P energy: -73.270 bonds (distance) P-C4' energy: -87.161 flat angles C4'-P-C4' energy: -93.978 flat angles P-C4'-P energy: -59.673 tors. eta vs tors. theta energy: -96.092 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: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1315.178505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.178505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.720042 (E_RNA) where: Base-Base interactions energy: -913.461 where: short stacking energy: -374.151 Base-Backbone interact. energy: 4.096 local terms energy: -413.355122 where: bonds (distance) C4'-P energy: -84.403 bonds (distance) P-C4' energy: -88.601 flat angles C4'-P-C4' energy: -79.012 flat angles P-C4'-P energy: -51.103 tors. eta vs tors. theta energy: -110.236 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1248.777543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.777543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.211807 (E_RNA) where: Base-Base interactions energy: -860.832 where: short stacking energy: -354.517 Base-Backbone interact. energy: -2.877 local terms energy: -394.502920 where: bonds (distance) C4'-P energy: -91.173 bonds (distance) P-C4' energy: -81.131 flat angles C4'-P-C4' energy: -90.583 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -89.941 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: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1167.421243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.421243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.858089 (E_RNA) where: Base-Base interactions energy: -828.005 where: short stacking energy: -320.073 Base-Backbone interact. energy: -3.303 local terms energy: -340.549287 where: bonds (distance) C4'-P energy: -70.887 bonds (distance) P-C4' energy: -71.933 flat angles C4'-P-C4' energy: -79.741 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -75.902 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1096.477832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.477832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.443621 (E_RNA) where: Base-Base interactions energy: -754.363 where: short stacking energy: -318.305 Base-Backbone interact. energy: -1.323 local terms energy: -347.758235 where: bonds (distance) C4'-P energy: -79.442 bonds (distance) P-C4' energy: -76.137 flat angles C4'-P-C4' energy: -77.144 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -83.388 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1019.837720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.837720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.198308 (E_RNA) where: Base-Base interactions energy: -697.109 where: short stacking energy: -277.583 Base-Backbone interact. energy: 2.651 local terms energy: -331.740177 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -89.168 flat angles C4'-P-C4' energy: -78.321 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -69.044 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: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1670.381296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.381296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.406229 (E_RNA) where: Base-Base interactions energy: -1185.847 where: short stacking energy: -435.147 Base-Backbone interact. energy: -2.606 local terms energy: -486.952922 where: bonds (distance) C4'-P energy: -93.087 bonds (distance) P-C4' energy: -105.017 flat angles C4'-P-C4' energy: -102.636 flat angles P-C4'-P energy: -69.764 tors. eta vs tors. theta energy: -116.450 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1611.424516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.424516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.959848 (E_RNA) where: Base-Base interactions energy: -1126.241 where: short stacking energy: -422.201 Base-Backbone interact. energy: -2.285 local terms energy: -484.433860 where: bonds (distance) C4'-P energy: -81.966 bonds (distance) P-C4' energy: -104.324 flat angles C4'-P-C4' energy: -105.198 flat angles P-C4'-P energy: -77.081 tors. eta vs tors. theta energy: -115.865 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1515.642807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.642807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.389790 (E_RNA) where: Base-Base interactions energy: -1070.380 where: short stacking energy: -414.384 Base-Backbone interact. energy: -2.477 local terms energy: -443.533608 where: bonds (distance) C4'-P energy: -95.054 bonds (distance) P-C4' energy: -83.554 flat angles C4'-P-C4' energy: -98.483 flat angles P-C4'-P energy: -64.911 tors. eta vs tors. theta energy: -101.532 Dist. restrs. and SS energy: 0.747 (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: 347 Temperature: 1.050000 Total energy: -1417.244262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.244262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.680826 (E_RNA) where: Base-Base interactions energy: -983.129 where: short stacking energy: -394.028 Base-Backbone interact. energy: 0.605 local terms energy: -435.156906 where: bonds (distance) C4'-P energy: -84.994 bonds (distance) P-C4' energy: -82.806 flat angles C4'-P-C4' energy: -101.399 flat angles P-C4'-P energy: -56.077 tors. eta vs tors. theta energy: -109.880 Dist. restrs. and SS energy: 0.437 (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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1380.551070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.551070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.078828 (E_RNA) where: Base-Base interactions energy: -979.834 where: short stacking energy: -374.792 Base-Backbone interact. energy: -1.375 local terms energy: -400.869389 where: bonds (distance) C4'-P energy: -75.255 bonds (distance) P-C4' energy: -88.075 flat angles C4'-P-C4' energy: -98.861 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -99.978 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: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1314.075001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.075001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.672747 (E_RNA) where: Base-Base interactions energy: -923.697 where: short stacking energy: -365.602 Base-Backbone interact. energy: -0.676 local terms energy: -398.299235 where: bonds (distance) C4'-P energy: -81.404 bonds (distance) P-C4' energy: -76.219 flat angles C4'-P-C4' energy: -79.518 flat angles P-C4'-P energy: -56.069 tors. eta vs tors. theta energy: -105.088 Dist. restrs. and SS energy: 8.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1178.775582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.775582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.819029 (E_RNA) where: Base-Base interactions energy: -825.479 where: short stacking energy: -320.203 Base-Backbone interact. energy: -1.004 local terms energy: -363.335744 where: bonds (distance) C4'-P energy: -82.639 bonds (distance) P-C4' energy: -73.663 flat angles C4'-P-C4' energy: -90.327 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -76.971 Dist. restrs. and SS energy: 11.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1165.699885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.699885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.873835 (E_RNA) where: Base-Base interactions energy: -802.395 where: short stacking energy: -313.704 Base-Backbone interact. energy: -1.275 local terms energy: -372.203611 where: bonds (distance) C4'-P energy: -64.088 bonds (distance) P-C4' energy: -92.243 flat angles C4'-P-C4' energy: -89.681 flat angles P-C4'-P energy: -49.465 tors. eta vs tors. theta energy: -76.727 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: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1110.553971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.553971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.388212 (E_RNA) where: Base-Base interactions energy: -818.062 where: short stacking energy: -300.119 Base-Backbone interact. energy: -1.416 local terms energy: -294.910551 where: bonds (distance) C4'-P energy: -58.935 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -77.969 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -60.108 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1007.806370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.806370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.529242 (E_RNA) where: Base-Base interactions energy: -732.385 where: short stacking energy: -291.422 Base-Backbone interact. energy: -3.648 local terms energy: -280.496141 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -65.192 flat angles C4'-P-C4' energy: -72.022 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1663.390581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.390581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.893591 (E_RNA) where: Base-Base interactions energy: -1181.356 where: short stacking energy: -444.578 Base-Backbone interact. energy: -0.751 local terms energy: -487.786089 where: bonds (distance) C4'-P energy: -93.195 bonds (distance) P-C4' energy: -100.315 flat angles C4'-P-C4' energy: -100.297 flat angles P-C4'-P energy: -68.210 tors. eta vs tors. theta energy: -125.769 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1623.472167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.472167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.327702 (E_RNA) where: Base-Base interactions energy: -1149.982 where: short stacking energy: -442.806 Base-Backbone interact. energy: -0.319 local terms energy: -476.026571 where: bonds (distance) C4'-P energy: -94.753 bonds (distance) P-C4' energy: -91.511 flat angles C4'-P-C4' energy: -99.415 flat angles P-C4'-P energy: -60.589 tors. eta vs tors. theta energy: -129.758 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: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1522.229426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.229426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.226741 (E_RNA) where: Base-Base interactions energy: -1084.498 where: short stacking energy: -419.669 Base-Backbone interact. energy: -1.220 local terms energy: -437.508446 where: bonds (distance) C4'-P energy: -80.663 bonds (distance) P-C4' energy: -80.491 flat angles C4'-P-C4' energy: -92.428 flat angles P-C4'-P energy: -65.979 tors. eta vs tors. theta energy: -117.946 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1431.553197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.553197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.741761 (E_RNA) where: Base-Base interactions energy: -990.902 where: short stacking energy: -386.603 Base-Backbone interact. energy: -2.197 local terms energy: -439.643274 where: bonds (distance) C4'-P energy: -91.907 bonds (distance) P-C4' energy: -93.615 flat angles C4'-P-C4' energy: -82.553 flat angles P-C4'-P energy: -64.864 tors. eta vs tors. theta energy: -106.705 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1365.007383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.007383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.900090 (E_RNA) where: Base-Base interactions energy: -957.841 where: short stacking energy: -361.904 Base-Backbone interact. energy: -4.939 local terms energy: -404.119205 where: bonds (distance) C4'-P energy: -82.818 bonds (distance) P-C4' energy: -77.839 flat angles C4'-P-C4' energy: -97.098 flat angles P-C4'-P energy: -53.399 tors. eta vs tors. theta energy: -92.966 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: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1314.331021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.331021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.276392 (E_RNA) where: Base-Base interactions energy: -928.855 where: short stacking energy: -390.067 Base-Backbone interact. energy: 0.155 local terms energy: -391.576468 where: bonds (distance) C4'-P energy: -61.499 bonds (distance) P-C4' energy: -83.665 flat angles C4'-P-C4' energy: -78.252 flat angles P-C4'-P energy: -61.521 tors. eta vs tors. theta energy: -106.639 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1167.829996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.829996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.259598 (E_RNA) where: Base-Base interactions energy: -805.554 where: short stacking energy: -332.954 Base-Backbone interact. energy: -3.205 local terms energy: -378.500459 where: bonds (distance) C4'-P energy: -76.776 bonds (distance) P-C4' energy: -85.859 flat angles C4'-P-C4' energy: -77.250 flat angles P-C4'-P energy: -47.944 tors. eta vs tors. theta energy: -90.671 Dist. restrs. and SS energy: 19.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1156.961984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.961984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.890655 (E_RNA) where: Base-Base interactions energy: -801.461 where: short stacking energy: -315.838 Base-Backbone interact. energy: -1.497 local terms energy: -361.932078 where: bonds (distance) C4'-P energy: -62.959 bonds (distance) P-C4' energy: -77.327 flat angles C4'-P-C4' energy: -90.835 flat angles P-C4'-P energy: -63.225 tors. eta vs tors. theta energy: -67.587 Dist. restrs. and SS energy: 7.929 (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: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1106.851385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.851385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.617901 (E_RNA) where: Base-Base interactions energy: -772.851 where: short stacking energy: -298.180 Base-Backbone interact. energy: 3.550 local terms energy: -345.317644 where: bonds (distance) C4'-P energy: -73.701 bonds (distance) P-C4' energy: -65.713 flat angles C4'-P-C4' energy: -85.221 flat angles P-C4'-P energy: -54.502 tors. eta vs tors. theta energy: -66.181 Dist. restrs. and SS energy: 7.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1003.476759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.476759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.158504 (E_RNA) where: Base-Base interactions energy: -706.773 where: short stacking energy: -283.043 Base-Backbone interact. energy: -2.138 local terms energy: -305.247757 where: bonds (distance) C4'-P energy: -69.200 bonds (distance) P-C4' energy: -78.084 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -53.969 Dist. restrs. and SS energy: 10.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1677.575424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.575424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.380769 (E_RNA) where: Base-Base interactions energy: -1219.691 where: short stacking energy: -447.022 Base-Backbone interact. energy: -1.742 local terms energy: -460.948687 where: bonds (distance) C4'-P energy: -88.992 bonds (distance) P-C4' energy: -73.862 flat angles C4'-P-C4' energy: -105.673 flat angles P-C4'-P energy: -70.174 tors. eta vs tors. theta energy: -122.248 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1648.370812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.370812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.584349 (E_RNA) where: Base-Base interactions energy: -1182.882 where: short stacking energy: -436.332 Base-Backbone interact. energy: 0.602 local terms energy: -467.304584 where: bonds (distance) C4'-P energy: -85.381 bonds (distance) P-C4' energy: -92.097 flat angles C4'-P-C4' energy: -90.024 flat angles P-C4'-P energy: -70.088 tors. eta vs tors. theta energy: -129.715 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1507.787018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.787018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.808046 (E_RNA) where: Base-Base interactions energy: -1064.709 where: short stacking energy: -415.738 Base-Backbone interact. energy: -3.547 local terms energy: -440.552216 where: bonds (distance) C4'-P energy: -78.326 bonds (distance) P-C4' energy: -88.430 flat angles C4'-P-C4' energy: -91.902 flat angles P-C4'-P energy: -64.832 tors. eta vs tors. theta energy: -117.062 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1432.707085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.707085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.441491 (E_RNA) where: Base-Base interactions energy: -1000.006 where: short stacking energy: -401.593 Base-Backbone interact. energy: -1.943 local terms energy: -431.491852 where: bonds (distance) C4'-P energy: -89.801 bonds (distance) P-C4' energy: -84.591 flat angles C4'-P-C4' energy: -91.511 flat angles P-C4'-P energy: -63.344 tors. eta vs tors. theta energy: -102.245 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1355.509276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.509276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.935449 (E_RNA) where: Base-Base interactions energy: -953.135 where: short stacking energy: -369.554 Base-Backbone interact. energy: -3.816 local terms energy: -399.983877 where: bonds (distance) C4'-P energy: -90.701 bonds (distance) P-C4' energy: -79.634 flat angles C4'-P-C4' energy: -87.061 flat angles P-C4'-P energy: -47.576 tors. eta vs tors. theta energy: -95.012 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1317.938806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.938806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.515375 (E_RNA) where: Base-Base interactions energy: -909.573 where: short stacking energy: -377.153 Base-Backbone interact. energy: 0.358 local terms energy: -415.299881 where: bonds (distance) C4'-P energy: -76.628 bonds (distance) P-C4' energy: -95.945 flat angles C4'-P-C4' energy: -84.450 flat angles P-C4'-P energy: -55.884 tors. eta vs tors. theta energy: -102.392 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1201.538581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.538581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.906811 (E_RNA) where: Base-Base interactions energy: -850.191 where: short stacking energy: -341.569 Base-Backbone interact. energy: -2.033 local terms energy: -370.683187 where: bonds (distance) C4'-P energy: -64.149 bonds (distance) P-C4' energy: -83.940 flat angles C4'-P-C4' energy: -78.758 flat angles P-C4'-P energy: -50.970 tors. eta vs tors. theta energy: -92.867 Dist. restrs. and SS energy: 21.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1209.205283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.205283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.552480 (E_RNA) where: Base-Base interactions energy: -842.974 where: short stacking energy: -324.012 Base-Backbone interact. energy: -1.960 local terms energy: -367.618221 where: bonds (distance) C4'-P energy: -66.662 bonds (distance) P-C4' energy: -71.942 flat angles C4'-P-C4' energy: -83.688 flat angles P-C4'-P energy: -56.563 tors. eta vs tors. theta energy: -88.764 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1126.617704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.617704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.090912 (E_RNA) where: Base-Base interactions energy: -784.152 where: short stacking energy: -297.740 Base-Backbone interact. energy: -1.057 local terms energy: -347.882477 where: bonds (distance) C4'-P energy: -90.019 bonds (distance) P-C4' energy: -74.442 flat angles C4'-P-C4' energy: -70.476 flat angles P-C4'-P energy: -43.386 tors. eta vs tors. theta energy: -69.559 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1013.795775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.795775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.357265 (E_RNA) where: Base-Base interactions energy: -682.995 where: short stacking energy: -275.083 Base-Backbone interact. energy: -2.781 local terms energy: -337.581120 where: bonds (distance) C4'-P energy: -77.309 bonds (distance) P-C4' energy: -75.318 flat angles C4'-P-C4' energy: -83.678 flat angles P-C4'-P energy: -50.864 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 9.561 (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: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1676.621545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.621545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.308308 (E_RNA) where: Base-Base interactions energy: -1190.339 where: short stacking energy: -447.748 Base-Backbone interact. energy: -2.821 local terms energy: -488.147458 where: bonds (distance) C4'-P energy: -103.053 bonds (distance) P-C4' energy: -87.054 flat angles C4'-P-C4' energy: -100.045 flat angles P-C4'-P energy: -69.938 tors. eta vs tors. theta energy: -128.058 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1672.032348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.032348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.351230 (E_RNA) where: Base-Base interactions energy: -1189.147 where: short stacking energy: -466.854 Base-Backbone interact. energy: -2.296 local terms energy: -481.907656 where: bonds (distance) C4'-P energy: -96.529 bonds (distance) P-C4' energy: -90.302 flat angles C4'-P-C4' energy: -99.155 flat angles P-C4'-P energy: -63.285 tors. eta vs tors. theta energy: -132.637 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1530.737320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.737320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.565670 (E_RNA) where: Base-Base interactions energy: -1065.633 where: short stacking energy: -422.338 Base-Backbone interact. energy: -1.461 local terms energy: -464.472031 where: bonds (distance) C4'-P energy: -79.856 bonds (distance) P-C4' energy: -99.153 flat angles C4'-P-C4' energy: -96.743 flat angles P-C4'-P energy: -76.411 tors. eta vs tors. theta energy: -112.309 Dist. restrs. and SS energy: 0.828 (S_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: 350 Temperature: 1.050000 Total energy: -1411.161884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.161884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.105302 (E_RNA) where: Base-Base interactions energy: -980.447 where: short stacking energy: -385.690 Base-Backbone interact. energy: -2.394 local terms energy: -429.264769 where: bonds (distance) C4'-P energy: -77.464 bonds (distance) P-C4' energy: -84.608 flat angles C4'-P-C4' energy: -102.887 flat angles P-C4'-P energy: -69.828 tors. eta vs tors. theta energy: -94.477 Dist. restrs. and SS energy: 0.943 (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: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1360.037744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.037744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.362591 (E_RNA) where: Base-Base interactions energy: -957.399 where: short stacking energy: -366.540 Base-Backbone interact. energy: -0.911 local terms energy: -403.052475 where: bonds (distance) C4'-P energy: -90.292 bonds (distance) P-C4' energy: -76.881 flat angles C4'-P-C4' energy: -93.551 flat angles P-C4'-P energy: -58.074 tors. eta vs tors. theta energy: -84.254 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1293.595570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.595570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.758907 (E_RNA) where: Base-Base interactions energy: -899.685 where: short stacking energy: -338.504 Base-Backbone interact. energy: -0.496 local terms energy: -398.578470 where: bonds (distance) C4'-P energy: -84.036 bonds (distance) P-C4' energy: -85.943 flat angles C4'-P-C4' energy: -83.780 flat angles P-C4'-P energy: -59.291 tors. eta vs tors. theta energy: -85.529 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: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1226.601292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.601292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.818369 (E_RNA) where: Base-Base interactions energy: -864.646 where: short stacking energy: -352.538 Base-Backbone interact. energy: -3.071 local terms energy: -372.101533 where: bonds (distance) C4'-P energy: -76.997 bonds (distance) P-C4' energy: -85.686 flat angles C4'-P-C4' energy: -82.997 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -88.470 Dist. restrs. and SS energy: 13.217 (S_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: 350 Temperature: 1.250000 Total energy: -1140.816156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.816156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.326939 (E_RNA) where: Base-Base interactions energy: -800.997 where: short stacking energy: -306.525 Base-Backbone interact. energy: -3.275 local terms energy: -341.055057 where: bonds (distance) C4'-P energy: -77.681 bonds (distance) P-C4' energy: -76.937 flat angles C4'-P-C4' energy: -69.189 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -76.630 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: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1092.516843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.516843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.176684 (E_RNA) where: Base-Base interactions energy: -762.973 where: short stacking energy: -282.537 Base-Backbone interact. energy: -0.475 local terms energy: -335.729019 where: bonds (distance) C4'-P energy: -80.349 bonds (distance) P-C4' energy: -61.368 flat angles C4'-P-C4' energy: -80.565 flat angles P-C4'-P energy: -55.221 tors. eta vs tors. theta energy: -58.226 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: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1006.404573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.404573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.838994 (E_RNA) where: Base-Base interactions energy: -694.455 where: short stacking energy: -260.144 Base-Backbone interact. energy: 1.904 local terms energy: -319.287548 where: bonds (distance) C4'-P energy: -74.845 bonds (distance) P-C4' energy: -81.874 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -64.725 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1667.866953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.866953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.791114 (E_RNA) where: Base-Base interactions energy: -1198.878 where: short stacking energy: -449.030 Base-Backbone interact. energy: -3.257 local terms energy: -471.655874 where: bonds (distance) C4'-P energy: -92.557 bonds (distance) P-C4' energy: -82.418 flat angles C4'-P-C4' energy: -107.424 flat angles P-C4'-P energy: -61.498 tors. eta vs tors. theta energy: -127.758 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: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1659.008381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.008381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.299897 (E_RNA) where: Base-Base interactions energy: -1166.083 where: short stacking energy: -449.077 Base-Backbone interact. energy: -2.674 local terms energy: -492.543396 where: bonds (distance) C4'-P energy: -99.992 bonds (distance) P-C4' energy: -96.365 flat angles C4'-P-C4' energy: -100.095 flat angles P-C4'-P energy: -65.930 tors. eta vs tors. theta energy: -130.162 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1537.108039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.108039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.539832 (E_RNA) where: Base-Base interactions energy: -1081.400 where: short stacking energy: -412.784 Base-Backbone interact. energy: -1.448 local terms energy: -455.691929 where: bonds (distance) C4'-P energy: -95.057 bonds (distance) P-C4' energy: -83.277 flat angles C4'-P-C4' energy: -93.106 flat angles P-C4'-P energy: -71.332 tors. eta vs tors. theta energy: -112.920 Dist. restrs. and SS energy: 1.432 (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: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1447.832528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.832528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.742174 (E_RNA) where: Base-Base interactions energy: -1017.654 where: short stacking energy: -391.388 Base-Backbone interact. energy: -1.071 local terms energy: -430.017093 where: bonds (distance) C4'-P energy: -86.047 bonds (distance) P-C4' energy: -79.129 flat angles C4'-P-C4' energy: -98.439 flat angles P-C4'-P energy: -66.944 tors. eta vs tors. theta energy: -99.458 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: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1342.261415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.261415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.774203 (E_RNA) where: Base-Base interactions energy: -939.076 where: short stacking energy: -359.574 Base-Backbone interact. energy: -1.402 local terms energy: -402.296685 where: bonds (distance) C4'-P energy: -87.733 bonds (distance) P-C4' energy: -82.852 flat angles C4'-P-C4' energy: -85.662 flat angles P-C4'-P energy: -47.619 tors. eta vs tors. theta energy: -98.431 Dist. restrs. and SS energy: 0.513 (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: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1285.592519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.592519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.044497 (E_RNA) where: Base-Base interactions energy: -896.299 where: short stacking energy: -350.645 Base-Backbone interact. energy: -1.209 local terms energy: -405.536364 where: bonds (distance) C4'-P energy: -79.459 bonds (distance) P-C4' energy: -88.520 flat angles C4'-P-C4' energy: -97.726 flat angles P-C4'-P energy: -54.582 tors. eta vs tors. theta energy: -85.250 Dist. restrs. and SS energy: 17.452 (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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1251.066628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.066628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.922235 (E_RNA) where: Base-Base interactions energy: -887.819 where: short stacking energy: -329.701 Base-Backbone interact. energy: -3.243 local terms energy: -365.860972 where: bonds (distance) C4'-P energy: -76.758 bonds (distance) P-C4' energy: -73.309 flat angles C4'-P-C4' energy: -88.892 flat angles P-C4'-P energy: -43.746 tors. eta vs tors. theta energy: -83.156 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: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1228.264306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.264306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.372826 (E_RNA) where: Base-Base interactions energy: -854.227 where: short stacking energy: -325.590 Base-Backbone interact. energy: 0.078 local terms energy: -375.223799 where: bonds (distance) C4'-P energy: -83.964 bonds (distance) P-C4' energy: -73.663 flat angles C4'-P-C4' energy: -77.378 flat angles P-C4'-P energy: -47.993 tors. eta vs tors. theta energy: -92.225 Dist. restrs. and SS energy: 1.109 (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: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1107.770875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.770875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.099747 (E_RNA) where: Base-Base interactions energy: -776.785 where: short stacking energy: -312.122 Base-Backbone interact. energy: 0.076 local terms energy: -339.390609 where: bonds (distance) C4'-P energy: -58.808 bonds (distance) P-C4' energy: -80.393 flat angles C4'-P-C4' energy: -86.963 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -70.218 Dist. restrs. and SS energy: 8.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1003.283711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.283711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.638971 (E_RNA) where: Base-Base interactions energy: -702.052 where: short stacking energy: -264.462 Base-Backbone interact. energy: 0.502 local terms energy: -308.088087 where: bonds (distance) C4'-P energy: -61.291 bonds (distance) P-C4' energy: -74.514 flat angles C4'-P-C4' energy: -82.415 flat angles P-C4'-P energy: -42.711 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1674.644445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.644445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.495332 (E_RNA) where: Base-Base interactions energy: -1193.384 where: short stacking energy: -458.873 Base-Backbone interact. energy: 2.853 local terms energy: -488.964335 where: bonds (distance) C4'-P energy: -98.061 bonds (distance) P-C4' energy: -94.513 flat angles C4'-P-C4' energy: -101.724 flat angles P-C4'-P energy: -71.266 tors. eta vs tors. theta energy: -123.400 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: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1645.493623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.493623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.816767 (E_RNA) where: Base-Base interactions energy: -1170.124 where: short stacking energy: -435.342 Base-Backbone interact. energy: 0.486 local terms energy: -477.179269 where: bonds (distance) C4'-P energy: -88.866 bonds (distance) P-C4' energy: -82.070 flat angles C4'-P-C4' energy: -101.251 flat angles P-C4'-P energy: -75.448 tors. eta vs tors. theta energy: -129.543 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1538.860840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.860840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.620454 (E_RNA) where: Base-Base interactions energy: -1110.924 where: short stacking energy: -437.944 Base-Backbone interact. energy: 0.260 local terms energy: -428.956199 where: bonds (distance) C4'-P energy: -89.418 bonds (distance) P-C4' energy: -75.498 flat angles C4'-P-C4' energy: -86.111 flat angles P-C4'-P energy: -61.295 tors. eta vs tors. theta energy: -116.634 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1460.450942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.450942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.150478 (E_RNA) where: Base-Base interactions energy: -1020.375 where: short stacking energy: -389.848 Base-Backbone interact. energy: -1.297 local terms energy: -439.478865 where: bonds (distance) C4'-P energy: -89.484 bonds (distance) P-C4' energy: -84.631 flat angles C4'-P-C4' energy: -97.323 flat angles P-C4'-P energy: -65.268 tors. eta vs tors. theta energy: -102.774 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1325.453225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.453225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.376469 (E_RNA) where: Base-Base interactions energy: -901.570 where: short stacking energy: -362.803 Base-Backbone interact. energy: -3.090 local terms energy: -422.716515 where: bonds (distance) C4'-P energy: -96.340 bonds (distance) P-C4' energy: -74.085 flat angles C4'-P-C4' energy: -92.460 flat angles P-C4'-P energy: -59.269 tors. eta vs tors. theta energy: -100.562 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: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1258.653473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.653473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.161079 (E_RNA) where: Base-Base interactions energy: -876.967 where: short stacking energy: -335.512 Base-Backbone interact. energy: -4.904 local terms energy: -382.290694 where: bonds (distance) C4'-P energy: -68.500 bonds (distance) P-C4' energy: -84.233 flat angles C4'-P-C4' energy: -78.778 flat angles P-C4'-P energy: -58.545 tors. eta vs tors. theta energy: -92.235 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1255.370885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.370885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.296770 (E_RNA) where: Base-Base interactions energy: -873.065 where: short stacking energy: -347.428 Base-Backbone interact. energy: -1.274 local terms energy: -387.957081 where: bonds (distance) C4'-P energy: -71.210 bonds (distance) P-C4' energy: -79.771 flat angles C4'-P-C4' energy: -88.744 flat angles P-C4'-P energy: -59.224 tors. eta vs tors. theta energy: -89.008 Dist. restrs. and SS energy: 6.926 (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: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1241.421316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.421316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.183582 (E_RNA) where: Base-Base interactions energy: -853.797 where: short stacking energy: -335.526 Base-Backbone interact. energy: -3.198 local terms energy: -386.188707 where: bonds (distance) C4'-P energy: -74.304 bonds (distance) P-C4' energy: -69.404 flat angles C4'-P-C4' energy: -94.492 flat angles P-C4'-P energy: -59.703 tors. eta vs tors. theta energy: -88.286 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: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1124.779256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.779256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.667898 (E_RNA) where: Base-Base interactions energy: -772.783 where: short stacking energy: -308.092 Base-Backbone interact. energy: -1.360 local terms energy: -357.525133 where: bonds (distance) C4'-P energy: -86.748 bonds (distance) P-C4' energy: -69.354 flat angles C4'-P-C4' energy: -81.589 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -81.820 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -930.268645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.268645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.317316 (E_RNA) where: Base-Base interactions energy: -674.165 where: short stacking energy: -265.569 Base-Backbone interact. energy: 2.027 local terms energy: -276.179066 where: bonds (distance) C4'-P energy: -65.764 bonds (distance) P-C4' energy: -73.154 flat angles C4'-P-C4' energy: -77.049 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 18.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1696.418064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.418064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.564628 (E_RNA) where: Base-Base interactions energy: -1193.512 where: short stacking energy: -452.508 Base-Backbone interact. energy: -3.214 local terms energy: -503.839335 where: bonds (distance) C4'-P energy: -100.507 bonds (distance) P-C4' energy: -91.131 flat angles C4'-P-C4' energy: -105.053 flat angles P-C4'-P energy: -79.854 tors. eta vs tors. theta energy: -127.293 Dist. restrs. and SS energy: 4.147 (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: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1621.214979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.214979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.375883 (E_RNA) where: Base-Base interactions energy: -1153.039 where: short stacking energy: -436.062 Base-Backbone interact. energy: -1.809 local terms energy: -468.527429 where: bonds (distance) C4'-P energy: -88.662 bonds (distance) P-C4' energy: -103.564 flat angles C4'-P-C4' energy: -105.028 flat angles P-C4'-P energy: -51.225 tors. eta vs tors. theta energy: -120.047 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1551.183962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.183962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.087113 (E_RNA) where: Base-Base interactions energy: -1098.095 where: short stacking energy: -422.814 Base-Backbone interact. energy: -1.726 local terms energy: -452.266502 where: bonds (distance) C4'-P energy: -89.796 bonds (distance) P-C4' energy: -89.059 flat angles C4'-P-C4' energy: -96.932 flat angles P-C4'-P energy: -61.946 tors. eta vs tors. theta energy: -114.534 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1444.128093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.128093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.877990 (E_RNA) where: Base-Base interactions energy: -1015.765 where: short stacking energy: -399.258 Base-Backbone interact. energy: 0.193 local terms energy: -429.305698 where: bonds (distance) C4'-P energy: -84.575 bonds (distance) P-C4' energy: -88.270 flat angles C4'-P-C4' energy: -93.399 flat angles P-C4'-P energy: -63.386 tors. eta vs tors. theta energy: -99.677 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1332.389120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.389120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.791777 (E_RNA) where: Base-Base interactions energy: -936.902 where: short stacking energy: -375.248 Base-Backbone interact. energy: -5.633 local terms energy: -391.256644 where: bonds (distance) C4'-P energy: -74.957 bonds (distance) P-C4' energy: -80.656 flat angles C4'-P-C4' energy: -90.165 flat angles P-C4'-P energy: -46.882 tors. eta vs tors. theta energy: -98.596 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: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1267.149137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.149137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.192135 (E_RNA) where: Base-Base interactions energy: -890.025 where: short stacking energy: -370.287 Base-Backbone interact. energy: -0.865 local terms energy: -387.301623 where: bonds (distance) C4'-P energy: -66.641 bonds (distance) P-C4' energy: -86.555 flat angles C4'-P-C4' energy: -92.832 flat angles P-C4'-P energy: -48.584 tors. eta vs tors. theta energy: -92.690 Dist. restrs. and SS energy: 11.043 (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: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1244.094706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.094706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.759135 (E_RNA) where: Base-Base interactions energy: -867.260 where: short stacking energy: -352.323 Base-Backbone interact. energy: 0.624 local terms energy: -383.122768 where: bonds (distance) C4'-P energy: -74.816 bonds (distance) P-C4' energy: -81.727 flat angles C4'-P-C4' energy: -79.160 flat angles P-C4'-P energy: -58.851 tors. eta vs tors. theta energy: -88.569 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1323.948135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.948135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.904321 (E_RNA) where: Base-Base interactions energy: -940.031 where: short stacking energy: -389.861 Base-Backbone interact. energy: -2.319 local terms energy: -382.554749 where: bonds (distance) C4'-P energy: -67.365 bonds (distance) P-C4' energy: -68.680 flat angles C4'-P-C4' energy: -90.890 flat angles P-C4'-P energy: -56.405 tors. eta vs tors. theta energy: -99.215 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1094.254758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.254758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.456042 (E_RNA) where: Base-Base interactions energy: -740.274 where: short stacking energy: -291.212 Base-Backbone interact. energy: -2.521 local terms energy: -364.661433 where: bonds (distance) C4'-P energy: -71.272 bonds (distance) P-C4' energy: -80.398 flat angles C4'-P-C4' energy: -92.621 flat angles P-C4'-P energy: -49.405 tors. eta vs tors. theta energy: -70.965 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: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -955.654455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.654455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.957756 (E_RNA) where: Base-Base interactions energy: -648.458 where: short stacking energy: -277.362 Base-Backbone interact. energy: 0.364 local terms energy: -319.864192 where: bonds (distance) C4'-P energy: -57.040 bonds (distance) P-C4' energy: -68.804 flat angles C4'-P-C4' energy: -85.561 flat angles P-C4'-P energy: -54.643 tors. eta vs tors. theta energy: -53.816 Dist. restrs. and SS energy: 12.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1696.206747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.206747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.805144 (E_RNA) where: Base-Base interactions energy: -1198.928 where: short stacking energy: -446.388 Base-Backbone interact. energy: -2.293 local terms energy: -498.583726 where: bonds (distance) C4'-P energy: -98.931 bonds (distance) P-C4' energy: -93.343 flat angles C4'-P-C4' energy: -107.752 flat angles P-C4'-P energy: -76.659 tors. eta vs tors. theta energy: -121.899 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1630.379458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.379458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.875333 (E_RNA) where: Base-Base interactions energy: -1145.755 where: short stacking energy: -453.104 Base-Backbone interact. energy: -2.679 local terms energy: -483.441002 where: bonds (distance) C4'-P energy: -92.243 bonds (distance) P-C4' energy: -87.361 flat angles C4'-P-C4' energy: -100.704 flat angles P-C4'-P energy: -69.244 tors. eta vs tors. theta energy: -133.889 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1522.859034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.859034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.944255 (E_RNA) where: Base-Base interactions energy: -1088.807 where: short stacking energy: -411.399 Base-Backbone interact. energy: -0.764 local terms energy: -434.373872 where: bonds (distance) C4'-P energy: -66.927 bonds (distance) P-C4' energy: -86.178 flat angles C4'-P-C4' energy: -98.142 flat angles P-C4'-P energy: -70.292 tors. eta vs tors. theta energy: -112.835 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1461.982004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.982004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.418544 (E_RNA) where: Base-Base interactions energy: -1034.268 where: short stacking energy: -405.795 Base-Backbone interact. energy: -2.436 local terms energy: -427.714717 where: bonds (distance) C4'-P energy: -74.613 bonds (distance) P-C4' energy: -77.832 flat angles C4'-P-C4' energy: -104.170 flat angles P-C4'-P energy: -69.320 tors. eta vs tors. theta energy: -101.779 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: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1349.457484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.457484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.906629 (E_RNA) where: Base-Base interactions energy: -932.792 where: short stacking energy: -372.489 Base-Backbone interact. energy: -4.226 local terms energy: -413.888562 where: bonds (distance) C4'-P energy: -89.948 bonds (distance) P-C4' energy: -85.081 flat angles C4'-P-C4' energy: -92.899 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -101.932 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: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1282.624560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.624560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.525519 (E_RNA) where: Base-Base interactions energy: -893.167 where: short stacking energy: -376.051 Base-Backbone interact. energy: -3.478 local terms energy: -393.880540 where: bonds (distance) C4'-P energy: -69.411 bonds (distance) P-C4' energy: -85.061 flat angles C4'-P-C4' energy: -98.415 flat angles P-C4'-P energy: -54.243 tors. eta vs tors. theta energy: -86.751 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1275.960501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.960501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.824191 (E_RNA) where: Base-Base interactions energy: -891.468 where: short stacking energy: -347.226 Base-Backbone interact. energy: 2.346 local terms energy: -390.701664 where: bonds (distance) C4'-P energy: -85.165 bonds (distance) P-C4' energy: -82.700 flat angles C4'-P-C4' energy: -81.243 flat angles P-C4'-P energy: -52.759 tors. eta vs tors. theta energy: -88.835 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: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1206.864020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.864020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.866839 (E_RNA) where: Base-Base interactions energy: -838.675 where: short stacking energy: -324.030 Base-Backbone interact. energy: 1.718 local terms energy: -370.909638 where: bonds (distance) C4'-P energy: -80.444 bonds (distance) P-C4' energy: -74.711 flat angles C4'-P-C4' energy: -87.937 flat angles P-C4'-P energy: -43.695 tors. eta vs tors. theta energy: -84.122 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1085.264992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.264992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.218604 (E_RNA) where: Base-Base interactions energy: -724.822 where: short stacking energy: -286.356 Base-Backbone interact. energy: 3.244 local terms energy: -371.640456 where: bonds (distance) C4'-P energy: -93.753 bonds (distance) P-C4' energy: -80.645 flat angles C4'-P-C4' energy: -88.425 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -71.065 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -990.506726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.506726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.441316 (E_RNA) where: Base-Base interactions energy: -657.001 where: short stacking energy: -254.954 Base-Backbone interact. energy: -3.792 local terms energy: -341.648913 where: bonds (distance) C4'-P energy: -75.329 bonds (distance) P-C4' energy: -90.599 flat angles C4'-P-C4' energy: -65.780 flat angles P-C4'-P energy: -49.279 tors. eta vs tors. theta energy: -60.662 Dist. restrs. and SS energy: 11.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1670.951502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.951502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.138309 (E_RNA) where: Base-Base interactions energy: -1196.989 where: short stacking energy: -460.445 Base-Backbone interact. energy: -1.317 local terms energy: -477.832002 where: bonds (distance) C4'-P energy: -77.934 bonds (distance) P-C4' energy: -103.352 flat angles C4'-P-C4' energy: -105.492 flat angles P-C4'-P energy: -64.755 tors. eta vs tors. theta energy: -126.299 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: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1645.664182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.664182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.657776 (E_RNA) where: Base-Base interactions energy: -1159.522 where: short stacking energy: -448.212 Base-Backbone interact. energy: -2.474 local terms energy: -484.661158 where: bonds (distance) C4'-P energy: -90.680 bonds (distance) P-C4' energy: -90.452 flat angles C4'-P-C4' energy: -104.974 flat angles P-C4'-P energy: -63.606 tors. eta vs tors. theta energy: -134.949 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1515.886399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.886399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.551309 (E_RNA) where: Base-Base interactions energy: -1063.216 where: short stacking energy: -408.754 Base-Backbone interact. energy: -1.152 local terms energy: -452.183005 where: bonds (distance) C4'-P energy: -87.459 bonds (distance) P-C4' energy: -99.274 flat angles C4'-P-C4' energy: -90.063 flat angles P-C4'-P energy: -54.469 tors. eta vs tors. theta energy: -120.918 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1462.278110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.278110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.229017 (E_RNA) where: Base-Base interactions energy: -1038.105 where: short stacking energy: -390.785 Base-Backbone interact. energy: 0.686 local terms energy: -425.810638 where: bonds (distance) C4'-P energy: -79.457 bonds (distance) P-C4' energy: -79.104 flat angles C4'-P-C4' energy: -104.242 flat angles P-C4'-P energy: -50.693 tors. eta vs tors. theta energy: -112.315 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1358.526888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.526888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.882290 (E_RNA) where: Base-Base interactions energy: -948.290 where: short stacking energy: -361.171 Base-Backbone interact. energy: -2.223 local terms energy: -409.369044 where: bonds (distance) C4'-P energy: -82.586 bonds (distance) P-C4' energy: -86.397 flat angles C4'-P-C4' energy: -91.207 flat angles P-C4'-P energy: -53.931 tors. eta vs tors. theta energy: -95.248 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1342.228504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.228504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.646440 (E_RNA) where: Base-Base interactions energy: -940.065 where: short stacking energy: -389.864 Base-Backbone interact. energy: -2.547 local terms energy: -404.034404 where: bonds (distance) C4'-P energy: -85.331 bonds (distance) P-C4' energy: -84.077 flat angles C4'-P-C4' energy: -80.165 flat angles P-C4'-P energy: -48.929 tors. eta vs tors. theta energy: -105.533 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1202.875084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.875084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.588233 (E_RNA) where: Base-Base interactions energy: -834.493 where: short stacking energy: -309.929 Base-Backbone interact. energy: -1.535 local terms energy: -382.560392 where: bonds (distance) C4'-P energy: -64.563 bonds (distance) P-C4' energy: -83.064 flat angles C4'-P-C4' energy: -97.819 flat angles P-C4'-P energy: -59.540 tors. eta vs tors. theta energy: -77.574 Dist. restrs. and SS energy: 15.713 (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: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1248.478559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.478559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.688846 (E_RNA) where: Base-Base interactions energy: -894.919 where: short stacking energy: -350.204 Base-Backbone interact. energy: -0.881 local terms energy: -353.888672 where: bonds (distance) C4'-P energy: -60.585 bonds (distance) P-C4' energy: -71.906 flat angles C4'-P-C4' energy: -84.800 flat angles P-C4'-P energy: -59.790 tors. eta vs tors. theta energy: -76.807 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1091.052192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.052192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.973972 (E_RNA) where: Base-Base interactions energy: -755.856 where: short stacking energy: -303.573 Base-Backbone interact. energy: 4.893 local terms energy: -348.011072 where: bonds (distance) C4'-P energy: -84.710 bonds (distance) P-C4' energy: -76.468 flat angles C4'-P-C4' energy: -75.225 flat angles P-C4'-P energy: -48.519 tors. eta vs tors. theta energy: -63.090 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: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1017.261275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.261275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.843385 (E_RNA) where: Base-Base interactions energy: -675.521 where: short stacking energy: -265.949 Base-Backbone interact. energy: -2.160 local terms energy: -350.161893 where: bonds (distance) C4'-P energy: -70.684 bonds (distance) P-C4' energy: -86.422 flat angles C4'-P-C4' energy: -68.960 flat angles P-C4'-P energy: -51.223 tors. eta vs tors. theta energy: -72.872 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: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1686.335051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.335051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.521600 (E_RNA) where: Base-Base interactions energy: -1194.289 where: short stacking energy: -450.180 Base-Backbone interact. energy: -2.920 local terms energy: -493.311887 where: bonds (distance) C4'-P energy: -84.166 bonds (distance) P-C4' energy: -97.638 flat angles C4'-P-C4' energy: -101.847 flat angles P-C4'-P energy: -79.270 tors. eta vs tors. theta energy: -130.391 Dist. restrs. and SS energy: 4.187 (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: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1626.835274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.835274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.097898 (E_RNA) where: Base-Base interactions energy: -1153.836 where: short stacking energy: -444.742 Base-Backbone interact. energy: 0.358 local terms energy: -474.620160 where: bonds (distance) C4'-P energy: -91.931 bonds (distance) P-C4' energy: -87.167 flat angles C4'-P-C4' energy: -109.720 flat angles P-C4'-P energy: -58.495 tors. eta vs tors. theta energy: -127.307 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: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1525.139398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.139398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.173451 (E_RNA) where: Base-Base interactions energy: -1056.728 where: short stacking energy: -407.343 Base-Backbone interact. energy: -1.624 local terms energy: -467.821645 where: bonds (distance) C4'-P energy: -101.890 bonds (distance) P-C4' energy: -82.260 flat angles C4'-P-C4' energy: -99.709 flat angles P-C4'-P energy: -62.620 tors. eta vs tors. theta energy: -121.342 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1462.965526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.965526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.646555 (E_RNA) where: Base-Base interactions energy: -1027.287 where: short stacking energy: -404.650 Base-Backbone interact. energy: 1.054 local terms energy: -437.414091 where: bonds (distance) C4'-P energy: -77.886 bonds (distance) P-C4' energy: -94.534 flat angles C4'-P-C4' energy: -100.646 flat angles P-C4'-P energy: -57.476 tors. eta vs tors. theta energy: -106.872 Dist. restrs. and SS energy: 0.681 (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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1357.925483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.925483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.684015 (E_RNA) where: Base-Base interactions energy: -958.947 where: short stacking energy: -391.988 Base-Backbone interact. energy: 0.660 local terms energy: -406.396896 where: bonds (distance) C4'-P energy: -71.237 bonds (distance) P-C4' energy: -73.667 flat angles C4'-P-C4' energy: -88.421 flat angles P-C4'-P energy: -67.598 tors. eta vs tors. theta energy: -105.474 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1291.746010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.746010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.698421 (E_RNA) where: Base-Base interactions energy: -895.580 where: short stacking energy: -348.326 Base-Backbone interact. energy: -3.908 local terms energy: -394.210666 where: bonds (distance) C4'-P energy: -81.758 bonds (distance) P-C4' energy: -84.056 flat angles C4'-P-C4' energy: -77.079 flat angles P-C4'-P energy: -65.862 tors. eta vs tors. theta energy: -85.456 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1261.133182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.133182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.153141 (E_RNA) where: Base-Base interactions energy: -892.330 where: short stacking energy: -353.038 Base-Backbone interact. energy: -3.405 local terms energy: -366.417827 where: bonds (distance) C4'-P energy: -74.407 bonds (distance) P-C4' energy: -73.841 flat angles C4'-P-C4' energy: -81.570 flat angles P-C4'-P energy: -49.462 tors. eta vs tors. theta energy: -87.137 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1172.484800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.484800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.640591 (E_RNA) where: Base-Base interactions energy: -797.931 where: short stacking energy: -303.287 Base-Backbone interact. energy: 0.092 local terms energy: -387.801635 where: bonds (distance) C4'-P energy: -88.531 bonds (distance) P-C4' energy: -75.800 flat angles C4'-P-C4' energy: -98.198 flat angles P-C4'-P energy: -59.499 tors. eta vs tors. theta energy: -65.773 Dist. restrs. and SS energy: 13.156 (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: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1057.931268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.931268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.491993 (E_RNA) where: Base-Base interactions energy: -740.192 where: short stacking energy: -307.528 Base-Backbone interact. energy: -2.724 local terms energy: -324.576622 where: bonds (distance) C4'-P energy: -60.613 bonds (distance) P-C4' energy: -76.280 flat angles C4'-P-C4' energy: -87.953 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -62.192 Dist. restrs. and SS energy: 9.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1043.360831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.360831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.048962 (E_RNA) where: Base-Base interactions energy: -710.570 where: short stacking energy: -293.047 Base-Backbone interact. energy: 4.518 local terms energy: -342.996632 where: bonds (distance) C4'-P energy: -75.952 bonds (distance) P-C4' energy: -83.978 flat angles C4'-P-C4' energy: -80.547 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -62.286 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: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1676.272469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.272469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.933903 (E_RNA) where: Base-Base interactions energy: -1185.818 where: short stacking energy: -450.657 Base-Backbone interact. energy: -4.209 local terms energy: -490.907675 where: bonds (distance) C4'-P energy: -91.307 bonds (distance) P-C4' energy: -86.787 flat angles C4'-P-C4' energy: -111.562 flat angles P-C4'-P energy: -71.395 tors. eta vs tors. theta energy: -129.856 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: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1640.695491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.695491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.925815 (E_RNA) where: Base-Base interactions energy: -1162.739 where: short stacking energy: -455.094 Base-Backbone interact. energy: 0.229 local terms energy: -479.416199 where: bonds (distance) C4'-P energy: -82.585 bonds (distance) P-C4' energy: -95.015 flat angles C4'-P-C4' energy: -105.326 flat angles P-C4'-P energy: -71.938 tors. eta vs tors. theta energy: -124.552 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1535.411471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.411471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.077665 (E_RNA) where: Base-Base interactions energy: -1074.740 where: short stacking energy: -410.099 Base-Backbone interact. energy: -0.535 local terms energy: -460.802417 where: bonds (distance) C4'-P energy: -79.341 bonds (distance) P-C4' energy: -92.884 flat angles C4'-P-C4' energy: -104.127 flat angles P-C4'-P energy: -65.845 tors. eta vs tors. theta energy: -118.605 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1462.393020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.393020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.263484 (E_RNA) where: Base-Base interactions energy: -1051.590 where: short stacking energy: -400.469 Base-Backbone interact. energy: 1.678 local terms energy: -413.351237 where: bonds (distance) C4'-P energy: -78.828 bonds (distance) P-C4' energy: -85.418 flat angles C4'-P-C4' energy: -96.223 flat angles P-C4'-P energy: -50.315 tors. eta vs tors. theta energy: -102.568 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: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1343.360677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.360677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.233972 (E_RNA) where: Base-Base interactions energy: -937.325 where: short stacking energy: -376.717 Base-Backbone interact. energy: -3.225 local terms energy: -410.684045 where: bonds (distance) C4'-P energy: -81.268 bonds (distance) P-C4' energy: -90.253 flat angles C4'-P-C4' energy: -81.131 flat angles P-C4'-P energy: -63.792 tors. eta vs tors. theta energy: -94.239 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: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1299.502938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.502938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.875804 (E_RNA) where: Base-Base interactions energy: -906.526 where: short stacking energy: -349.489 Base-Backbone interact. energy: -2.994 local terms energy: -391.355563 where: bonds (distance) C4'-P energy: -75.504 bonds (distance) P-C4' energy: -72.177 flat angles C4'-P-C4' energy: -95.164 flat angles P-C4'-P energy: -71.020 tors. eta vs tors. theta energy: -77.490 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1274.263589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.263589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.297219 (E_RNA) where: Base-Base interactions energy: -895.773 where: short stacking energy: -324.034 Base-Backbone interact. energy: 7.804 local terms energy: -387.328143 where: bonds (distance) C4'-P energy: -75.592 bonds (distance) P-C4' energy: -92.633 flat angles C4'-P-C4' energy: -82.805 flat angles P-C4'-P energy: -56.626 tors. eta vs tors. theta energy: -79.671 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1145.196686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.196686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.943763 (E_RNA) where: Base-Base interactions energy: -795.803 where: short stacking energy: -327.356 Base-Backbone interact. energy: -5.842 local terms energy: -349.298893 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -77.115 flat angles C4'-P-C4' energy: -91.148 flat angles P-C4'-P energy: -60.070 tors. eta vs tors. theta energy: -66.626 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: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1086.539354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.539354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.024452 (E_RNA) where: Base-Base interactions energy: -754.751 where: short stacking energy: -285.307 Base-Backbone interact. energy: -0.929 local terms energy: -344.344652 where: bonds (distance) C4'-P energy: -74.856 bonds (distance) P-C4' energy: -76.340 flat angles C4'-P-C4' energy: -77.962 flat angles P-C4'-P energy: -48.646 tors. eta vs tors. theta energy: -66.541 Dist. restrs. and SS energy: 13.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1070.765621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.765621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.065345 (E_RNA) where: Base-Base interactions energy: -764.066 where: short stacking energy: -293.605 Base-Backbone interact. energy: 0.356 local terms energy: -311.355119 where: bonds (distance) C4'-P energy: -70.695 bonds (distance) P-C4' energy: -78.786 flat angles C4'-P-C4' energy: -65.770 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -54.467 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1681.085487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.085487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.521624 (E_RNA) where: Base-Base interactions energy: -1206.606 where: short stacking energy: -445.803 Base-Backbone interact. energy: -2.998 local terms energy: -476.917455 where: bonds (distance) C4'-P energy: -87.787 bonds (distance) P-C4' energy: -91.066 flat angles C4'-P-C4' energy: -109.421 flat angles P-C4'-P energy: -68.645 tors. eta vs tors. theta energy: -119.999 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1627.788645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.788645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.844565 (E_RNA) where: Base-Base interactions energy: -1142.401 where: short stacking energy: -435.571 Base-Backbone interact. energy: -2.779 local terms energy: -483.664752 where: bonds (distance) C4'-P energy: -93.076 bonds (distance) P-C4' energy: -97.388 flat angles C4'-P-C4' energy: -103.087 flat angles P-C4'-P energy: -64.407 tors. eta vs tors. theta energy: -125.706 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1535.412344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.412344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.270329 (E_RNA) where: Base-Base interactions energy: -1094.348 where: short stacking energy: -413.250 Base-Backbone interact. energy: 1.232 local terms energy: -443.154433 where: bonds (distance) C4'-P energy: -83.480 bonds (distance) P-C4' energy: -81.314 flat angles C4'-P-C4' energy: -94.859 flat angles P-C4'-P energy: -72.367 tors. eta vs tors. theta energy: -111.135 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: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1442.149648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.149648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.591127 (E_RNA) where: Base-Base interactions energy: -1023.553 where: short stacking energy: -398.122 Base-Backbone interact. energy: -2.140 local terms energy: -416.897508 where: bonds (distance) C4'-P energy: -83.991 bonds (distance) P-C4' energy: -82.817 flat angles C4'-P-C4' energy: -90.061 flat angles P-C4'-P energy: -55.364 tors. eta vs tors. theta energy: -104.665 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1345.517712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.517712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.016974 (E_RNA) where: Base-Base interactions energy: -932.403 where: short stacking energy: -367.271 Base-Backbone interact. energy: 1.314 local terms energy: -424.927949 where: bonds (distance) C4'-P energy: -84.427 bonds (distance) P-C4' energy: -89.049 flat angles C4'-P-C4' energy: -94.412 flat angles P-C4'-P energy: -50.983 tors. eta vs tors. theta energy: -106.057 Dist. restrs. and SS energy: 10.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1286.404717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.404717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.532831 (E_RNA) where: Base-Base interactions energy: -904.076 where: short stacking energy: -338.330 Base-Backbone interact. energy: 0.696 local terms energy: -384.153111 where: bonds (distance) C4'-P energy: -81.649 bonds (distance) P-C4' energy: -83.378 flat angles C4'-P-C4' energy: -83.034 flat angles P-C4'-P energy: -56.687 tors. eta vs tors. theta energy: -79.405 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1279.973770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.973770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.813684 (E_RNA) where: Base-Base interactions energy: -897.357 where: short stacking energy: -340.161 Base-Backbone interact. energy: 8.706 local terms energy: -392.162818 where: bonds (distance) C4'-P energy: -77.500 bonds (distance) P-C4' energy: -82.755 flat angles C4'-P-C4' energy: -90.532 flat angles P-C4'-P energy: -50.969 tors. eta vs tors. theta energy: -90.407 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1155.777467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.777467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.169627 (E_RNA) where: Base-Base interactions energy: -801.076 where: short stacking energy: -328.269 Base-Backbone interact. energy: -2.612 local terms energy: -359.481259 where: bonds (distance) C4'-P energy: -72.127 bonds (distance) P-C4' energy: -62.444 flat angles C4'-P-C4' energy: -82.859 flat angles P-C4'-P energy: -53.632 tors. eta vs tors. theta energy: -88.419 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: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1058.904221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.904221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.932765 (E_RNA) where: Base-Base interactions energy: -727.180 where: short stacking energy: -289.039 Base-Backbone interact. energy: -1.899 local terms energy: -337.853813 where: bonds (distance) C4'-P energy: -65.286 bonds (distance) P-C4' energy: -78.950 flat angles C4'-P-C4' energy: -75.343 flat angles P-C4'-P energy: -52.193 tors. eta vs tors. theta energy: -66.080 Dist. restrs. and SS energy: 8.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1077.474609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.474609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.106604 (E_RNA) where: Base-Base interactions energy: -746.715 where: short stacking energy: -296.995 Base-Backbone interact. energy: -3.285 local terms energy: -345.106542 where: bonds (distance) C4'-P energy: -73.645 bonds (distance) P-C4' energy: -80.828 flat angles C4'-P-C4' energy: -80.611 flat angles P-C4'-P energy: -44.788 tors. eta vs tors. theta energy: -65.235 Dist. restrs. and SS energy: 17.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1696.859188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.859188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.339250 (E_RNA) where: Base-Base interactions energy: -1197.876 where: short stacking energy: -441.623 Base-Backbone interact. energy: -3.151 local terms energy: -501.312860 where: bonds (distance) C4'-P energy: -89.584 bonds (distance) P-C4' energy: -110.395 flat angles C4'-P-C4' energy: -113.873 flat angles P-C4'-P energy: -66.526 tors. eta vs tors. theta energy: -120.935 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: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1623.547762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.547762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.115901 (E_RNA) where: Base-Base interactions energy: -1163.243 where: short stacking energy: -448.433 Base-Backbone interact. energy: 1.144 local terms energy: -464.017175 where: bonds (distance) C4'-P energy: -95.915 bonds (distance) P-C4' energy: -85.582 flat angles C4'-P-C4' energy: -96.430 flat angles P-C4'-P energy: -59.242 tors. eta vs tors. theta energy: -126.848 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1542.998348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.998348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.195571 (E_RNA) where: Base-Base interactions energy: -1102.739 where: short stacking energy: -441.790 Base-Backbone interact. energy: -1.714 local terms energy: -439.742332 where: bonds (distance) C4'-P energy: -70.668 bonds (distance) P-C4' energy: -85.236 flat angles C4'-P-C4' energy: -99.586 flat angles P-C4'-P energy: -60.218 tors. eta vs tors. theta energy: -124.035 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1414.995805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.995805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.857670 (E_RNA) where: Base-Base interactions energy: -986.952 where: short stacking energy: -393.938 Base-Backbone interact. energy: 2.127 local terms energy: -431.032822 where: bonds (distance) C4'-P energy: -82.945 bonds (distance) P-C4' energy: -83.090 flat angles C4'-P-C4' energy: -98.426 flat angles P-C4'-P energy: -59.504 tors. eta vs tors. theta energy: -107.068 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1366.935899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.935899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.809507 (E_RNA) where: Base-Base interactions energy: -965.629 where: short stacking energy: -373.695 Base-Backbone interact. energy: -3.230 local terms energy: -405.951091 where: bonds (distance) C4'-P energy: -72.397 bonds (distance) P-C4' energy: -81.544 flat angles C4'-P-C4' energy: -90.184 flat angles P-C4'-P energy: -54.760 tors. eta vs tors. theta energy: -107.067 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1298.630017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.630017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.994280 (E_RNA) where: Base-Base interactions energy: -907.180 where: short stacking energy: -361.275 Base-Backbone interact. energy: -1.371 local terms energy: -395.443763 where: bonds (distance) C4'-P energy: -84.340 bonds (distance) P-C4' energy: -84.579 flat angles C4'-P-C4' energy: -80.338 flat angles P-C4'-P energy: -63.561 tors. eta vs tors. theta energy: -82.626 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1258.890239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.890239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.310701 (E_RNA) where: Base-Base interactions energy: -867.375 where: short stacking energy: -355.015 Base-Backbone interact. energy: 2.671 local terms energy: -395.606626 where: bonds (distance) C4'-P energy: -79.245 bonds (distance) P-C4' energy: -83.064 flat angles C4'-P-C4' energy: -89.422 flat angles P-C4'-P energy: -51.761 tors. eta vs tors. theta energy: -92.114 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: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1160.105558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.105558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.458964 (E_RNA) where: Base-Base interactions energy: -803.853 where: short stacking energy: -303.904 Base-Backbone interact. energy: -1.428 local terms energy: -360.178319 where: bonds (distance) C4'-P energy: -68.381 bonds (distance) P-C4' energy: -82.777 flat angles C4'-P-C4' energy: -83.347 flat angles P-C4'-P energy: -46.739 tors. eta vs tors. theta energy: -78.934 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1082.349392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.349392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.855165 (E_RNA) where: Base-Base interactions energy: -749.579 where: short stacking energy: -291.748 Base-Backbone interact. energy: 1.449 local terms energy: -337.724500 where: bonds (distance) C4'-P energy: -67.526 bonds (distance) P-C4' energy: -83.580 flat angles C4'-P-C4' energy: -81.701 flat angles P-C4'-P energy: -47.915 tors. eta vs tors. theta energy: -57.003 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1050.347325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.347325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.464112 (E_RNA) where: Base-Base interactions energy: -739.324 where: short stacking energy: -278.663 Base-Backbone interact. energy: 4.286 local terms energy: -332.426213 where: bonds (distance) C4'-P energy: -80.293 bonds (distance) P-C4' energy: -62.351 flat angles C4'-P-C4' energy: -78.422 flat angles P-C4'-P energy: -50.657 tors. eta vs tors. theta energy: -60.703 Dist. restrs. and SS energy: 17.117 (S_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: 360 Temperature: 0.900000 Total energy: -1661.848625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.848625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.110982 (E_RNA) where: Base-Base interactions energy: -1180.507 where: short stacking energy: -433.415 Base-Backbone interact. energy: -3.799 local terms energy: -481.805080 where: bonds (distance) C4'-P energy: -97.602 bonds (distance) P-C4' energy: -92.736 flat angles C4'-P-C4' energy: -110.668 flat angles P-C4'-P energy: -65.623 tors. eta vs tors. theta energy: -115.175 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1634.247370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.247370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.489942 (E_RNA) where: Base-Base interactions energy: -1164.014 where: short stacking energy: -444.023 Base-Backbone interact. energy: -2.552 local terms energy: -469.923960 where: bonds (distance) C4'-P energy: -76.904 bonds (distance) P-C4' energy: -89.713 flat angles C4'-P-C4' energy: -102.629 flat angles P-C4'-P energy: -67.771 tors. eta vs tors. theta energy: -132.907 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1530.590627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.590627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.838359 (E_RNA) where: Base-Base interactions energy: -1081.286 where: short stacking energy: -399.733 Base-Backbone interact. energy: -2.437 local terms energy: -447.116112 where: bonds (distance) C4'-P energy: -92.187 bonds (distance) P-C4' energy: -90.657 flat angles C4'-P-C4' energy: -95.902 flat angles P-C4'-P energy: -64.251 tors. eta vs tors. theta energy: -104.119 Dist. restrs. and SS energy: 0.248 (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: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1414.465849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.465849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.286412 (E_RNA) where: Base-Base interactions energy: -1001.959 where: short stacking energy: -378.434 Base-Backbone interact. energy: 0.168 local terms energy: -413.495852 where: bonds (distance) C4'-P energy: -78.083 bonds (distance) P-C4' energy: -88.079 flat angles C4'-P-C4' energy: -94.987 flat angles P-C4'-P energy: -59.985 tors. eta vs tors. theta energy: -92.362 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: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1381.030214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.030214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.014829 (E_RNA) where: Base-Base interactions energy: -979.677 where: short stacking energy: -385.219 Base-Backbone interact. energy: 1.459 local terms energy: -411.797330 where: bonds (distance) C4'-P energy: -76.156 bonds (distance) P-C4' energy: -82.336 flat angles C4'-P-C4' energy: -94.561 flat angles P-C4'-P energy: -51.785 tors. eta vs tors. theta energy: -106.960 Dist. restrs. and SS energy: 8.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1283.571944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.571944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.929866 (E_RNA) where: Base-Base interactions energy: -913.739 where: short stacking energy: -350.368 Base-Backbone interact. energy: -1.569 local terms energy: -369.621750 where: bonds (distance) C4'-P energy: -71.342 bonds (distance) P-C4' energy: -75.508 flat angles C4'-P-C4' energy: -90.201 flat angles P-C4'-P energy: -51.021 tors. eta vs tors. theta energy: -81.550 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1261.784785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.784785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.245567 (E_RNA) where: Base-Base interactions energy: -877.874 where: short stacking energy: -347.769 Base-Backbone interact. energy: -0.728 local terms energy: -386.643943 where: bonds (distance) C4'-P energy: -72.258 bonds (distance) P-C4' energy: -92.717 flat angles C4'-P-C4' energy: -83.299 flat angles P-C4'-P energy: -55.242 tors. eta vs tors. theta energy: -83.127 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1165.328358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.328358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.352789 (E_RNA) where: Base-Base interactions energy: -817.595 where: short stacking energy: -303.452 Base-Backbone interact. energy: 0.112 local terms energy: -356.870072 where: bonds (distance) C4'-P energy: -81.695 bonds (distance) P-C4' energy: -76.320 flat angles C4'-P-C4' energy: -78.950 flat angles P-C4'-P energy: -46.242 tors. eta vs tors. theta energy: -73.663 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1075.008426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.008426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.390129 (E_RNA) where: Base-Base interactions energy: -739.963 where: short stacking energy: -274.349 Base-Backbone interact. energy: -2.608 local terms energy: -337.819007 where: bonds (distance) C4'-P energy: -73.017 bonds (distance) P-C4' energy: -82.686 flat angles C4'-P-C4' energy: -83.159 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -57.069 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1039.850542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.850542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.592308 (E_RNA) where: Base-Base interactions energy: -724.754 where: short stacking energy: -281.638 Base-Backbone interact. energy: 0.012 local terms energy: -333.850252 where: bonds (distance) C4'-P energy: -72.441 bonds (distance) P-C4' energy: -85.806 flat angles C4'-P-C4' energy: -67.809 flat angles P-C4'-P energy: -45.137 tors. eta vs tors. theta energy: -62.658 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: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1650.670157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.670157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.709859 (E_RNA) where: Base-Base interactions energy: -1187.853 where: short stacking energy: -459.100 Base-Backbone interact. energy: -2.282 local terms energy: -465.575279 where: bonds (distance) C4'-P energy: -85.705 bonds (distance) P-C4' energy: -80.349 flat angles C4'-P-C4' energy: -113.831 flat angles P-C4'-P energy: -60.118 tors. eta vs tors. theta energy: -125.572 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: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1656.485328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.485328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.210797 (E_RNA) where: Base-Base interactions energy: -1179.268 where: short stacking energy: -458.855 Base-Backbone interact. energy: 0.175 local terms energy: -478.117774 where: bonds (distance) C4'-P energy: -88.626 bonds (distance) P-C4' energy: -86.521 flat angles C4'-P-C4' energy: -107.860 flat angles P-C4'-P energy: -56.509 tors. eta vs tors. theta energy: -138.601 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1563.996178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.996178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.558204 (E_RNA) where: Base-Base interactions energy: -1106.904 where: short stacking energy: -411.388 Base-Backbone interact. energy: -4.184 local terms energy: -453.469967 where: bonds (distance) C4'-P energy: -89.334 bonds (distance) P-C4' energy: -80.657 flat angles C4'-P-C4' energy: -96.980 flat angles P-C4'-P energy: -71.819 tors. eta vs tors. theta energy: -114.680 Dist. restrs. and SS energy: 0.562 (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: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1429.502674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.502674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.661851 (E_RNA) where: Base-Base interactions energy: -1007.861 where: short stacking energy: -402.249 Base-Backbone interact. energy: 0.722 local terms energy: -423.522630 where: bonds (distance) C4'-P energy: -79.186 bonds (distance) P-C4' energy: -75.108 flat angles C4'-P-C4' energy: -95.708 flat angles P-C4'-P energy: -75.471 tors. eta vs tors. theta energy: -98.050 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: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1346.428550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.428550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.517369 (E_RNA) where: Base-Base interactions energy: -941.721 where: short stacking energy: -381.838 Base-Backbone interact. energy: -1.815 local terms energy: -406.981049 where: bonds (distance) C4'-P energy: -72.785 bonds (distance) P-C4' energy: -80.504 flat angles C4'-P-C4' energy: -80.338 flat angles P-C4'-P energy: -63.096 tors. eta vs tors. theta energy: -110.258 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: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1309.611750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.611750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.291444 (E_RNA) where: Base-Base interactions energy: -913.167 where: short stacking energy: -352.321 Base-Backbone interact. energy: -2.946 local terms energy: -398.177947 where: bonds (distance) C4'-P energy: -84.216 bonds (distance) P-C4' energy: -80.312 flat angles C4'-P-C4' energy: -93.861 flat angles P-C4'-P energy: -57.601 tors. eta vs tors. theta energy: -82.188 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: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1285.162083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.162083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.820137 (E_RNA) where: Base-Base interactions energy: -889.620 where: short stacking energy: -353.066 Base-Backbone interact. energy: 1.891 local terms energy: -399.091408 where: bonds (distance) C4'-P energy: -65.576 bonds (distance) P-C4' energy: -97.620 flat angles C4'-P-C4' energy: -83.397 flat angles P-C4'-P energy: -66.200 tors. eta vs tors. theta energy: -86.298 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: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1189.919116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.919116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.878449 (E_RNA) where: Base-Base interactions energy: -825.822 where: short stacking energy: -305.036 Base-Backbone interact. energy: -1.821 local terms energy: -370.234743 where: bonds (distance) C4'-P energy: -66.109 bonds (distance) P-C4' energy: -75.931 flat angles C4'-P-C4' energy: -97.319 flat angles P-C4'-P energy: -46.230 tors. eta vs tors. theta energy: -84.645 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: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1106.939039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.939039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.018357 (E_RNA) where: Base-Base interactions energy: -781.217 where: short stacking energy: -306.873 Base-Backbone interact. energy: -1.536 local terms energy: -331.264962 where: bonds (distance) C4'-P energy: -76.306 bonds (distance) P-C4' energy: -67.278 flat angles C4'-P-C4' energy: -80.983 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -66.371 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1032.181805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.181805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.298976 (E_RNA) where: Base-Base interactions energy: -703.497 where: short stacking energy: -282.780 Base-Backbone interact. energy: -1.294 local terms energy: -343.508220 where: bonds (distance) C4'-P energy: -75.128 bonds (distance) P-C4' energy: -79.259 flat angles C4'-P-C4' energy: -75.291 flat angles P-C4'-P energy: -51.986 tors. eta vs tors. theta energy: -61.845 Dist. restrs. and SS energy: 16.117 (S_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: 362 Temperature: 0.900000 Total energy: -1657.069030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.069030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.218092 (E_RNA) where: Base-Base interactions energy: -1173.743 where: short stacking energy: -448.281 Base-Backbone interact. energy: -1.238 local terms energy: -487.237155 where: bonds (distance) C4'-P energy: -101.426 bonds (distance) P-C4' energy: -85.906 flat angles C4'-P-C4' energy: -102.333 flat angles P-C4'-P energy: -74.189 tors. eta vs tors. theta energy: -123.384 Dist. restrs. and SS energy: 5.149 (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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1639.675608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.675608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.764796 (E_RNA) where: Base-Base interactions energy: -1174.216 where: short stacking energy: -461.683 Base-Backbone interact. energy: -3.272 local terms energy: -463.277016 where: bonds (distance) C4'-P energy: -79.535 bonds (distance) P-C4' energy: -86.773 flat angles C4'-P-C4' energy: -99.156 flat angles P-C4'-P energy: -64.170 tors. eta vs tors. theta energy: -133.643 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1546.441466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.441466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.468875 (E_RNA) where: Base-Base interactions energy: -1088.294 where: short stacking energy: -423.264 Base-Backbone interact. energy: -3.725 local terms energy: -455.450460 where: bonds (distance) C4'-P energy: -79.801 bonds (distance) P-C4' energy: -82.200 flat angles C4'-P-C4' energy: -108.919 flat angles P-C4'-P energy: -64.848 tors. eta vs tors. theta energy: -119.683 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1456.923516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.923516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.573683 (E_RNA) where: Base-Base interactions energy: -987.060 where: short stacking energy: -382.703 Base-Backbone interact. energy: -0.260 local terms energy: -470.253602 where: bonds (distance) C4'-P energy: -96.452 bonds (distance) P-C4' energy: -97.292 flat angles C4'-P-C4' energy: -97.962 flat angles P-C4'-P energy: -74.301 tors. eta vs tors. theta energy: -104.246 Dist. restrs. and SS energy: 0.650 (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: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1336.136302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.136302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.443030 (E_RNA) where: Base-Base interactions energy: -930.061 where: short stacking energy: -358.784 Base-Backbone interact. energy: -4.127 local terms energy: -404.254726 where: bonds (distance) C4'-P energy: -72.239 bonds (distance) P-C4' energy: -90.656 flat angles C4'-P-C4' energy: -103.835 flat angles P-C4'-P energy: -50.651 tors. eta vs tors. theta energy: -86.873 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: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1295.032266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.032266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.723297 (E_RNA) where: Base-Base interactions energy: -902.917 where: short stacking energy: -362.954 Base-Backbone interact. energy: -3.825 local terms energy: -392.980347 where: bonds (distance) C4'-P energy: -74.670 bonds (distance) P-C4' energy: -80.359 flat angles C4'-P-C4' energy: -88.195 flat angles P-C4'-P energy: -45.205 tors. eta vs tors. theta energy: -104.551 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: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1279.043510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.043510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.272894 (E_RNA) where: Base-Base interactions energy: -891.871 where: short stacking energy: -367.518 Base-Backbone interact. energy: -5.347 local terms energy: -383.055150 where: bonds (distance) C4'-P energy: -60.325 bonds (distance) P-C4' energy: -78.571 flat angles C4'-P-C4' energy: -89.737 flat angles P-C4'-P energy: -58.678 tors. eta vs tors. theta energy: -95.743 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1163.684172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.684172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.015985 (E_RNA) where: Base-Base interactions energy: -820.149 where: short stacking energy: -334.532 Base-Backbone interact. energy: 5.353 local terms energy: -357.220095 where: bonds (distance) C4'-P energy: -83.751 bonds (distance) P-C4' energy: -76.453 flat angles C4'-P-C4' energy: -74.984 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -79.780 Dist. restrs. and SS energy: 8.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1031.492648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.492648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.801263 (E_RNA) where: Base-Base interactions energy: -733.483 where: short stacking energy: -280.911 Base-Backbone interact. energy: 0.986 local terms energy: -305.304393 where: bonds (distance) C4'-P energy: -60.244 bonds (distance) P-C4' energy: -70.388 flat angles C4'-P-C4' energy: -74.184 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -66.182 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -989.836937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.836937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.345947 (E_RNA) where: Base-Base interactions energy: -682.971 where: short stacking energy: -276.045 Base-Backbone interact. energy: -3.129 local terms energy: -317.245640 where: bonds (distance) C4'-P energy: -80.364 bonds (distance) P-C4' energy: -83.068 flat angles C4'-P-C4' energy: -78.415 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 13.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1655.891371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.891371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.557442 (E_RNA) where: Base-Base interactions energy: -1188.306 where: short stacking energy: -448.266 Base-Backbone interact. energy: -1.876 local terms energy: -470.375252 where: bonds (distance) C4'-P energy: -96.004 bonds (distance) P-C4' energy: -87.637 flat angles C4'-P-C4' energy: -102.063 flat angles P-C4'-P energy: -61.465 tors. eta vs tors. theta energy: -123.207 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: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1622.977916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.977916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.947441 (E_RNA) where: Base-Base interactions energy: -1151.991 where: short stacking energy: -440.535 Base-Backbone interact. energy: 1.199 local terms energy: -473.155763 where: bonds (distance) C4'-P energy: -86.993 bonds (distance) P-C4' energy: -90.262 flat angles C4'-P-C4' energy: -107.112 flat angles P-C4'-P energy: -58.839 tors. eta vs tors. theta energy: -129.951 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1584.821486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.821486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.252739 (E_RNA) where: Base-Base interactions energy: -1113.226 where: short stacking energy: -453.436 Base-Backbone interact. energy: -0.025 local terms energy: -473.001647 where: bonds (distance) C4'-P energy: -73.045 bonds (distance) P-C4' energy: -88.454 flat angles C4'-P-C4' energy: -99.813 flat angles P-C4'-P energy: -70.926 tors. eta vs tors. theta energy: -140.764 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1420.324839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.324839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.927614 (E_RNA) where: Base-Base interactions energy: -993.794 where: short stacking energy: -397.017 Base-Backbone interact. energy: -0.890 local terms energy: -426.243014 where: bonds (distance) C4'-P energy: -79.631 bonds (distance) P-C4' energy: -85.646 flat angles C4'-P-C4' energy: -98.440 flat angles P-C4'-P energy: -65.290 tors. eta vs tors. theta energy: -97.235 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1369.956909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.956909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.469910 (E_RNA) where: Base-Base interactions energy: -960.641 where: short stacking energy: -383.845 Base-Backbone interact. energy: -1.527 local terms energy: -409.302062 where: bonds (distance) C4'-P energy: -90.090 bonds (distance) P-C4' energy: -85.036 flat angles C4'-P-C4' energy: -81.491 flat angles P-C4'-P energy: -62.348 tors. eta vs tors. theta energy: -90.336 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1315.933016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.933016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.280715 (E_RNA) where: Base-Base interactions energy: -932.548 where: short stacking energy: -356.332 Base-Backbone interact. energy: -3.047 local terms energy: -381.685936 where: bonds (distance) C4'-P energy: -68.467 bonds (distance) P-C4' energy: -89.723 flat angles C4'-P-C4' energy: -90.561 flat angles P-C4'-P energy: -50.681 tors. eta vs tors. theta energy: -82.254 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1269.572066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.572066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.513253 (E_RNA) where: Base-Base interactions energy: -876.324 where: short stacking energy: -359.578 Base-Backbone interact. energy: -1.774 local terms energy: -399.414634 where: bonds (distance) C4'-P energy: -86.086 bonds (distance) P-C4' energy: -71.839 flat angles C4'-P-C4' energy: -95.376 flat angles P-C4'-P energy: -52.927 tors. eta vs tors. theta energy: -93.188 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: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1196.213809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.213809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.698111 (E_RNA) where: Base-Base interactions energy: -822.435 where: short stacking energy: -328.193 Base-Backbone interact. energy: -3.536 local terms energy: -380.726631 where: bonds (distance) C4'-P energy: -79.261 bonds (distance) P-C4' energy: -84.759 flat angles C4'-P-C4' energy: -88.050 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -87.685 Dist. restrs. and SS energy: 10.484 (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: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1063.002241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.002241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.002768 (E_RNA) where: Base-Base interactions energy: -708.162 where: short stacking energy: -290.243 Base-Backbone interact. energy: -0.191 local terms energy: -358.650383 where: bonds (distance) C4'-P energy: -81.332 bonds (distance) P-C4' energy: -75.260 flat angles C4'-P-C4' energy: -90.405 flat angles P-C4'-P energy: -53.873 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -945.496049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.496049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.870904 (E_RNA) where: Base-Base interactions energy: -645.552 where: short stacking energy: -258.185 Base-Backbone interact. energy: -0.014 local terms energy: -313.304987 where: bonds (distance) C4'-P energy: -70.082 bonds (distance) P-C4' energy: -67.477 flat angles C4'-P-C4' energy: -70.134 flat angles P-C4'-P energy: -63.286 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 13.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1659.894565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.894565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.845552 (E_RNA) where: Base-Base interactions energy: -1166.474 where: short stacking energy: -427.299 Base-Backbone interact. energy: -1.598 local terms energy: -492.773640 where: bonds (distance) C4'-P energy: -92.541 bonds (distance) P-C4' energy: -104.062 flat angles C4'-P-C4' energy: -102.910 flat angles P-C4'-P energy: -64.157 tors. eta vs tors. theta energy: -129.104 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1629.348256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.348256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.803544 (E_RNA) where: Base-Base interactions energy: -1162.526 where: short stacking energy: -431.035 Base-Backbone interact. energy: -3.667 local terms energy: -468.609960 where: bonds (distance) C4'-P energy: -93.698 bonds (distance) P-C4' energy: -80.444 flat angles C4'-P-C4' energy: -107.391 flat angles P-C4'-P energy: -69.031 tors. eta vs tors. theta energy: -118.045 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: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1584.281837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.281837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.982123 (E_RNA) where: Base-Base interactions energy: -1133.631 where: short stacking energy: -429.052 Base-Backbone interact. energy: -1.163 local terms energy: -450.188060 where: bonds (distance) C4'-P energy: -79.916 bonds (distance) P-C4' energy: -93.341 flat angles C4'-P-C4' energy: -99.924 flat angles P-C4'-P energy: -55.316 tors. eta vs tors. theta energy: -121.690 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1424.830460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.830460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.681357 (E_RNA) where: Base-Base interactions energy: -1025.611 where: short stacking energy: -392.007 Base-Backbone interact. energy: -1.921 local terms energy: -399.149648 where: bonds (distance) C4'-P energy: -80.967 bonds (distance) P-C4' energy: -84.493 flat angles C4'-P-C4' energy: -97.428 flat angles P-C4'-P energy: -49.172 tors. eta vs tors. theta energy: -87.089 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1361.576669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.576669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.693695 (E_RNA) where: Base-Base interactions energy: -953.859 where: short stacking energy: -377.042 Base-Backbone interact. energy: -1.749 local terms energy: -407.085468 where: bonds (distance) C4'-P energy: -73.586 bonds (distance) P-C4' energy: -82.473 flat angles C4'-P-C4' energy: -89.571 flat angles P-C4'-P energy: -57.485 tors. eta vs tors. theta energy: -103.971 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1298.044048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.044048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.774670 (E_RNA) where: Base-Base interactions energy: -902.687 where: short stacking energy: -347.590 Base-Backbone interact. energy: -3.117 local terms energy: -394.970229 where: bonds (distance) C4'-P energy: -82.209 bonds (distance) P-C4' energy: -84.764 flat angles C4'-P-C4' energy: -87.601 flat angles P-C4'-P energy: -57.603 tors. eta vs tors. theta energy: -82.793 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: 364 Temperature: 1.200000 Total energy: -1249.700192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.700192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.204318 (E_RNA) where: Base-Base interactions energy: -878.582 where: short stacking energy: -337.400 Base-Backbone interact. energy: 1.430 local terms energy: -375.052247 where: bonds (distance) C4'-P energy: -66.877 bonds (distance) P-C4' energy: -82.685 flat angles C4'-P-C4' energy: -85.665 flat angles P-C4'-P energy: -55.722 tors. eta vs tors. theta energy: -84.103 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1106.064371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.064371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.112189 (E_RNA) where: Base-Base interactions energy: -787.740 where: short stacking energy: -302.059 Base-Backbone interact. energy: 4.008 local terms energy: -340.379725 where: bonds (distance) C4'-P energy: -70.799 bonds (distance) P-C4' energy: -75.095 flat angles C4'-P-C4' energy: -77.729 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -78.660 Dist. restrs. and SS energy: 18.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1113.356978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.356978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.336158 (E_RNA) where: Base-Base interactions energy: -746.848 where: short stacking energy: -287.809 Base-Backbone interact. energy: -3.114 local terms energy: -368.374364 where: bonds (distance) C4'-P energy: -77.433 bonds (distance) P-C4' energy: -76.429 flat angles C4'-P-C4' energy: -91.374 flat angles P-C4'-P energy: -58.109 tors. eta vs tors. theta energy: -65.029 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: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -991.348865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.348865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.652630 (E_RNA) where: Base-Base interactions energy: -673.647 where: short stacking energy: -279.523 Base-Backbone interact. energy: -1.583 local terms energy: -330.423006 where: bonds (distance) C4'-P energy: -77.424 bonds (distance) P-C4' energy: -79.306 flat angles C4'-P-C4' energy: -71.637 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -59.789 Dist. restrs. and SS energy: 14.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1667.891871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.891871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.819650 (E_RNA) where: Base-Base interactions energy: -1186.919 where: short stacking energy: -463.544 Base-Backbone interact. energy: -3.380 local terms energy: -479.520903 where: bonds (distance) C4'-P energy: -89.462 bonds (distance) P-C4' energy: -95.220 flat angles C4'-P-C4' energy: -100.281 flat angles P-C4'-P energy: -58.266 tors. eta vs tors. theta energy: -136.293 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: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1588.163330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.163330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.449484 (E_RNA) where: Base-Base interactions energy: -1113.138 where: short stacking energy: -439.361 Base-Backbone interact. energy: -2.667 local terms energy: -477.644390 where: bonds (distance) C4'-P energy: -94.660 bonds (distance) P-C4' energy: -91.960 flat angles C4'-P-C4' energy: -104.663 flat angles P-C4'-P energy: -66.195 tors. eta vs tors. theta energy: -120.167 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1583.583501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.583501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.455145 (E_RNA) where: Base-Base interactions energy: -1117.077 where: short stacking energy: -436.054 Base-Backbone interact. energy: -1.718 local terms energy: -465.660584 where: bonds (distance) C4'-P energy: -87.550 bonds (distance) P-C4' energy: -81.700 flat angles C4'-P-C4' energy: -102.542 flat angles P-C4'-P energy: -67.724 tors. eta vs tors. theta energy: -126.144 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1450.199374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.199374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.718020 (E_RNA) where: Base-Base interactions energy: -1009.387 where: short stacking energy: -398.995 Base-Backbone interact. energy: 5.457 local terms energy: -446.788199 where: bonds (distance) C4'-P energy: -97.675 bonds (distance) P-C4' energy: -84.035 flat angles C4'-P-C4' energy: -99.029 flat angles P-C4'-P energy: -69.526 tors. eta vs tors. theta energy: -96.523 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1374.943474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.943474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.643767 (E_RNA) where: Base-Base interactions energy: -981.628 where: short stacking energy: -389.326 Base-Backbone interact. energy: -1.473 local terms energy: -393.543457 where: bonds (distance) C4'-P energy: -76.180 bonds (distance) P-C4' energy: -86.633 flat angles C4'-P-C4' energy: -77.738 flat angles P-C4'-P energy: -65.455 tors. eta vs tors. theta energy: -87.537 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1331.747775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.747775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.607751 (E_RNA) where: Base-Base interactions energy: -937.138 where: short stacking energy: -381.420 Base-Backbone interact. energy: -5.654 local terms energy: -389.815755 where: bonds (distance) C4'-P energy: -78.153 bonds (distance) P-C4' energy: -69.653 flat angles C4'-P-C4' energy: -99.548 flat angles P-C4'-P energy: -51.073 tors. eta vs tors. theta energy: -91.388 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1244.366516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.366516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.420773 (E_RNA) where: Base-Base interactions energy: -863.032 where: short stacking energy: -332.903 Base-Backbone interact. energy: 4.392 local terms energy: -396.781154 where: bonds (distance) C4'-P energy: -71.321 bonds (distance) P-C4' energy: -71.877 flat angles C4'-P-C4' energy: -95.215 flat angles P-C4'-P energy: -61.654 tors. eta vs tors. theta energy: -96.714 Dist. restrs. and SS energy: 11.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1108.077036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.077036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.867329 (E_RNA) where: Base-Base interactions energy: -782.090 where: short stacking energy: -313.422 Base-Backbone interact. energy: -1.451 local terms energy: -332.326700 where: bonds (distance) C4'-P energy: -79.346 bonds (distance) P-C4' energy: -70.600 flat angles C4'-P-C4' energy: -80.674 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -60.729 Dist. restrs. and SS energy: 7.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1082.354993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.354993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.542057 (E_RNA) where: Base-Base interactions energy: -762.582 where: short stacking energy: -308.377 Base-Backbone interact. energy: 3.344 local terms energy: -335.304166 where: bonds (distance) C4'-P energy: -85.888 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -74.511 flat angles P-C4'-P energy: -50.206 tors. eta vs tors. theta energy: -63.531 Dist. restrs. and SS energy: 12.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1017.940130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.940130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.786879 (E_RNA) where: Base-Base interactions energy: -720.538 where: short stacking energy: -283.432 Base-Backbone interact. energy: -1.535 local terms energy: -308.713392 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -73.730 flat angles C4'-P-C4' energy: -67.196 flat angles P-C4'-P energy: -47.707 tors. eta vs tors. theta energy: -65.816 Dist. restrs. and SS energy: 12.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1674.496150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.496150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.755129 (E_RNA) where: Base-Base interactions energy: -1207.635 where: short stacking energy: -469.311 Base-Backbone interact. energy: 5.407 local terms energy: -474.526870 where: bonds (distance) C4'-P energy: -83.177 bonds (distance) P-C4' energy: -93.997 flat angles C4'-P-C4' energy: -102.862 flat angles P-C4'-P energy: -65.129 tors. eta vs tors. theta energy: -129.362 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1576.658886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.658886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.604770 (E_RNA) where: Base-Base interactions energy: -1110.336 where: short stacking energy: -440.599 Base-Backbone interact. energy: -2.728 local terms energy: -467.541051 where: bonds (distance) C4'-P energy: -84.914 bonds (distance) P-C4' energy: -80.126 flat angles C4'-P-C4' energy: -104.467 flat angles P-C4'-P energy: -69.178 tors. eta vs tors. theta energy: -128.856 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1584.833069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.833069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.801634 (E_RNA) where: Base-Base interactions energy: -1122.367 where: short stacking energy: -424.392 Base-Backbone interact. energy: -1.152 local terms energy: -462.282657 where: bonds (distance) C4'-P energy: -83.228 bonds (distance) P-C4' energy: -80.164 flat angles C4'-P-C4' energy: -107.653 flat angles P-C4'-P energy: -67.647 tors. eta vs tors. theta energy: -123.592 Dist. restrs. and SS energy: 0.969 (S_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: 366 Temperature: 1.050000 Total energy: -1408.731020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.731020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.737035 (E_RNA) where: Base-Base interactions energy: -986.189 where: short stacking energy: -388.824 Base-Backbone interact. energy: -0.897 local terms energy: -422.651554 where: bonds (distance) C4'-P energy: -76.346 bonds (distance) P-C4' energy: -85.105 flat angles C4'-P-C4' energy: -89.821 flat angles P-C4'-P energy: -74.576 tors. eta vs tors. theta energy: -96.803 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1383.072046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.072046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.916242 (E_RNA) where: Base-Base interactions energy: -972.229 where: short stacking energy: -371.533 Base-Backbone interact. energy: -2.183 local terms energy: -409.504434 where: bonds (distance) C4'-P energy: -78.229 bonds (distance) P-C4' energy: -81.321 flat angles C4'-P-C4' energy: -92.846 flat angles P-C4'-P energy: -57.671 tors. eta vs tors. theta energy: -99.438 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1325.936889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.936889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.369906 (E_RNA) where: Base-Base interactions energy: -946.551 where: short stacking energy: -364.647 Base-Backbone interact. energy: -2.120 local terms energy: -378.699220 where: bonds (distance) C4'-P energy: -74.137 bonds (distance) P-C4' energy: -78.118 flat angles C4'-P-C4' energy: -85.950 flat angles P-C4'-P energy: -52.560 tors. eta vs tors. theta energy: -87.934 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: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1270.298128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.298128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.763561 (E_RNA) where: Base-Base interactions energy: -893.639 where: short stacking energy: -377.015 Base-Backbone interact. energy: -3.647 local terms energy: -383.477507 where: bonds (distance) C4'-P energy: -68.689 bonds (distance) P-C4' energy: -79.726 flat angles C4'-P-C4' energy: -88.108 flat angles P-C4'-P energy: -46.385 tors. eta vs tors. theta energy: -100.569 Dist. restrs. and SS energy: 10.465 (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: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1099.067114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.067114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.130304 (E_RNA) where: Base-Base interactions energy: -766.876 where: short stacking energy: -298.124 Base-Backbone interact. energy: 1.061 local terms energy: -338.314874 where: bonds (distance) C4'-P energy: -83.310 bonds (distance) P-C4' energy: -80.168 flat angles C4'-P-C4' energy: -58.020 flat angles P-C4'-P energy: -43.741 tors. eta vs tors. theta energy: -73.077 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1029.450342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.450342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.819929 (E_RNA) where: Base-Base interactions energy: -740.517 where: short stacking energy: -295.472 Base-Backbone interact. energy: -0.635 local terms energy: -298.667406 where: bonds (distance) C4'-P energy: -77.676 bonds (distance) P-C4' energy: -63.583 flat angles C4'-P-C4' energy: -66.739 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -58.246 Dist. restrs. and SS energy: 10.370 (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: 366 Temperature: 1.350000 Total energy: -1007.084813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.084813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.357759 (E_RNA) where: Base-Base interactions energy: -706.393 where: short stacking energy: -281.001 Base-Backbone interact. energy: 1.083 local terms energy: -318.047821 where: bonds (distance) C4'-P energy: -64.251 bonds (distance) P-C4' energy: -72.529 flat angles C4'-P-C4' energy: -77.671 flat angles P-C4'-P energy: -50.252 tors. eta vs tors. theta energy: -53.345 Dist. restrs. and SS energy: 16.273 (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: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1665.351130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.351130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.478217 (E_RNA) where: Base-Base interactions energy: -1193.357 where: short stacking energy: -455.561 Base-Backbone interact. energy: -0.643 local terms energy: -472.478902 where: bonds (distance) C4'-P energy: -87.058 bonds (distance) P-C4' energy: -82.432 flat angles C4'-P-C4' energy: -104.778 flat angles P-C4'-P energy: -68.602 tors. eta vs tors. theta energy: -129.608 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: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1619.292352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.292352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.961018 (E_RNA) where: Base-Base interactions energy: -1181.500 where: short stacking energy: -442.967 Base-Backbone interact. energy: -3.417 local terms energy: -435.044476 where: bonds (distance) C4'-P energy: -88.402 bonds (distance) P-C4' energy: -92.854 flat angles C4'-P-C4' energy: -92.573 flat angles P-C4'-P energy: -43.661 tors. eta vs tors. theta energy: -117.555 Dist. restrs. and SS energy: 0.669 (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: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1569.023081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.023081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.093067 (E_RNA) where: Base-Base interactions energy: -1101.712 where: short stacking energy: -440.476 Base-Backbone interact. energy: -1.058 local terms energy: -470.323229 where: bonds (distance) C4'-P energy: -83.045 bonds (distance) P-C4' energy: -85.887 flat angles C4'-P-C4' energy: -105.752 flat angles P-C4'-P energy: -68.403 tors. eta vs tors. theta energy: -127.235 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1433.640736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.640736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.863575 (E_RNA) where: Base-Base interactions energy: -996.746 where: short stacking energy: -389.134 Base-Backbone interact. energy: -0.425 local terms energy: -437.692516 where: bonds (distance) C4'-P energy: -82.012 bonds (distance) P-C4' energy: -85.220 flat angles C4'-P-C4' energy: -92.085 flat angles P-C4'-P energy: -76.928 tors. eta vs tors. theta energy: -101.448 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1377.576884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.576884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.849865 (E_RNA) where: Base-Base interactions energy: -969.142 where: short stacking energy: -373.036 Base-Backbone interact. energy: -1.850 local terms energy: -407.858304 where: bonds (distance) C4'-P energy: -80.358 bonds (distance) P-C4' energy: -96.776 flat angles C4'-P-C4' energy: -88.597 flat angles P-C4'-P energy: -42.154 tors. eta vs tors. theta energy: -99.973 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1365.262094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.262094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.638139 (E_RNA) where: Base-Base interactions energy: -978.653 where: short stacking energy: -395.139 Base-Backbone interact. energy: 1.219 local terms energy: -390.204032 where: bonds (distance) C4'-P energy: -77.238 bonds (distance) P-C4' energy: -73.083 flat angles C4'-P-C4' energy: -86.411 flat angles P-C4'-P energy: -57.867 tors. eta vs tors. theta energy: -95.605 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1289.077713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.077713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.282032 (E_RNA) where: Base-Base interactions energy: -903.138 where: short stacking energy: -339.819 Base-Backbone interact. energy: -2.749 local terms energy: -388.395590 where: bonds (distance) C4'-P energy: -74.817 bonds (distance) P-C4' energy: -84.011 flat angles C4'-P-C4' energy: -79.666 flat angles P-C4'-P energy: -59.223 tors. eta vs tors. theta energy: -90.679 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: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1111.890529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.890529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.669514 (E_RNA) where: Base-Base interactions energy: -761.777 where: short stacking energy: -309.740 Base-Backbone interact. energy: -2.796 local terms energy: -357.096673 where: bonds (distance) C4'-P energy: -76.224 bonds (distance) P-C4' energy: -88.961 flat angles C4'-P-C4' energy: -75.081 flat angles P-C4'-P energy: -49.495 tors. eta vs tors. theta energy: -67.336 Dist. restrs. and SS energy: 9.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1071.726152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.726152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.742286 (E_RNA) where: Base-Base interactions energy: -730.902 where: short stacking energy: -281.137 Base-Backbone interact. energy: 2.828 local terms energy: -347.668440 where: bonds (distance) C4'-P energy: -72.853 bonds (distance) P-C4' energy: -85.831 flat angles C4'-P-C4' energy: -82.282 flat angles P-C4'-P energy: -50.157 tors. eta vs tors. theta energy: -56.546 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: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -990.639870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.639870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.423345 (E_RNA) where: Base-Base interactions energy: -693.971 where: short stacking energy: -261.347 Base-Backbone interact. energy: -1.239 local terms energy: -307.213188 where: bonds (distance) C4'-P energy: -67.405 bonds (distance) P-C4' energy: -75.827 flat angles C4'-P-C4' energy: -72.080 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -54.098 Dist. restrs. and SS energy: 11.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1682.209219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.209219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.340380 (E_RNA) where: Base-Base interactions energy: -1200.488 where: short stacking energy: -438.822 Base-Backbone interact. energy: -4.199 local terms energy: -478.652738 where: bonds (distance) C4'-P energy: -91.891 bonds (distance) P-C4' energy: -93.007 flat angles C4'-P-C4' energy: -96.244 flat angles P-C4'-P energy: -69.920 tors. eta vs tors. theta energy: -127.591 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1631.630471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.630471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.092477 (E_RNA) where: Base-Base interactions energy: -1137.515 where: short stacking energy: -448.628 Base-Backbone interact. energy: -0.894 local terms energy: -493.683803 where: bonds (distance) C4'-P energy: -94.206 bonds (distance) P-C4' energy: -97.769 flat angles C4'-P-C4' energy: -107.461 flat angles P-C4'-P energy: -68.015 tors. eta vs tors. theta energy: -126.233 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1514.952653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.952653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.700156 (E_RNA) where: Base-Base interactions energy: -1080.529 where: short stacking energy: -390.692 Base-Backbone interact. energy: -3.008 local terms energy: -436.163206 where: bonds (distance) C4'-P energy: -81.915 bonds (distance) P-C4' energy: -88.543 flat angles C4'-P-C4' energy: -88.459 flat angles P-C4'-P energy: -64.546 tors. eta vs tors. theta energy: -112.700 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1432.469684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.469684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.802406 (E_RNA) where: Base-Base interactions energy: -981.474 where: short stacking energy: -377.459 Base-Backbone interact. energy: -0.875 local terms energy: -450.453915 where: bonds (distance) C4'-P energy: -91.564 bonds (distance) P-C4' energy: -87.444 flat angles C4'-P-C4' energy: -98.076 flat angles P-C4'-P energy: -72.621 tors. eta vs tors. theta energy: -100.749 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1379.247045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.247045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.575910 (E_RNA) where: Base-Base interactions energy: -938.336 where: short stacking energy: -364.276 Base-Backbone interact. energy: -2.338 local terms energy: -439.901275 where: bonds (distance) C4'-P energy: -81.331 bonds (distance) P-C4' energy: -88.743 flat angles C4'-P-C4' energy: -100.161 flat angles P-C4'-P energy: -68.085 tors. eta vs tors. theta energy: -101.581 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: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1314.878361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.878361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.829315 (E_RNA) where: Base-Base interactions energy: -924.906 where: short stacking energy: -345.899 Base-Backbone interact. energy: -1.747 local terms energy: -389.176605 where: bonds (distance) C4'-P energy: -74.541 bonds (distance) P-C4' energy: -83.174 flat angles C4'-P-C4' energy: -93.677 flat angles P-C4'-P energy: -58.028 tors. eta vs tors. theta energy: -79.755 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1267.010380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.010380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.830120 (E_RNA) where: Base-Base interactions energy: -879.063 where: short stacking energy: -349.247 Base-Backbone interact. energy: 0.885 local terms energy: -398.651869 where: bonds (distance) C4'-P energy: -87.487 bonds (distance) P-C4' energy: -73.923 flat angles C4'-P-C4' energy: -91.807 flat angles P-C4'-P energy: -56.587 tors. eta vs tors. theta energy: -88.847 Dist. restrs. and SS energy: 9.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1138.961640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.961640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.074648 (E_RNA) where: Base-Base interactions energy: -822.823 where: short stacking energy: -328.887 Base-Backbone interact. energy: -1.659 local terms energy: -322.592066 where: bonds (distance) C4'-P energy: -68.323 bonds (distance) P-C4' energy: -75.275 flat angles C4'-P-C4' energy: -75.706 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -69.394 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: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1079.584294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.584294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.002938 (E_RNA) where: Base-Base interactions energy: -772.723 where: short stacking energy: -301.706 Base-Backbone interact. energy: -0.682 local terms energy: -315.597325 where: bonds (distance) C4'-P energy: -68.941 bonds (distance) P-C4' energy: -62.299 flat angles C4'-P-C4' energy: -86.111 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -60.822 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: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1001.586953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.586953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.076649 (E_RNA) where: Base-Base interactions energy: -690.852 where: short stacking energy: -280.158 Base-Backbone interact. energy: 0.742 local terms energy: -321.966079 where: bonds (distance) C4'-P energy: -72.696 bonds (distance) P-C4' energy: -72.574 flat angles C4'-P-C4' energy: -70.105 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -62.014 Dist. restrs. and SS energy: 10.490 (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: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1666.090261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.090261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.700899 (E_RNA) where: Base-Base interactions energy: -1177.081 where: short stacking energy: -449.958 Base-Backbone interact. energy: -2.988 local terms energy: -487.631582 where: bonds (distance) C4'-P energy: -94.700 bonds (distance) P-C4' energy: -88.667 flat angles C4'-P-C4' energy: -103.175 flat angles P-C4'-P energy: -72.247 tors. eta vs tors. theta energy: -128.842 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: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1610.005288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.005288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.626717 (E_RNA) where: Base-Base interactions energy: -1122.356 where: short stacking energy: -426.464 Base-Backbone interact. energy: -2.296 local terms energy: -485.974466 where: bonds (distance) C4'-P energy: -92.651 bonds (distance) P-C4' energy: -105.818 flat angles C4'-P-C4' energy: -103.017 flat angles P-C4'-P energy: -62.941 tors. eta vs tors. theta energy: -121.547 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1525.756021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.756021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.438869 (E_RNA) where: Base-Base interactions energy: -1065.467 where: short stacking energy: -405.325 Base-Backbone interact. energy: -4.091 local terms energy: -460.881684 where: bonds (distance) C4'-P energy: -88.635 bonds (distance) P-C4' energy: -91.618 flat angles C4'-P-C4' energy: -94.954 flat angles P-C4'-P energy: -73.916 tors. eta vs tors. theta energy: -111.759 Dist. restrs. and SS energy: 4.683 (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: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1442.009644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.009644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.252417 (E_RNA) where: Base-Base interactions energy: -1010.459 where: short stacking energy: -383.259 Base-Backbone interact. energy: 2.501 local terms energy: -434.294739 where: bonds (distance) C4'-P energy: -84.022 bonds (distance) P-C4' energy: -91.128 flat angles C4'-P-C4' energy: -90.002 flat angles P-C4'-P energy: -68.230 tors. eta vs tors. theta energy: -100.912 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1394.737995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.737995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.888105 (E_RNA) where: Base-Base interactions energy: -981.717 where: short stacking energy: -389.106 Base-Backbone interact. energy: -1.279 local terms energy: -412.892220 where: bonds (distance) C4'-P energy: -80.854 bonds (distance) P-C4' energy: -69.463 flat angles C4'-P-C4' energy: -95.606 flat angles P-C4'-P energy: -57.545 tors. eta vs tors. theta energy: -109.425 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1312.140917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.140917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.228918 (E_RNA) where: Base-Base interactions energy: -911.259 where: short stacking energy: -348.465 Base-Backbone interact. energy: -2.453 local terms energy: -406.516821 where: bonds (distance) C4'-P energy: -70.882 bonds (distance) P-C4' energy: -83.652 flat angles C4'-P-C4' energy: -97.420 flat angles P-C4'-P energy: -63.611 tors. eta vs tors. theta energy: -90.951 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: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1266.216938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.216938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.420651 (E_RNA) where: Base-Base interactions energy: -911.490 where: short stacking energy: -327.865 Base-Backbone interact. energy: 3.752 local terms energy: -359.682312 where: bonds (distance) C4'-P energy: -76.168 bonds (distance) P-C4' energy: -91.051 flat angles C4'-P-C4' energy: -79.452 flat angles P-C4'-P energy: -49.913 tors. eta vs tors. theta energy: -63.098 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1084.312172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.312172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.931689 (E_RNA) where: Base-Base interactions energy: -771.060 where: short stacking energy: -297.938 Base-Backbone interact. energy: 1.954 local terms energy: -329.825282 where: bonds (distance) C4'-P energy: -57.973 bonds (distance) P-C4' energy: -68.724 flat angles C4'-P-C4' energy: -80.983 flat angles P-C4'-P energy: -48.941 tors. eta vs tors. theta energy: -73.204 Dist. restrs. and SS energy: 14.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1060.439768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.439768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.808601 (E_RNA) where: Base-Base interactions energy: -734.586 where: short stacking energy: -287.025 Base-Backbone interact. energy: -1.792 local terms energy: -335.430200 where: bonds (distance) C4'-P energy: -77.692 bonds (distance) P-C4' energy: -92.216 flat angles C4'-P-C4' energy: -70.298 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -58.021 Dist. restrs. and SS energy: 11.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1037.702197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.702197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.420899 (E_RNA) where: Base-Base interactions energy: -745.656 where: short stacking energy: -295.262 Base-Backbone interact. energy: 0.868 local terms energy: -303.632861 where: bonds (distance) C4'-P energy: -75.907 bonds (distance) P-C4' energy: -61.979 flat angles C4'-P-C4' energy: -65.873 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -63.481 Dist. restrs. and SS energy: 10.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1648.193509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.193509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.437381 (E_RNA) where: Base-Base interactions energy: -1192.691 where: short stacking energy: -441.983 Base-Backbone interact. energy: -2.500 local terms energy: -454.246701 where: bonds (distance) C4'-P energy: -85.530 bonds (distance) P-C4' energy: -91.676 flat angles C4'-P-C4' energy: -92.365 flat angles P-C4'-P energy: -66.107 tors. eta vs tors. theta energy: -118.568 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: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1587.883192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.883192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.564142 (E_RNA) where: Base-Base interactions energy: -1121.198 where: short stacking energy: -434.830 Base-Backbone interact. energy: -2.688 local terms energy: -464.678444 where: bonds (distance) C4'-P energy: -83.862 bonds (distance) P-C4' energy: -88.982 flat angles C4'-P-C4' energy: -101.184 flat angles P-C4'-P energy: -68.986 tors. eta vs tors. theta energy: -121.664 Dist. restrs. and SS energy: 0.681 (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: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1543.870277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.870277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.067773 (E_RNA) where: Base-Base interactions energy: -1089.623 where: short stacking energy: -436.641 Base-Backbone interact. energy: 0.385 local terms energy: -458.829687 where: bonds (distance) C4'-P energy: -87.145 bonds (distance) P-C4' energy: -83.254 flat angles C4'-P-C4' energy: -99.508 flat angles P-C4'-P energy: -64.370 tors. eta vs tors. theta energy: -124.553 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1454.316835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.316835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.160961 (E_RNA) where: Base-Base interactions energy: -1033.067 where: short stacking energy: -386.966 Base-Backbone interact. energy: 0.158 local terms energy: -422.251260 where: bonds (distance) C4'-P energy: -86.743 bonds (distance) P-C4' energy: -83.512 flat angles C4'-P-C4' energy: -91.922 flat angles P-C4'-P energy: -57.544 tors. eta vs tors. theta energy: -102.530 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1379.125265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.125265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.077424 (E_RNA) where: Base-Base interactions energy: -969.851 where: short stacking energy: -393.066 Base-Backbone interact. energy: -3.915 local terms energy: -406.311465 where: bonds (distance) C4'-P energy: -71.359 bonds (distance) P-C4' energy: -94.327 flat angles C4'-P-C4' energy: -101.661 flat angles P-C4'-P energy: -49.878 tors. eta vs tors. theta energy: -89.087 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: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1330.536689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.536689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.462959 (E_RNA) where: Base-Base interactions energy: -923.716 where: short stacking energy: -367.439 Base-Backbone interact. energy: -1.310 local terms energy: -410.436499 where: bonds (distance) C4'-P energy: -76.100 bonds (distance) P-C4' energy: -90.330 flat angles C4'-P-C4' energy: -79.755 flat angles P-C4'-P energy: -65.209 tors. eta vs tors. theta energy: -99.042 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: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1262.921576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.921576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.438140 (E_RNA) where: Base-Base interactions energy: -896.868 where: short stacking energy: -346.430 Base-Backbone interact. energy: -4.088 local terms energy: -363.482864 where: bonds (distance) C4'-P energy: -70.456 bonds (distance) P-C4' energy: -81.218 flat angles C4'-P-C4' energy: -77.571 flat angles P-C4'-P energy: -60.920 tors. eta vs tors. theta energy: -73.317 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1093.814391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.814391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.047675 (E_RNA) where: Base-Base interactions energy: -771.037 where: short stacking energy: -282.880 Base-Backbone interact. energy: 3.178 local terms energy: -332.189473 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -88.581 flat angles C4'-P-C4' energy: -77.186 flat angles P-C4'-P energy: -46.535 tors. eta vs tors. theta energy: -72.282 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1076.171770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.171770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.669731 (E_RNA) where: Base-Base interactions energy: -774.070 where: short stacking energy: -300.163 Base-Backbone interact. energy: -2.043 local terms energy: -306.557298 where: bonds (distance) C4'-P energy: -61.494 bonds (distance) P-C4' energy: -70.246 flat angles C4'-P-C4' energy: -73.733 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -66.220 Dist. restrs. and SS energy: 6.498 (S_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: -1046.477310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.477310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.595180 (E_RNA) where: Base-Base interactions energy: -756.143 where: short stacking energy: -293.513 Base-Backbone interact. energy: 6.547 local terms energy: -306.998683 where: bonds (distance) C4'-P energy: -64.638 bonds (distance) P-C4' energy: -66.750 flat angles C4'-P-C4' energy: -73.496 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -62.406 Dist. restrs. and SS energy: 10.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1666.380224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.380224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.849636 (E_RNA) where: Base-Base interactions energy: -1202.187 where: short stacking energy: -449.221 Base-Backbone interact. energy: -1.024 local terms energy: -464.638346 where: bonds (distance) C4'-P energy: -76.868 bonds (distance) P-C4' energy: -89.237 flat angles C4'-P-C4' energy: -101.234 flat angles P-C4'-P energy: -64.385 tors. eta vs tors. theta energy: -132.915 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: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1605.244079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.244079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.895564 (E_RNA) where: Base-Base interactions energy: -1119.933 where: short stacking energy: -453.007 Base-Backbone interact. energy: -2.306 local terms energy: -483.656506 where: bonds (distance) C4'-P energy: -91.372 bonds (distance) P-C4' energy: -93.005 flat angles C4'-P-C4' energy: -102.086 flat angles P-C4'-P energy: -73.216 tors. eta vs tors. theta energy: -123.977 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1537.355259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.355259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.651906 (E_RNA) where: Base-Base interactions energy: -1091.539 where: short stacking energy: -434.063 Base-Backbone interact. energy: -2.231 local terms energy: -447.882548 where: bonds (distance) C4'-P energy: -83.535 bonds (distance) P-C4' energy: -92.161 flat angles C4'-P-C4' energy: -94.753 flat angles P-C4'-P energy: -67.863 tors. eta vs tors. theta energy: -109.570 Dist. restrs. and SS energy: 4.297 (S_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: 371 Temperature: 1.050000 Total energy: -1453.144329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.144329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.845977 (E_RNA) where: Base-Base interactions energy: -1032.805 where: short stacking energy: -413.181 Base-Backbone interact. energy: -0.758 local terms energy: -420.283416 where: bonds (distance) C4'-P energy: -79.623 bonds (distance) P-C4' energy: -85.371 flat angles C4'-P-C4' energy: -97.205 flat angles P-C4'-P energy: -56.831 tors. eta vs tors. theta energy: -101.254 Dist. restrs. and SS energy: 0.702 (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: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1363.689199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.689199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.708049 (E_RNA) where: Base-Base interactions energy: -952.930 where: short stacking energy: -396.087 Base-Backbone interact. energy: -2.415 local terms energy: -409.363377 where: bonds (distance) C4'-P energy: -79.662 bonds (distance) P-C4' energy: -94.231 flat angles C4'-P-C4' energy: -101.038 flat angles P-C4'-P energy: -45.981 tors. eta vs tors. theta energy: -88.451 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1271.588800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.588800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.776721 (E_RNA) where: Base-Base interactions energy: -895.271 where: short stacking energy: -374.042 Base-Backbone interact. energy: -1.548 local terms energy: -385.957903 where: bonds (distance) C4'-P energy: -73.132 bonds (distance) P-C4' energy: -78.792 flat angles C4'-P-C4' energy: -76.512 flat angles P-C4'-P energy: -61.693 tors. eta vs tors. theta energy: -95.829 Dist. restrs. and SS energy: 11.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1282.132078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.132078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.510774 (E_RNA) where: Base-Base interactions energy: -901.106 where: short stacking energy: -337.821 Base-Backbone interact. energy: -5.475 local terms energy: -375.929323 where: bonds (distance) C4'-P energy: -77.501 bonds (distance) P-C4' energy: -67.939 flat angles C4'-P-C4' energy: -95.467 flat angles P-C4'-P energy: -53.054 tors. eta vs tors. theta energy: -81.968 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1120.047251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.047251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.945243 (E_RNA) where: Base-Base interactions energy: -766.288 where: short stacking energy: -306.682 Base-Backbone interact. energy: -1.423 local terms energy: -358.233302 where: bonds (distance) C4'-P energy: -88.898 bonds (distance) P-C4' energy: -71.253 flat angles C4'-P-C4' energy: -70.339 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -84.120 Dist. restrs. and SS energy: 5.898 (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: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1080.756772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.756772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.042685 (E_RNA) where: Base-Base interactions energy: -752.384 where: short stacking energy: -286.774 Base-Backbone interact. energy: -2.743 local terms energy: -332.915684 where: bonds (distance) C4'-P energy: -62.963 bonds (distance) P-C4' energy: -81.687 flat angles C4'-P-C4' energy: -67.263 flat angles P-C4'-P energy: -42.636 tors. eta vs tors. theta energy: -78.368 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: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1025.902283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.902283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.803310 (E_RNA) where: Base-Base interactions energy: -702.060 where: short stacking energy: -285.880 Base-Backbone interact. energy: 0.352 local terms energy: -334.095005 where: bonds (distance) C4'-P energy: -71.794 bonds (distance) P-C4' energy: -74.056 flat angles C4'-P-C4' energy: -84.360 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -67.056 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1691.855636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.855636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.809297 (E_RNA) where: Base-Base interactions energy: -1207.198 where: short stacking energy: -461.623 Base-Backbone interact. energy: -3.019 local terms energy: -482.592504 where: bonds (distance) C4'-P energy: -89.331 bonds (distance) P-C4' energy: -85.068 flat angles C4'-P-C4' energy: -103.652 flat angles P-C4'-P energy: -74.017 tors. eta vs tors. theta energy: -130.525 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1625.694724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.694724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.316567 (E_RNA) where: Base-Base interactions energy: -1145.444 where: short stacking energy: -450.630 Base-Backbone interact. energy: -1.485 local terms energy: -479.388003 where: bonds (distance) C4'-P energy: -101.023 bonds (distance) P-C4' energy: -86.530 flat angles C4'-P-C4' energy: -100.446 flat angles P-C4'-P energy: -65.626 tors. eta vs tors. theta energy: -125.763 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1524.828104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.828104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.254727 (E_RNA) where: Base-Base interactions energy: -1064.672 where: short stacking energy: -411.322 Base-Backbone interact. energy: 0.163 local terms energy: -464.745625 where: bonds (distance) C4'-P energy: -91.082 bonds (distance) P-C4' energy: -81.549 flat angles C4'-P-C4' energy: -101.474 flat angles P-C4'-P energy: -72.963 tors. eta vs tors. theta energy: -117.678 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1450.131003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.131003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.974961 (E_RNA) where: Base-Base interactions energy: -988.301 where: short stacking energy: -388.594 Base-Backbone interact. energy: -2.322 local terms energy: -460.351834 where: bonds (distance) C4'-P energy: -94.812 bonds (distance) P-C4' energy: -92.787 flat angles C4'-P-C4' energy: -106.151 flat angles P-C4'-P energy: -64.175 tors. eta vs tors. theta energy: -102.428 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1363.811295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.811295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.975981 (E_RNA) where: Base-Base interactions energy: -957.277 where: short stacking energy: -371.357 Base-Backbone interact. energy: 4.059 local terms energy: -412.757404 where: bonds (distance) C4'-P energy: -92.093 bonds (distance) P-C4' energy: -81.300 flat angles C4'-P-C4' energy: -88.792 flat angles P-C4'-P energy: -45.937 tors. eta vs tors. theta energy: -104.634 Dist. restrs. and SS energy: 2.165 (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: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1320.858130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.858130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.808275 (E_RNA) where: Base-Base interactions energy: -933.320 where: short stacking energy: -358.645 Base-Backbone interact. energy: -2.384 local terms energy: -394.103976 where: bonds (distance) C4'-P energy: -71.359 bonds (distance) P-C4' energy: -68.221 flat angles C4'-P-C4' energy: -86.632 flat angles P-C4'-P energy: -65.764 tors. eta vs tors. theta energy: -102.128 Dist. restrs. and SS energy: 8.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1259.935479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.935479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.155002 (E_RNA) where: Base-Base interactions energy: -881.977 where: short stacking energy: -327.402 Base-Backbone interact. energy: -1.261 local terms energy: -377.917075 where: bonds (distance) C4'-P energy: -75.074 bonds (distance) P-C4' energy: -87.344 flat angles C4'-P-C4' energy: -82.770 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -81.380 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: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1149.622433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.622433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.888145 (E_RNA) where: Base-Base interactions energy: -782.170 where: short stacking energy: -314.230 Base-Backbone interact. energy: -4.092 local terms energy: -367.626215 where: bonds (distance) C4'-P energy: -78.718 bonds (distance) P-C4' energy: -76.773 flat angles C4'-P-C4' energy: -76.460 flat angles P-C4'-P energy: -50.202 tors. eta vs tors. theta energy: -85.473 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: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1084.410926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.410926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.006886 (E_RNA) where: Base-Base interactions energy: -761.965 where: short stacking energy: -295.880 Base-Backbone interact. energy: 1.432 local terms energy: -328.473592 where: bonds (distance) C4'-P energy: -74.924 bonds (distance) P-C4' energy: -77.139 flat angles C4'-P-C4' energy: -76.787 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -58.924 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1015.300379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.300379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.286380 (E_RNA) where: Base-Base interactions energy: -713.485 where: short stacking energy: -282.388 Base-Backbone interact. energy: -2.413 local terms energy: -303.388061 where: bonds (distance) C4'-P energy: -56.760 bonds (distance) P-C4' energy: -73.393 flat angles C4'-P-C4' energy: -75.341 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -63.907 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1647.425435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.425435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.664066 (E_RNA) where: Base-Base interactions energy: -1183.397 where: short stacking energy: -439.676 Base-Backbone interact. energy: -1.554 local terms energy: -463.712939 where: bonds (distance) C4'-P energy: -85.589 bonds (distance) P-C4' energy: -88.179 flat angles C4'-P-C4' energy: -102.440 flat angles P-C4'-P energy: -71.316 tors. eta vs tors. theta energy: -116.189 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1599.812121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.812121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.357085 (E_RNA) where: Base-Base interactions energy: -1129.700 where: short stacking energy: -441.008 Base-Backbone interact. energy: -3.101 local terms energy: -467.555406 where: bonds (distance) C4'-P energy: -85.005 bonds (distance) P-C4' energy: -94.312 flat angles C4'-P-C4' energy: -110.392 flat angles P-C4'-P energy: -60.711 tors. eta vs tors. theta energy: -117.135 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1525.736314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.736314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.145714 (E_RNA) where: Base-Base interactions energy: -1072.979 where: short stacking energy: -408.229 Base-Backbone interact. energy: -1.412 local terms energy: -456.754921 where: bonds (distance) C4'-P energy: -87.633 bonds (distance) P-C4' energy: -91.689 flat angles C4'-P-C4' energy: -104.560 flat angles P-C4'-P energy: -67.903 tors. eta vs tors. theta energy: -104.970 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1441.446831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.446831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.192182 (E_RNA) where: Base-Base interactions energy: -1008.117 where: short stacking energy: -388.709 Base-Backbone interact. energy: -0.488 local terms energy: -433.587632 where: bonds (distance) C4'-P energy: -91.980 bonds (distance) P-C4' energy: -91.600 flat angles C4'-P-C4' energy: -95.721 flat angles P-C4'-P energy: -54.611 tors. eta vs tors. theta energy: -99.676 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1362.747777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.747777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.403352 (E_RNA) where: Base-Base interactions energy: -933.670 where: short stacking energy: -370.697 Base-Backbone interact. energy: -2.154 local terms energy: -428.578793 where: bonds (distance) C4'-P energy: -85.938 bonds (distance) P-C4' energy: -86.012 flat angles C4'-P-C4' energy: -103.192 flat angles P-C4'-P energy: -59.431 tors. eta vs tors. theta energy: -94.006 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1281.708626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.708626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.590034 (E_RNA) where: Base-Base interactions energy: -918.622 where: short stacking energy: -352.922 Base-Backbone interact. energy: -0.326 local terms energy: -366.642131 where: bonds (distance) C4'-P energy: -59.223 bonds (distance) P-C4' energy: -90.407 flat angles C4'-P-C4' energy: -86.207 flat angles P-C4'-P energy: -50.293 tors. eta vs tors. theta energy: -80.512 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: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1253.553177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.553177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.047607 (E_RNA) where: Base-Base interactions energy: -882.309 where: short stacking energy: -342.509 Base-Backbone interact. energy: -4.250 local terms energy: -375.488499 where: bonds (distance) C4'-P energy: -73.402 bonds (distance) P-C4' energy: -71.393 flat angles C4'-P-C4' energy: -78.363 flat angles P-C4'-P energy: -54.801 tors. eta vs tors. theta energy: -97.529 Dist. restrs. and SS energy: 8.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1165.820651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.820651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.262591 (E_RNA) where: Base-Base interactions energy: -828.596 where: short stacking energy: -332.391 Base-Backbone interact. energy: 1.623 local terms energy: -344.289671 where: bonds (distance) C4'-P energy: -59.765 bonds (distance) P-C4' energy: -71.042 flat angles C4'-P-C4' energy: -86.682 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -85.013 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: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1101.328758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.328758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.012810 (E_RNA) where: Base-Base interactions energy: -740.392 where: short stacking energy: -299.487 Base-Backbone interact. energy: 3.063 local terms energy: -374.684341 where: bonds (distance) C4'-P energy: -80.129 bonds (distance) P-C4' energy: -75.376 flat angles C4'-P-C4' energy: -82.694 flat angles P-C4'-P energy: -56.900 tors. eta vs tors. theta energy: -79.586 Dist. restrs. and SS energy: 10.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1036.541649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.541649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.373620 (E_RNA) where: Base-Base interactions energy: -715.346 where: short stacking energy: -315.482 Base-Backbone interact. energy: -3.494 local terms energy: -327.533615 where: bonds (distance) C4'-P energy: -53.673 bonds (distance) P-C4' energy: -67.590 flat angles C4'-P-C4' energy: -80.404 flat angles P-C4'-P energy: -48.572 tors. eta vs tors. theta energy: -77.295 Dist. restrs. and SS energy: 9.832 (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: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1647.992387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.992387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.049254 (E_RNA) where: Base-Base interactions energy: -1174.956 where: short stacking energy: -441.289 Base-Backbone interact. energy: 2.742 local terms energy: -476.835357 where: bonds (distance) C4'-P energy: -84.708 bonds (distance) P-C4' energy: -96.215 flat angles C4'-P-C4' energy: -105.986 flat angles P-C4'-P energy: -65.151 tors. eta vs tors. theta energy: -124.774 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1609.365237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.365237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.117764 (E_RNA) where: Base-Base interactions energy: -1138.384 where: short stacking energy: -436.666 Base-Backbone interact. energy: -1.195 local terms energy: -470.539104 where: bonds (distance) C4'-P energy: -84.538 bonds (distance) P-C4' energy: -88.276 flat angles C4'-P-C4' energy: -102.556 flat angles P-C4'-P energy: -67.422 tors. eta vs tors. theta energy: -127.747 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: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1530.296436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.296436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.560882 (E_RNA) where: Base-Base interactions energy: -1069.760 where: short stacking energy: -412.523 Base-Backbone interact. energy: 0.201 local terms energy: -466.002422 where: bonds (distance) C4'-P energy: -76.485 bonds (distance) P-C4' energy: -101.122 flat angles C4'-P-C4' energy: -103.359 flat angles P-C4'-P energy: -69.538 tors. eta vs tors. theta energy: -115.499 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: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1456.653611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.653611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.685788 (E_RNA) where: Base-Base interactions energy: -1008.030 where: short stacking energy: -412.254 Base-Backbone interact. energy: 2.361 local terms energy: -452.016619 where: bonds (distance) C4'-P energy: -90.162 bonds (distance) P-C4' energy: -86.641 flat angles C4'-P-C4' energy: -97.124 flat angles P-C4'-P energy: -59.059 tors. eta vs tors. theta energy: -119.030 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1380.578553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.578553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.103489 (E_RNA) where: Base-Base interactions energy: -947.843 where: short stacking energy: -390.126 Base-Backbone interact. energy: -1.780 local terms energy: -431.480378 where: bonds (distance) C4'-P energy: -76.542 bonds (distance) P-C4' energy: -88.689 flat angles C4'-P-C4' energy: -98.572 flat angles P-C4'-P energy: -63.256 tors. eta vs tors. theta energy: -104.422 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1296.087725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.087725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.414000 (E_RNA) where: Base-Base interactions energy: -927.584 where: short stacking energy: -330.855 Base-Backbone interact. energy: -1.133 local terms energy: -368.697401 where: bonds (distance) C4'-P energy: -77.096 bonds (distance) P-C4' energy: -73.584 flat angles C4'-P-C4' energy: -84.834 flat angles P-C4'-P energy: -50.796 tors. eta vs tors. theta energy: -82.388 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: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1252.957939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.957939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.520474 (E_RNA) where: Base-Base interactions energy: -872.554 where: short stacking energy: -342.270 Base-Backbone interact. energy: -0.953 local terms energy: -385.013230 where: bonds (distance) C4'-P energy: -78.139 bonds (distance) P-C4' energy: -74.420 flat angles C4'-P-C4' energy: -84.220 flat angles P-C4'-P energy: -63.293 tors. eta vs tors. theta energy: -84.941 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1133.699884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.699884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.706757 (E_RNA) where: Base-Base interactions energy: -780.924 where: short stacking energy: -318.965 Base-Backbone interact. energy: -1.486 local terms energy: -360.297131 where: bonds (distance) C4'-P energy: -66.764 bonds (distance) P-C4' energy: -68.636 flat angles C4'-P-C4' energy: -87.319 flat angles P-C4'-P energy: -61.243 tors. eta vs tors. theta energy: -76.334 Dist. restrs. and SS energy: 9.007 (S_DIST_RNA) chem. 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: -1194.708484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.708484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.827043 (E_RNA) where: Base-Base interactions energy: -827.166 where: short stacking energy: -319.757 Base-Backbone interact. energy: -1.330 local terms energy: -370.330419 where: bonds (distance) C4'-P energy: -81.909 bonds (distance) P-C4' energy: -74.624 flat angles C4'-P-C4' energy: -87.569 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -87.977 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1066.053849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.053849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.859030 (E_RNA) where: Base-Base interactions energy: -746.517 where: short stacking energy: -293.699 Base-Backbone interact. energy: -3.185 local terms energy: -327.157759 where: bonds (distance) C4'-P energy: -75.260 bonds (distance) P-C4' energy: -74.335 flat angles C4'-P-C4' energy: -67.562 flat angles P-C4'-P energy: -52.215 tors. eta vs tors. theta energy: -57.787 Dist. restrs. and SS energy: 10.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1646.187724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.187724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.526911 (E_RNA) where: Base-Base interactions energy: -1192.870 where: short stacking energy: -446.207 Base-Backbone interact. energy: -1.963 local terms energy: -452.694108 where: bonds (distance) C4'-P energy: -69.894 bonds (distance) P-C4' energy: -95.005 flat angles C4'-P-C4' energy: -93.923 flat angles P-C4'-P energy: -75.032 tors. eta vs tors. theta energy: -118.840 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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1622.717004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.717004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.145221 (E_RNA) where: Base-Base interactions energy: -1123.772 where: short stacking energy: -446.433 Base-Backbone interact. energy: -3.304 local terms energy: -496.069449 where: bonds (distance) C4'-P energy: -86.864 bonds (distance) P-C4' energy: -96.412 flat angles C4'-P-C4' energy: -103.680 flat angles P-C4'-P energy: -71.615 tors. eta vs tors. theta energy: -137.500 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1554.776648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.776648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.883364 (E_RNA) where: Base-Base interactions energy: -1121.147 where: short stacking energy: -440.067 Base-Backbone interact. energy: 4.908 local terms energy: -444.643939 where: bonds (distance) C4'-P energy: -81.565 bonds (distance) P-C4' energy: -85.152 flat angles C4'-P-C4' energy: -100.019 flat angles P-C4'-P energy: -61.740 tors. eta vs tors. theta energy: -116.167 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1454.182468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.182468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.128084 (E_RNA) where: Base-Base interactions energy: -1012.088 where: short stacking energy: -407.287 Base-Backbone interact. energy: -2.142 local terms energy: -440.897973 where: bonds (distance) C4'-P energy: -71.491 bonds (distance) P-C4' energy: -95.892 flat angles C4'-P-C4' energy: -100.188 flat angles P-C4'-P energy: -70.182 tors. eta vs tors. theta energy: -103.145 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1373.795127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.795127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.023069 (E_RNA) where: Base-Base interactions energy: -959.645 where: short stacking energy: -399.470 Base-Backbone interact. energy: 3.740 local terms energy: -419.118265 where: bonds (distance) C4'-P energy: -88.697 bonds (distance) P-C4' energy: -80.279 flat angles C4'-P-C4' energy: -90.823 flat angles P-C4'-P energy: -48.765 tors. eta vs tors. theta energy: -110.554 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: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1304.720269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.720269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.757527 (E_RNA) where: Base-Base interactions energy: -898.545 where: short stacking energy: -347.311 Base-Backbone interact. energy: -0.011 local terms energy: -408.201511 where: bonds (distance) C4'-P energy: -88.316 bonds (distance) P-C4' energy: -77.239 flat angles C4'-P-C4' energy: -88.798 flat angles P-C4'-P energy: -65.049 tors. eta vs tors. theta energy: -88.799 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1248.778938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.778938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.142785 (E_RNA) where: Base-Base interactions energy: -905.096 where: short stacking energy: -341.261 Base-Backbone interact. energy: 15.302 local terms energy: -366.349013 where: bonds (distance) C4'-P energy: -69.306 bonds (distance) P-C4' energy: -67.848 flat angles C4'-P-C4' energy: -83.775 flat angles P-C4'-P energy: -54.964 tors. eta vs tors. theta energy: -90.457 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1221.154504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.154504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.114942 (E_RNA) where: Base-Base interactions energy: -861.257 where: short stacking energy: -327.672 Base-Backbone interact. energy: -1.480 local terms energy: -360.377500 where: bonds (distance) C4'-P energy: -71.943 bonds (distance) P-C4' energy: -93.831 flat angles C4'-P-C4' energy: -86.030 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -79.537 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1100.577193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.577193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.379218 (E_RNA) where: Base-Base interactions energy: -760.832 where: short stacking energy: -298.931 Base-Backbone interact. energy: -0.067 local terms energy: -342.480206 where: bonds (distance) C4'-P energy: -64.719 bonds (distance) P-C4' energy: -76.658 flat angles C4'-P-C4' energy: -86.993 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -72.734 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: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1130.184013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.184013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.534335 (E_RNA) where: Base-Base interactions energy: -819.228 where: short stacking energy: -308.798 Base-Backbone interact. energy: -2.731 local terms energy: -315.575846 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -67.647 flat angles C4'-P-C4' energy: -72.725 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -78.908 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1666.267868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.267868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.155111 (E_RNA) where: Base-Base interactions energy: -1188.325 where: short stacking energy: -440.158 Base-Backbone interact. energy: -3.669 local terms energy: -475.161415 where: bonds (distance) C4'-P energy: -81.882 bonds (distance) P-C4' energy: -88.537 flat angles C4'-P-C4' energy: -110.055 flat angles P-C4'-P energy: -67.990 tors. eta vs tors. theta energy: -126.698 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: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1585.657379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.657379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.946803 (E_RNA) where: Base-Base interactions energy: -1099.727 where: short stacking energy: -417.013 Base-Backbone interact. energy: -1.852 local terms energy: -485.367609 where: bonds (distance) C4'-P energy: -88.781 bonds (distance) P-C4' energy: -95.193 flat angles C4'-P-C4' energy: -109.568 flat angles P-C4'-P energy: -69.140 tors. eta vs tors. theta energy: -122.685 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1521.925493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.925493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.445709 (E_RNA) where: Base-Base interactions energy: -1101.012 where: short stacking energy: -416.986 Base-Backbone interact. energy: -3.561 local terms energy: -423.873039 where: bonds (distance) C4'-P energy: -78.438 bonds (distance) P-C4' energy: -83.238 flat angles C4'-P-C4' energy: -98.885 flat angles P-C4'-P energy: -55.189 tors. eta vs tors. theta energy: -108.123 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1450.330405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.330405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.198909 (E_RNA) where: Base-Base interactions energy: -1017.596 where: short stacking energy: -414.217 Base-Backbone interact. energy: -1.517 local terms energy: -432.086321 where: bonds (distance) C4'-P energy: -82.806 bonds (distance) P-C4' energy: -95.255 flat angles C4'-P-C4' energy: -89.572 flat angles P-C4'-P energy: -54.410 tors. eta vs tors. theta energy: -110.043 Dist. restrs. and SS energy: 0.869 (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: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1372.710556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.710556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.212026 (E_RNA) where: Base-Base interactions energy: -946.156 where: short stacking energy: -379.532 Base-Backbone interact. energy: -0.156 local terms energy: -427.899973 where: bonds (distance) C4'-P energy: -76.334 bonds (distance) P-C4' energy: -87.264 flat angles C4'-P-C4' energy: -94.106 flat angles P-C4'-P energy: -72.914 tors. eta vs tors. theta energy: -97.282 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1284.048918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.048918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.698928 (E_RNA) where: Base-Base interactions energy: -910.037 where: short stacking energy: -361.472 Base-Backbone interact. energy: -2.578 local terms energy: -372.083657 where: bonds (distance) C4'-P energy: -79.476 bonds (distance) P-C4' energy: -73.284 flat angles C4'-P-C4' energy: -79.971 flat angles P-C4'-P energy: -51.716 tors. eta vs tors. theta energy: -87.636 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1261.403487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.403487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.997159 (E_RNA) where: Base-Base interactions energy: -876.478 where: short stacking energy: -360.220 Base-Backbone interact. energy: 4.605 local terms energy: -396.123396 where: bonds (distance) C4'-P energy: -82.630 bonds (distance) P-C4' energy: -70.182 flat angles C4'-P-C4' energy: -96.500 flat angles P-C4'-P energy: -52.823 tors. eta vs tors. theta energy: -93.990 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: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1232.616172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.616172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.481744 (E_RNA) where: Base-Base interactions energy: -856.742 where: short stacking energy: -335.138 Base-Backbone interact. energy: -2.424 local terms energy: -379.315585 where: bonds (distance) C4'-P energy: -74.290 bonds (distance) P-C4' energy: -85.922 flat angles C4'-P-C4' energy: -87.345 flat angles P-C4'-P energy: -43.420 tors. eta vs tors. theta energy: -88.339 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1083.919442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.919442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.719385 (E_RNA) where: Base-Base interactions energy: -768.058 where: short stacking energy: -320.108 Base-Backbone interact. energy: 0.198 local terms energy: -329.859774 where: bonds (distance) C4'-P energy: -66.567 bonds (distance) P-C4' energy: -75.232 flat angles C4'-P-C4' energy: -66.135 flat angles P-C4'-P energy: -46.561 tors. eta vs tors. theta energy: -75.364 Dist. restrs. and SS energy: 13.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1129.261730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.261730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.042338 (E_RNA) where: Base-Base interactions energy: -790.597 where: short stacking energy: -297.250 Base-Backbone interact. energy: 0.131 local terms energy: -344.576676 where: bonds (distance) C4'-P energy: -74.671 bonds (distance) P-C4' energy: -73.776 flat angles C4'-P-C4' energy: -68.689 flat angles P-C4'-P energy: -52.787 tors. eta vs tors. theta energy: -74.652 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: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1651.964522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.964522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.083412 (E_RNA) where: Base-Base interactions energy: -1168.688 where: short stacking energy: -427.434 Base-Backbone interact. energy: 0.411 local terms energy: -484.805734 where: bonds (distance) C4'-P energy: -99.147 bonds (distance) P-C4' energy: -94.306 flat angles C4'-P-C4' energy: -95.493 flat angles P-C4'-P energy: -76.980 tors. eta vs tors. theta energy: -118.881 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1583.983835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.983835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.264533 (E_RNA) where: Base-Base interactions energy: -1123.100 where: short stacking energy: -427.745 Base-Backbone interact. energy: -1.828 local terms energy: -460.336834 where: bonds (distance) C4'-P energy: -88.554 bonds (distance) P-C4' energy: -93.729 flat angles C4'-P-C4' energy: -94.442 flat angles P-C4'-P energy: -64.275 tors. eta vs tors. theta energy: -119.336 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1537.968949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.968949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.954257 (E_RNA) where: Base-Base interactions energy: -1092.288 where: short stacking energy: -424.657 Base-Backbone interact. energy: -3.851 local terms energy: -447.814832 where: bonds (distance) C4'-P energy: -78.588 bonds (distance) P-C4' energy: -90.758 flat angles C4'-P-C4' energy: -86.350 flat angles P-C4'-P energy: -72.473 tors. eta vs tors. theta energy: -119.646 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1422.662188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.662188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.561532 (E_RNA) where: Base-Base interactions energy: -997.113 where: short stacking energy: -391.271 Base-Backbone interact. energy: -0.696 local terms energy: -425.753191 where: bonds (distance) C4'-P energy: -92.090 bonds (distance) P-C4' energy: -89.310 flat angles C4'-P-C4' energy: -93.266 flat angles P-C4'-P energy: -51.112 tors. eta vs tors. theta energy: -99.975 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1369.836279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.836279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.747077 (E_RNA) where: Base-Base interactions energy: -958.289 where: short stacking energy: -397.440 Base-Backbone interact. energy: -2.811 local terms energy: -409.646701 where: bonds (distance) C4'-P energy: -66.068 bonds (distance) P-C4' energy: -75.098 flat angles C4'-P-C4' energy: -96.231 flat angles P-C4'-P energy: -68.496 tors. eta vs tors. theta energy: -103.754 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1289.565659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.565659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.887627 (E_RNA) where: Base-Base interactions energy: -901.658 where: short stacking energy: -343.912 Base-Backbone interact. energy: 1.795 local terms energy: -392.024848 where: bonds (distance) C4'-P energy: -90.971 bonds (distance) P-C4' energy: -92.558 flat angles C4'-P-C4' energy: -86.358 flat angles P-C4'-P energy: -42.683 tors. eta vs tors. theta energy: -79.453 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1249.510142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.510142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.360083 (E_RNA) where: Base-Base interactions energy: -884.547 where: short stacking energy: -357.095 Base-Backbone interact. energy: 1.486 local terms energy: -382.298545 where: bonds (distance) C4'-P energy: -82.637 bonds (distance) P-C4' energy: -74.929 flat angles C4'-P-C4' energy: -86.915 flat angles P-C4'-P energy: -47.912 tors. eta vs tors. theta energy: -89.906 Dist. restrs. and SS energy: 15.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1221.559508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.559508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.591486 (E_RNA) where: Base-Base interactions energy: -855.932 where: short stacking energy: -334.323 Base-Backbone interact. energy: -2.747 local terms energy: -368.911958 where: bonds (distance) C4'-P energy: -76.701 bonds (distance) P-C4' energy: -74.941 flat angles C4'-P-C4' energy: -94.609 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -86.737 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1066.969259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.969259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.521915 (E_RNA) where: Base-Base interactions energy: -763.414 where: short stacking energy: -273.247 Base-Backbone interact. energy: -3.049 local terms energy: -305.058847 where: bonds (distance) C4'-P energy: -74.144 bonds (distance) P-C4' energy: -62.531 flat angles C4'-P-C4' energy: -75.540 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -56.366 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1100.128600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.128600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.949992 (E_RNA) where: Base-Base interactions energy: -767.329 where: short stacking energy: -285.316 Base-Backbone interact. energy: -3.074 local terms energy: -337.547009 where: bonds (distance) C4'-P energy: -68.881 bonds (distance) P-C4' energy: -69.094 flat angles C4'-P-C4' energy: -74.483 flat angles P-C4'-P energy: -59.393 tors. eta vs tors. theta energy: -65.695 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1650.450537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.450537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.775437 (E_RNA) where: Base-Base interactions energy: -1170.682 where: short stacking energy: -437.172 Base-Backbone interact. energy: 0.113 local terms energy: -481.205684 where: bonds (distance) C4'-P energy: -87.142 bonds (distance) P-C4' energy: -94.655 flat angles C4'-P-C4' energy: -109.936 flat angles P-C4'-P energy: -62.896 tors. eta vs tors. theta energy: -126.576 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1620.768993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.768993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.453110 (E_RNA) where: Base-Base interactions energy: -1146.666 where: short stacking energy: -451.051 Base-Backbone interact. energy: -2.333 local terms energy: -473.454381 where: bonds (distance) C4'-P energy: -89.984 bonds (distance) P-C4' energy: -87.595 flat angles C4'-P-C4' energy: -105.350 flat angles P-C4'-P energy: -70.791 tors. eta vs tors. theta energy: -119.735 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1542.788448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.788448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.367010 (E_RNA) where: Base-Base interactions energy: -1087.212 where: short stacking energy: -446.212 Base-Backbone interact. energy: 1.384 local terms energy: -461.538401 where: bonds (distance) C4'-P energy: -83.781 bonds (distance) P-C4' energy: -89.973 flat angles C4'-P-C4' energy: -103.488 flat angles P-C4'-P energy: -63.805 tors. eta vs tors. theta energy: -120.491 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1433.059395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.059395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.625942 (E_RNA) where: Base-Base interactions energy: -1002.299 where: short stacking energy: -392.099 Base-Backbone interact. energy: 0.133 local terms energy: -431.459303 where: bonds (distance) C4'-P energy: -82.347 bonds (distance) P-C4' energy: -90.427 flat angles C4'-P-C4' energy: -96.861 flat angles P-C4'-P energy: -60.101 tors. eta vs tors. theta energy: -101.723 Dist. restrs. and SS energy: 0.567 (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: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1376.885685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.885685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.165448 (E_RNA) where: Base-Base interactions energy: -969.864 where: short stacking energy: -384.550 Base-Backbone interact. energy: -0.174 local terms energy: -408.127466 where: bonds (distance) C4'-P energy: -83.172 bonds (distance) P-C4' energy: -78.132 flat angles C4'-P-C4' energy: -82.528 flat angles P-C4'-P energy: -65.388 tors. eta vs tors. theta energy: -98.909 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: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1311.111787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.111787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.690155 (E_RNA) where: Base-Base interactions energy: -903.050 where: short stacking energy: -358.523 Base-Backbone interact. energy: -3.203 local terms energy: -405.437633 where: bonds (distance) C4'-P energy: -83.859 bonds (distance) P-C4' energy: -85.172 flat angles C4'-P-C4' energy: -95.081 flat angles P-C4'-P energy: -53.347 tors. eta vs tors. theta energy: -87.978 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1262.122680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.122680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.242390 (E_RNA) where: Base-Base interactions energy: -867.518 where: short stacking energy: -330.208 Base-Backbone interact. energy: 6.585 local terms energy: -403.309514 where: bonds (distance) C4'-P energy: -76.173 bonds (distance) P-C4' energy: -76.848 flat angles C4'-P-C4' energy: -98.464 flat angles P-C4'-P energy: -64.146 tors. eta vs tors. theta energy: -87.678 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1219.396113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.396113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.614388 (E_RNA) where: Base-Base interactions energy: -836.952 where: short stacking energy: -337.534 Base-Backbone interact. energy: 1.317 local terms energy: -395.978588 where: bonds (distance) C4'-P energy: -80.678 bonds (distance) P-C4' energy: -78.556 flat angles C4'-P-C4' energy: -97.622 flat angles P-C4'-P energy: -56.538 tors. eta vs tors. theta energy: -82.585 Dist. restrs. and SS energy: 12.218 (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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1101.572724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.572724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.016799 (E_RNA) where: Base-Base interactions energy: -769.928 where: short stacking energy: -300.894 Base-Backbone interact. energy: -0.338 local terms energy: -339.751408 where: bonds (distance) C4'-P energy: -62.157 bonds (distance) P-C4' energy: -68.931 flat angles C4'-P-C4' energy: -78.457 flat angles P-C4'-P energy: -50.158 tors. eta vs tors. theta energy: -80.048 Dist. restrs. and SS energy: 8.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1053.699803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.699803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.995384 (E_RNA) where: Base-Base interactions energy: -715.488 where: short stacking energy: -276.042 Base-Backbone interact. energy: 0.408 local terms energy: -349.915029 where: bonds (distance) C4'-P energy: -78.244 bonds (distance) P-C4' energy: -66.028 flat angles C4'-P-C4' energy: -85.472 flat angles P-C4'-P energy: -52.871 tors. eta vs tors. theta energy: -67.300 Dist. restrs. and SS energy: 11.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1654.312833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.312833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.015646 (E_RNA) where: Base-Base interactions energy: -1189.692 where: short stacking energy: -458.752 Base-Backbone interact. energy: 0.098 local terms energy: -466.421474 where: bonds (distance) C4'-P energy: -88.596 bonds (distance) P-C4' energy: -87.498 flat angles C4'-P-C4' energy: -94.426 flat angles P-C4'-P energy: -70.716 tors. eta vs tors. theta energy: -125.185 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: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1611.579002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.579002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.217511 (E_RNA) where: Base-Base interactions energy: -1131.179 where: short stacking energy: -451.450 Base-Backbone interact. energy: -0.668 local terms energy: -480.370342 where: bonds (distance) C4'-P energy: -89.461 bonds (distance) P-C4' energy: -97.108 flat angles C4'-P-C4' energy: -99.681 flat angles P-C4'-P energy: -69.495 tors. eta vs tors. theta energy: -124.626 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1522.575912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.575912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.415184 (E_RNA) where: Base-Base interactions energy: -1076.130 where: short stacking energy: -440.238 Base-Backbone interact. energy: -2.762 local terms energy: -448.522449 where: bonds (distance) C4'-P energy: -79.945 bonds (distance) P-C4' energy: -82.322 flat angles C4'-P-C4' energy: -100.184 flat angles P-C4'-P energy: -67.508 tors. eta vs tors. theta energy: -118.564 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: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1470.399964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.399964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.755087 (E_RNA) where: Base-Base interactions energy: -1019.835 where: short stacking energy: -415.615 Base-Backbone interact. energy: 0.759 local terms energy: -452.678859 where: bonds (distance) C4'-P energy: -95.500 bonds (distance) P-C4' energy: -83.034 flat angles C4'-P-C4' energy: -97.789 flat angles P-C4'-P energy: -52.009 tors. eta vs tors. theta energy: -124.347 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1380.474445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.474445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.164875 (E_RNA) where: Base-Base interactions energy: -987.974 where: short stacking energy: -389.755 Base-Backbone interact. energy: 0.198 local terms energy: -394.389473 where: bonds (distance) C4'-P energy: -78.676 bonds (distance) P-C4' energy: -71.084 flat angles C4'-P-C4' energy: -85.383 flat angles P-C4'-P energy: -62.642 tors. eta vs tors. theta energy: -96.604 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1313.317550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.317550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.218235 (E_RNA) where: Base-Base interactions energy: -915.047 where: short stacking energy: -361.283 Base-Backbone interact. energy: -2.922 local terms energy: -397.249286 where: bonds (distance) C4'-P energy: -72.834 bonds (distance) P-C4' energy: -79.000 flat angles C4'-P-C4' energy: -86.508 flat angles P-C4'-P energy: -66.563 tors. eta vs tors. theta energy: -92.344 Dist. restrs. and SS energy: 1.901 (S_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: -1244.303316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.303316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.686493 (E_RNA) where: Base-Base interactions energy: -857.454 where: short stacking energy: -358.310 Base-Backbone interact. energy: 0.010 local terms energy: -389.242609 where: bonds (distance) C4'-P energy: -74.632 bonds (distance) P-C4' energy: -87.378 flat angles C4'-P-C4' energy: -86.879 flat angles P-C4'-P energy: -57.559 tors. eta vs tors. theta energy: -82.795 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: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1208.213871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.213871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.700492 (E_RNA) where: Base-Base interactions energy: -861.995 where: short stacking energy: -346.379 Base-Backbone interact. energy: 4.232 local terms energy: -358.938337 where: bonds (distance) C4'-P energy: -69.106 bonds (distance) P-C4' energy: -71.764 flat angles C4'-P-C4' energy: -74.102 flat angles P-C4'-P energy: -50.657 tors. eta vs tors. theta energy: -93.310 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: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1139.791609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.791609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.360968 (E_RNA) where: Base-Base interactions energy: -793.085 where: short stacking energy: -303.702 Base-Backbone interact. energy: -0.492 local terms energy: -349.784235 where: bonds (distance) C4'-P energy: -83.984 bonds (distance) P-C4' energy: -65.559 flat angles C4'-P-C4' energy: -76.862 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -78.502 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1031.491069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.491069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.766064 (E_RNA) where: Base-Base interactions energy: -724.270 where: short stacking energy: -278.520 Base-Backbone interact. energy: -0.988 local terms energy: -316.507867 where: bonds (distance) C4'-P energy: -74.541 bonds (distance) P-C4' energy: -77.308 flat angles C4'-P-C4' energy: -67.881 flat angles P-C4'-P energy: -45.912 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 10.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1652.952503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.952503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.447197 (E_RNA) where: Base-Base interactions energy: -1165.351 where: short stacking energy: -430.661 Base-Backbone interact. energy: -4.235 local terms energy: -484.861238 where: bonds (distance) C4'-P energy: -92.612 bonds (distance) P-C4' energy: -91.264 flat angles C4'-P-C4' energy: -103.744 flat angles P-C4'-P energy: -75.659 tors. eta vs tors. theta energy: -121.583 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1583.027328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.027328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.453700 (E_RNA) where: Base-Base interactions energy: -1129.827 where: short stacking energy: -446.623 Base-Backbone interact. energy: -2.070 local terms energy: -451.556725 where: bonds (distance) C4'-P energy: -82.979 bonds (distance) P-C4' energy: -94.417 flat angles C4'-P-C4' energy: -94.133 flat angles P-C4'-P energy: -63.998 tors. eta vs tors. theta energy: -116.030 Dist. restrs. and SS energy: 0.426 (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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1526.190872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.190872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.237089 (E_RNA) where: Base-Base interactions energy: -1068.302 where: short stacking energy: -422.451 Base-Backbone interact. energy: -1.994 local terms energy: -462.940995 where: bonds (distance) C4'-P energy: -87.727 bonds (distance) P-C4' energy: -93.204 flat angles C4'-P-C4' energy: -98.844 flat angles P-C4'-P energy: -65.008 tors. eta vs tors. theta energy: -118.158 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: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1425.042961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.042961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.883483 (E_RNA) where: Base-Base interactions energy: -998.018 where: short stacking energy: -400.517 Base-Backbone interact. energy: -2.362 local terms energy: -425.503879 where: bonds (distance) C4'-P energy: -78.885 bonds (distance) P-C4' energy: -96.557 flat angles C4'-P-C4' energy: -89.975 flat angles P-C4'-P energy: -54.949 tors. eta vs tors. theta energy: -105.138 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1347.604965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.604965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.014998 (E_RNA) where: Base-Base interactions energy: -970.499 where: short stacking energy: -378.612 Base-Backbone interact. energy: 0.488 local terms energy: -380.004051 where: bonds (distance) C4'-P energy: -62.858 bonds (distance) P-C4' energy: -82.616 flat angles C4'-P-C4' energy: -87.970 flat angles P-C4'-P energy: -47.881 tors. eta vs tors. theta energy: -98.680 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: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1306.717109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.717109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.151428 (E_RNA) where: Base-Base interactions energy: -929.420 where: short stacking energy: -357.695 Base-Backbone interact. energy: 5.135 local terms energy: -383.866538 where: bonds (distance) C4'-P energy: -84.309 bonds (distance) P-C4' energy: -86.187 flat angles C4'-P-C4' energy: -91.388 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -81.218 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: 380 Temperature: 1.200000 Total energy: -1236.913117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.913117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.338422 (E_RNA) where: Base-Base interactions energy: -876.012 where: short stacking energy: -322.077 Base-Backbone interact. energy: -3.419 local terms energy: -361.907517 where: bonds (distance) C4'-P energy: -78.801 bonds (distance) P-C4' energy: -73.638 flat angles C4'-P-C4' energy: -87.283 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -81.930 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: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1211.343862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.343862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.643656 (E_RNA) where: Base-Base interactions energy: -884.487 where: short stacking energy: -326.994 Base-Backbone interact. energy: 4.675 local terms energy: -332.830829 where: bonds (distance) C4'-P energy: -72.641 bonds (distance) P-C4' energy: -78.193 flat angles C4'-P-C4' energy: -70.217 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -76.562 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1123.488314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.488314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.424502 (E_RNA) where: Base-Base interactions energy: -787.986 where: short stacking energy: -299.333 Base-Backbone interact. energy: -2.192 local terms energy: -341.247044 where: bonds (distance) C4'-P energy: -73.521 bonds (distance) P-C4' energy: -63.345 flat angles C4'-P-C4' energy: -84.165 flat angles P-C4'-P energy: -50.596 tors. eta vs tors. theta energy: -69.620 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1026.461405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.461405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.064521 (E_RNA) where: Base-Base interactions energy: -705.571 where: short stacking energy: -281.715 Base-Backbone interact. energy: -0.697 local terms energy: -329.796410 where: bonds (distance) C4'-P energy: -70.435 bonds (distance) P-C4' energy: -64.581 flat angles C4'-P-C4' energy: -77.510 flat angles P-C4'-P energy: -50.842 tors. eta vs tors. theta energy: -66.428 Dist. restrs. and SS energy: 9.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1665.158453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.158453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.271011 (E_RNA) where: Base-Base interactions energy: -1186.960 where: short stacking energy: -438.290 Base-Backbone interact. energy: -1.465 local terms energy: -477.845722 where: bonds (distance) C4'-P energy: -88.385 bonds (distance) P-C4' energy: -91.978 flat angles C4'-P-C4' energy: -106.509 flat angles P-C4'-P energy: -70.147 tors. eta vs tors. theta energy: -120.826 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1593.064611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.064611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.396016 (E_RNA) where: Base-Base interactions energy: -1123.281 where: short stacking energy: -463.307 Base-Backbone interact. energy: -1.448 local terms energy: -469.667376 where: bonds (distance) C4'-P energy: -91.344 bonds (distance) P-C4' energy: -86.172 flat angles C4'-P-C4' energy: -93.036 flat angles P-C4'-P energy: -75.535 tors. eta vs tors. theta energy: -123.580 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1524.721857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.721857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.702598 (E_RNA) where: Base-Base interactions energy: -1070.084 where: short stacking energy: -405.741 Base-Backbone interact. energy: -0.202 local terms energy: -461.416929 where: bonds (distance) C4'-P energy: -84.872 bonds (distance) P-C4' energy: -95.374 flat angles C4'-P-C4' energy: -100.041 flat angles P-C4'-P energy: -69.097 tors. eta vs tors. theta energy: -112.033 Dist. restrs. and SS energy: 6.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1468.065031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.065031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.399640 (E_RNA) where: Base-Base interactions energy: -1022.572 where: short stacking energy: -408.255 Base-Backbone interact. energy: -1.101 local terms energy: -445.726057 where: bonds (distance) C4'-P energy: -92.108 bonds (distance) P-C4' energy: -80.236 flat angles C4'-P-C4' energy: -94.266 flat angles P-C4'-P energy: -69.975 tors. eta vs tors. theta energy: -109.141 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: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1355.325508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.325508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.261749 (E_RNA) where: Base-Base interactions energy: -941.652 where: short stacking energy: -370.899 Base-Backbone interact. energy: 0.388 local terms energy: -415.998101 where: bonds (distance) C4'-P energy: -83.447 bonds (distance) P-C4' energy: -89.308 flat angles C4'-P-C4' energy: -98.383 flat angles P-C4'-P energy: -55.793 tors. eta vs tors. theta energy: -89.067 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1300.575996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.575996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.074468 (E_RNA) where: Base-Base interactions energy: -921.059 where: short stacking energy: -344.576 Base-Backbone interact. energy: 1.871 local terms energy: -384.887324 where: bonds (distance) C4'-P energy: -78.902 bonds (distance) P-C4' energy: -85.611 flat angles C4'-P-C4' energy: -77.619 flat angles P-C4'-P energy: -54.171 tors. eta vs tors. theta energy: -88.585 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1258.235721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.235721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.647724 (E_RNA) where: Base-Base interactions energy: -882.371 where: short stacking energy: -344.971 Base-Backbone interact. energy: -0.885 local terms energy: -376.390939 where: bonds (distance) C4'-P energy: -86.386 bonds (distance) P-C4' energy: -69.820 flat angles C4'-P-C4' energy: -85.247 flat angles P-C4'-P energy: -46.965 tors. eta vs tors. theta energy: -87.974 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1206.754402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.754402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.222284 (E_RNA) where: Base-Base interactions energy: -866.487 where: short stacking energy: -332.196 Base-Backbone interact. energy: 1.809 local terms energy: -344.544508 where: bonds (distance) C4'-P energy: -61.602 bonds (distance) P-C4' energy: -76.657 flat angles C4'-P-C4' energy: -70.626 flat angles P-C4'-P energy: -57.446 tors. eta vs tors. theta energy: -78.213 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: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1060.518315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.518315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.644843 (E_RNA) where: Base-Base interactions energy: -743.384 where: short stacking energy: -281.389 Base-Backbone interact. energy: 2.170 local terms energy: -331.431403 where: bonds (distance) C4'-P energy: -83.602 bonds (distance) P-C4' energy: -72.481 flat angles C4'-P-C4' energy: -78.633 flat angles P-C4'-P energy: -40.748 tors. eta vs tors. theta energy: -55.967 Dist. restrs. and SS energy: 12.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1037.792955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.792955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.506619 (E_RNA) where: Base-Base interactions energy: -705.450 where: short stacking energy: -277.501 Base-Backbone interact. energy: 1.999 local terms energy: -345.055915 where: bonds (distance) C4'-P energy: -77.728 bonds (distance) P-C4' energy: -91.759 flat angles C4'-P-C4' energy: -83.491 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -60.168 Dist. restrs. and SS energy: 10.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1676.318406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.318406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.872653 (E_RNA) where: Base-Base interactions energy: -1202.254 where: short stacking energy: -437.118 Base-Backbone interact. energy: -2.239 local terms energy: -473.378938 where: bonds (distance) C4'-P energy: -80.355 bonds (distance) P-C4' energy: -89.855 flat angles C4'-P-C4' energy: -102.896 flat angles P-C4'-P energy: -84.834 tors. eta vs tors. theta energy: -115.440 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1601.145281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.145281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.321598 (E_RNA) where: Base-Base interactions energy: -1118.778 where: short stacking energy: -455.265 Base-Backbone interact. energy: -2.526 local terms energy: -481.017252 where: bonds (distance) C4'-P energy: -86.740 bonds (distance) P-C4' energy: -89.450 flat angles C4'-P-C4' energy: -100.526 flat angles P-C4'-P energy: -71.336 tors. eta vs tors. theta energy: -132.965 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1555.162000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.162000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.504884 (E_RNA) where: Base-Base interactions energy: -1091.656 where: short stacking energy: -430.692 Base-Backbone interact. energy: -1.601 local terms energy: -468.248248 where: bonds (distance) C4'-P energy: -91.141 bonds (distance) P-C4' energy: -90.621 flat angles C4'-P-C4' energy: -101.000 flat angles P-C4'-P energy: -67.931 tors. eta vs tors. theta energy: -117.555 Dist. restrs. and SS energy: 6.343 (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: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1434.559985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.559985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.252689 (E_RNA) where: Base-Base interactions energy: -1003.638 where: short stacking energy: -411.162 Base-Backbone interact. energy: -3.000 local terms energy: -429.614245 where: bonds (distance) C4'-P energy: -74.107 bonds (distance) P-C4' energy: -84.378 flat angles C4'-P-C4' energy: -101.423 flat angles P-C4'-P energy: -61.098 tors. eta vs tors. theta energy: -108.608 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1335.525694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.525694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.894446 (E_RNA) where: Base-Base interactions energy: -939.041 where: short stacking energy: -392.547 Base-Backbone interact. energy: -2.352 local terms energy: -401.501745 where: bonds (distance) C4'-P energy: -71.300 bonds (distance) P-C4' energy: -83.410 flat angles C4'-P-C4' energy: -91.013 flat angles P-C4'-P energy: -53.946 tors. eta vs tors. theta energy: -101.833 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: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1333.748176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.748176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.022985 (E_RNA) where: Base-Base interactions energy: -948.065 where: short stacking energy: -379.259 Base-Backbone interact. energy: 0.541 local terms energy: -387.499062 where: bonds (distance) C4'-P energy: -61.279 bonds (distance) P-C4' energy: -80.739 flat angles C4'-P-C4' energy: -88.589 flat angles P-C4'-P energy: -53.291 tors. eta vs tors. theta energy: -103.601 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1279.532547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.532547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.432218 (E_RNA) where: Base-Base interactions energy: -894.797 where: short stacking energy: -342.139 Base-Backbone interact. energy: 1.364 local terms energy: -390.999680 where: bonds (distance) C4'-P energy: -71.020 bonds (distance) P-C4' energy: -81.226 flat angles C4'-P-C4' energy: -84.347 flat angles P-C4'-P energy: -71.137 tors. eta vs tors. theta energy: -83.270 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1206.043608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.043608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.399762 (E_RNA) where: Base-Base interactions energy: -866.847 where: short stacking energy: -316.756 Base-Backbone interact. energy: -1.736 local terms energy: -341.816233 where: bonds (distance) C4'-P energy: -60.248 bonds (distance) P-C4' energy: -69.686 flat angles C4'-P-C4' energy: -91.807 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -77.234 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1126.682528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.682528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.341022 (E_RNA) where: Base-Base interactions energy: -782.818 where: short stacking energy: -312.319 Base-Backbone interact. energy: 0.126 local terms energy: -355.649086 where: bonds (distance) C4'-P energy: -70.820 bonds (distance) P-C4' energy: -88.110 flat angles C4'-P-C4' energy: -72.287 flat angles P-C4'-P energy: -54.581 tors. eta vs tors. theta energy: -69.852 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: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1043.376415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.376415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.792221 (E_RNA) where: Base-Base interactions energy: -735.488 where: short stacking energy: -279.932 Base-Backbone interact. energy: -1.762 local terms energy: -311.542842 where: bonds (distance) C4'-P energy: -67.654 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -70.495 flat angles P-C4'-P energy: -53.331 tors. eta vs tors. theta energy: -56.174 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1671.752466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.752466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.985952 (E_RNA) where: Base-Base interactions energy: -1191.513 where: short stacking energy: -440.474 Base-Backbone interact. energy: -3.729 local terms energy: -477.743587 where: bonds (distance) C4'-P energy: -96.687 bonds (distance) P-C4' energy: -98.681 flat angles C4'-P-C4' energy: -97.225 flat angles P-C4'-P energy: -64.525 tors. eta vs tors. theta energy: -120.626 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1606.857629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.857629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.392611 (E_RNA) where: Base-Base interactions energy: -1132.243 where: short stacking energy: -448.199 Base-Backbone interact. energy: -3.787 local terms energy: -471.362931 where: bonds (distance) C4'-P energy: -90.078 bonds (distance) P-C4' energy: -90.416 flat angles C4'-P-C4' energy: -102.839 flat angles P-C4'-P energy: -66.119 tors. eta vs tors. theta energy: -121.912 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1533.087621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.087621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.452766 (E_RNA) where: Base-Base interactions energy: -1074.346 where: short stacking energy: -415.141 Base-Backbone interact. energy: -1.945 local terms energy: -464.161224 where: bonds (distance) C4'-P energy: -83.026 bonds (distance) P-C4' energy: -96.404 flat angles C4'-P-C4' energy: -106.304 flat angles P-C4'-P energy: -62.022 tors. eta vs tors. theta energy: -116.406 Dist. restrs. and SS energy: 7.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1365.265514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.265514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.596036 (E_RNA) where: Base-Base interactions energy: -955.972 where: short stacking energy: -391.488 Base-Backbone interact. energy: -2.958 local terms energy: -420.665924 where: bonds (distance) C4'-P energy: -84.875 bonds (distance) P-C4' energy: -80.141 flat angles C4'-P-C4' energy: -86.608 flat angles P-C4'-P energy: -67.839 tors. eta vs tors. theta energy: -101.203 Dist. restrs. and SS energy: 14.331 (S_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: 383 Temperature: 1.100000 Total energy: -1389.759246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.759246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.891419 (E_RNA) where: Base-Base interactions energy: -958.119 where: short stacking energy: -369.619 Base-Backbone interact. energy: -1.306 local terms energy: -431.466387 where: bonds (distance) C4'-P energy: -84.409 bonds (distance) P-C4' energy: -92.413 flat angles C4'-P-C4' energy: -92.651 flat angles P-C4'-P energy: -60.500 tors. eta vs tors. theta energy: -101.494 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1259.571407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.571407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.053895 (E_RNA) where: Base-Base interactions energy: -886.624 where: short stacking energy: -351.038 Base-Backbone interact. energy: 1.682 local terms energy: -380.111650 where: bonds (distance) C4'-P energy: -79.158 bonds (distance) P-C4' energy: -78.702 flat angles C4'-P-C4' energy: -85.353 flat angles P-C4'-P energy: -51.809 tors. eta vs tors. theta energy: -85.089 Dist. restrs. and SS energy: 5.482 (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: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1261.714164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.714164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.064960 (E_RNA) where: Base-Base interactions energy: -912.966 where: short stacking energy: -352.328 Base-Backbone interact. energy: 0.751 local terms energy: -354.849561 where: bonds (distance) C4'-P energy: -69.842 bonds (distance) P-C4' energy: -81.158 flat angles C4'-P-C4' energy: -72.897 flat angles P-C4'-P energy: -55.886 tors. eta vs tors. theta energy: -75.067 Dist. restrs. and SS energy: 5.351 (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: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1170.884010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.884010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.249890 (E_RNA) where: Base-Base interactions energy: -804.276 where: short stacking energy: -318.951 Base-Backbone interact. energy: 1.731 local terms energy: -374.705239 where: bonds (distance) C4'-P energy: -86.414 bonds (distance) P-C4' energy: -77.183 flat angles C4'-P-C4' energy: -80.018 flat angles P-C4'-P energy: -59.327 tors. eta vs tors. theta energy: -71.763 Dist. restrs. and SS energy: 6.366 (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: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1115.879891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.879891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.867408 (E_RNA) where: Base-Base interactions energy: -811.651 where: short stacking energy: -307.171 Base-Backbone interact. energy: 4.338 local terms energy: -314.554170 where: bonds (distance) C4'-P energy: -59.826 bonds (distance) P-C4' energy: -70.154 flat angles C4'-P-C4' energy: -88.928 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -52.565 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1077.052450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.052450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.450740 (E_RNA) where: Base-Base interactions energy: -749.699 where: short stacking energy: -295.772 Base-Backbone interact. energy: -0.037 local terms energy: -335.715033 where: bonds (distance) C4'-P energy: -72.819 bonds (distance) P-C4' energy: -94.684 flat angles C4'-P-C4' energy: -70.337 flat angles P-C4'-P energy: -44.942 tors. eta vs tors. theta energy: -52.933 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: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1656.843247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.843247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.197285 (E_RNA) where: Base-Base interactions energy: -1217.952 where: short stacking energy: -449.773 Base-Backbone interact. energy: -0.328 local terms energy: -440.917655 where: bonds (distance) C4'-P energy: -79.972 bonds (distance) P-C4' energy: -86.212 flat angles C4'-P-C4' energy: -92.326 flat angles P-C4'-P energy: -64.128 tors. eta vs tors. theta energy: -118.280 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1608.775094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.775094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.628406 (E_RNA) where: Base-Base interactions energy: -1137.067 where: short stacking energy: -439.723 Base-Backbone interact. energy: -1.063 local terms energy: -471.498843 where: bonds (distance) C4'-P energy: -87.547 bonds (distance) P-C4' energy: -86.584 flat angles C4'-P-C4' energy: -103.900 flat angles P-C4'-P energy: -65.814 tors. eta vs tors. theta energy: -127.655 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1521.977586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.977586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.214451 (E_RNA) where: Base-Base interactions energy: -1067.507 where: short stacking energy: -416.998 Base-Backbone interact. energy: 0.004 local terms energy: -460.711350 where: bonds (distance) C4'-P energy: -93.124 bonds (distance) P-C4' energy: -90.809 flat angles C4'-P-C4' energy: -93.333 flat angles P-C4'-P energy: -63.208 tors. eta vs tors. theta energy: -120.237 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1385.158779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.158779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.967180 (E_RNA) where: Base-Base interactions energy: -969.113 where: short stacking energy: -375.114 Base-Backbone interact. energy: -1.946 local terms energy: -426.907708 where: bonds (distance) C4'-P energy: -83.333 bonds (distance) P-C4' energy: -72.769 flat angles C4'-P-C4' energy: -101.277 flat angles P-C4'-P energy: -65.016 tors. eta vs tors. theta energy: -104.513 Dist. restrs. and SS energy: 12.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1388.124149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.124149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.971704 (E_RNA) where: Base-Base interactions energy: -984.945 where: short stacking energy: -382.302 Base-Backbone interact. energy: 2.421 local terms energy: -407.447740 where: bonds (distance) C4'-P energy: -64.198 bonds (distance) P-C4' energy: -89.070 flat angles C4'-P-C4' energy: -90.745 flat angles P-C4'-P energy: -58.548 tors. eta vs tors. theta energy: -104.887 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1303.776585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.776585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.909404 (E_RNA) where: Base-Base interactions energy: -928.918 where: short stacking energy: -369.882 Base-Backbone interact. energy: -1.953 local terms energy: -375.038737 where: bonds (distance) C4'-P energy: -70.642 bonds (distance) P-C4' energy: -80.252 flat angles C4'-P-C4' energy: -100.207 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -83.078 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: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1218.932600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.932600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.415486 (E_RNA) where: Base-Base interactions energy: -847.372 where: short stacking energy: -341.357 Base-Backbone interact. energy: 4.779 local terms energy: -381.822411 where: bonds (distance) C4'-P energy: -88.796 bonds (distance) P-C4' energy: -72.858 flat angles C4'-P-C4' energy: -84.244 flat angles P-C4'-P energy: -55.121 tors. eta vs tors. theta energy: -80.803 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1235.066881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.066881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.254745 (E_RNA) where: Base-Base interactions energy: -884.545 where: short stacking energy: -329.692 Base-Backbone interact. energy: 0.076 local terms energy: -352.786608 where: bonds (distance) C4'-P energy: -75.790 bonds (distance) P-C4' energy: -63.953 flat angles C4'-P-C4' energy: -86.450 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -82.875 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1087.061587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.061587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.432688 (E_RNA) where: Base-Base interactions energy: -782.753 where: short stacking energy: -297.038 Base-Backbone interact. energy: -1.517 local terms energy: -305.162770 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -78.017 flat angles C4'-P-C4' energy: -67.521 flat angles P-C4'-P energy: -46.856 tors. eta vs tors. theta energy: -62.131 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: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1067.113926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.113926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.371335 (E_RNA) where: Base-Base interactions energy: -720.950 where: short stacking energy: -287.659 Base-Backbone interact. energy: -2.506 local terms energy: -345.915596 where: bonds (distance) C4'-P energy: -72.220 bonds (distance) P-C4' energy: -83.392 flat angles C4'-P-C4' energy: -81.429 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -71.519 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1641.304166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.304166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.846494 (E_RNA) where: Base-Base interactions energy: -1153.860 where: short stacking energy: -428.421 Base-Backbone interact. energy: -3.352 local terms energy: -485.634768 where: bonds (distance) C4'-P energy: -99.822 bonds (distance) P-C4' energy: -93.124 flat angles C4'-P-C4' energy: -105.479 flat angles P-C4'-P energy: -65.499 tors. eta vs tors. theta energy: -121.711 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1596.081195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.081195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.382743 (E_RNA) where: Base-Base interactions energy: -1127.815 where: short stacking energy: -418.144 Base-Backbone interact. energy: -3.001 local terms energy: -466.566551 where: bonds (distance) C4'-P energy: -91.589 bonds (distance) P-C4' energy: -92.055 flat angles C4'-P-C4' energy: -97.361 flat angles P-C4'-P energy: -66.831 tors. eta vs tors. theta energy: -118.732 Dist. restrs. and SS energy: 1.302 (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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1506.800129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.800129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.939594 (E_RNA) where: Base-Base interactions energy: -1061.284 where: short stacking energy: -421.440 Base-Backbone interact. energy: -2.653 local terms energy: -449.002117 where: bonds (distance) C4'-P energy: -82.401 bonds (distance) P-C4' energy: -96.464 flat angles C4'-P-C4' energy: -93.230 flat angles P-C4'-P energy: -66.792 tors. eta vs tors. theta energy: -110.116 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1421.035232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.035232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.540678 (E_RNA) where: Base-Base interactions energy: -971.992 where: short stacking energy: -367.911 Base-Backbone interact. energy: -2.497 local terms energy: -448.051090 where: bonds (distance) C4'-P energy: -81.635 bonds (distance) P-C4' energy: -89.135 flat angles C4'-P-C4' energy: -106.076 flat angles P-C4'-P energy: -61.586 tors. eta vs tors. theta energy: -109.620 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: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1348.104018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.104018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.144405 (E_RNA) where: Base-Base interactions energy: -948.375 where: short stacking energy: -385.337 Base-Backbone interact. energy: -2.963 local terms energy: -405.806013 where: bonds (distance) C4'-P energy: -73.040 bonds (distance) P-C4' energy: -79.154 flat angles C4'-P-C4' energy: -91.836 flat angles P-C4'-P energy: -64.907 tors. eta vs tors. theta energy: -96.869 Dist. restrs. and SS energy: 9.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1271.766317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.766317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.124169 (E_RNA) where: Base-Base interactions energy: -909.346 where: short stacking energy: -361.711 Base-Backbone interact. energy: 1.730 local terms energy: -374.508459 where: bonds (distance) C4'-P energy: -58.317 bonds (distance) P-C4' energy: -83.397 flat angles C4'-P-C4' energy: -87.857 flat angles P-C4'-P energy: -56.348 tors. eta vs tors. theta energy: -88.589 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: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1245.133844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.133844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.021344 (E_RNA) where: Base-Base interactions energy: -869.941 where: short stacking energy: -344.597 Base-Backbone interact. energy: 4.085 local terms energy: -384.164883 where: bonds (distance) C4'-P energy: -75.539 bonds (distance) P-C4' energy: -76.290 flat angles C4'-P-C4' energy: -91.445 flat angles P-C4'-P energy: -63.465 tors. eta vs tors. theta energy: -77.425 Dist. restrs. and SS energy: 4.887 (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: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1208.783817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.783817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.677386 (E_RNA) where: Base-Base interactions energy: -838.279 where: short stacking energy: -327.581 Base-Backbone interact. energy: -0.484 local terms energy: -373.914632 where: bonds (distance) C4'-P energy: -66.336 bonds (distance) P-C4' energy: -78.550 flat angles C4'-P-C4' energy: -84.782 flat angles P-C4'-P energy: -52.623 tors. eta vs tors. theta energy: -91.623 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1128.595219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.595219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.864693 (E_RNA) where: Base-Base interactions energy: -789.058 where: short stacking energy: -294.632 Base-Backbone interact. energy: 0.974 local terms energy: -344.781196 where: bonds (distance) C4'-P energy: -74.002 bonds (distance) P-C4' energy: -79.317 flat angles C4'-P-C4' energy: -79.989 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -72.426 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: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1091.765552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.765552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.196351 (E_RNA) where: Base-Base interactions energy: -778.847 where: short stacking energy: -317.646 Base-Backbone interact. energy: -0.165 local terms energy: -319.183815 where: bonds (distance) C4'-P energy: -66.290 bonds (distance) P-C4' energy: -69.904 flat angles C4'-P-C4' energy: -72.509 flat angles P-C4'-P energy: -40.692 tors. eta vs tors. theta energy: -69.789 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1627.058887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.058887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.891701 (E_RNA) where: Base-Base interactions energy: -1174.104 where: short stacking energy: -446.630 Base-Backbone interact. energy: -5.564 local terms energy: -449.224082 where: bonds (distance) C4'-P energy: -95.493 bonds (distance) P-C4' energy: -77.862 flat angles C4'-P-C4' energy: -102.145 flat angles P-C4'-P energy: -56.413 tors. eta vs tors. theta energy: -117.311 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: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1613.782551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.782551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.064596 (E_RNA) where: Base-Base interactions energy: -1143.157 where: short stacking energy: -448.004 Base-Backbone interact. energy: -3.193 local terms energy: -468.714023 where: bonds (distance) C4'-P energy: -93.991 bonds (distance) P-C4' energy: -91.439 flat angles C4'-P-C4' energy: -93.272 flat angles P-C4'-P energy: -59.744 tors. eta vs tors. theta energy: -130.268 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1547.908759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.908759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.516650 (E_RNA) where: Base-Base interactions energy: -1104.220 where: short stacking energy: -441.171 Base-Backbone interact. energy: 0.198 local terms energy: -448.494531 where: bonds (distance) C4'-P energy: -83.903 bonds (distance) P-C4' energy: -82.700 flat angles C4'-P-C4' energy: -86.521 flat angles P-C4'-P energy: -70.970 tors. eta vs tors. theta energy: -124.400 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: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1423.708445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.708445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.737068 (E_RNA) where: Base-Base interactions energy: -1020.384 where: short stacking energy: -394.747 Base-Backbone interact. energy: -2.264 local terms energy: -402.089075 where: bonds (distance) C4'-P energy: -81.745 bonds (distance) P-C4' energy: -80.408 flat angles C4'-P-C4' energy: -85.455 flat angles P-C4'-P energy: -51.086 tors. eta vs tors. theta energy: -103.395 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1315.483063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.483063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.231838 (E_RNA) where: Base-Base interactions energy: -915.100 where: short stacking energy: -366.219 Base-Backbone interact. energy: -0.688 local terms energy: -407.443708 where: bonds (distance) C4'-P energy: -86.404 bonds (distance) P-C4' energy: -83.949 flat angles C4'-P-C4' energy: -91.299 flat angles P-C4'-P energy: -56.795 tors. eta vs tors. theta energy: -88.996 Dist. restrs. and SS energy: 7.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1311.589921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.589921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.942103 (E_RNA) where: Base-Base interactions energy: -899.224 where: short stacking energy: -362.820 Base-Backbone interact. energy: 3.462 local terms energy: -420.180236 where: bonds (distance) C4'-P energy: -85.839 bonds (distance) P-C4' energy: -80.964 flat angles C4'-P-C4' energy: -88.528 flat angles P-C4'-P energy: -59.430 tors. eta vs tors. theta energy: -105.421 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: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1270.950014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.950014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.114615 (E_RNA) where: Base-Base interactions energy: -902.772 where: short stacking energy: -355.863 Base-Backbone interact. energy: -0.389 local terms energy: -368.954228 where: bonds (distance) C4'-P energy: -77.854 bonds (distance) P-C4' energy: -81.519 flat angles C4'-P-C4' energy: -94.029 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -87.981 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1199.164491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.164491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.040672 (E_RNA) where: Base-Base interactions energy: -877.582 where: short stacking energy: -309.736 Base-Backbone interact. energy: -2.146 local terms energy: -320.313008 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -87.420 flat angles C4'-P-C4' energy: -78.534 flat angles P-C4'-P energy: -46.628 tors. eta vs tors. theta energy: -58.312 Dist. restrs. and SS energy: 0.876 (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: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1071.677622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.677622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.605717 (E_RNA) where: Base-Base interactions energy: -771.240 where: short stacking energy: -300.431 Base-Backbone interact. energy: 0.619 local terms energy: -315.984407 where: bonds (distance) C4'-P energy: -69.058 bonds (distance) P-C4' energy: -75.104 flat angles C4'-P-C4' energy: -67.777 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -70.676 Dist. restrs. and SS energy: 14.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1040.881740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.881740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.993735 (E_RNA) where: Base-Base interactions energy: -727.071 where: short stacking energy: -292.190 Base-Backbone interact. energy: -2.118 local terms energy: -314.804607 where: bonds (distance) C4'-P energy: -69.826 bonds (distance) P-C4' energy: -67.824 flat angles C4'-P-C4' energy: -75.639 flat angles P-C4'-P energy: -47.356 tors. eta vs tors. theta energy: -54.160 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1635.528910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.528910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.704533 (E_RNA) where: Base-Base interactions energy: -1169.425 where: short stacking energy: -416.585 Base-Backbone interact. energy: -3.775 local terms energy: -463.504221 where: bonds (distance) C4'-P energy: -93.180 bonds (distance) P-C4' energy: -94.143 flat angles C4'-P-C4' energy: -97.116 flat angles P-C4'-P energy: -63.759 tors. eta vs tors. theta energy: -115.307 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1631.947971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.947971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.469550 (E_RNA) where: Base-Base interactions energy: -1156.146 where: short stacking energy: -452.782 Base-Backbone interact. energy: -1.991 local terms energy: -474.332551 where: bonds (distance) C4'-P energy: -82.728 bonds (distance) P-C4' energy: -89.269 flat angles C4'-P-C4' energy: -106.791 flat angles P-C4'-P energy: -63.131 tors. eta vs tors. theta energy: -132.413 Dist. restrs. and SS energy: 0.522 (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: 387 Temperature: 1.000000 Total energy: -1529.075104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.075104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.113763 (E_RNA) where: Base-Base interactions energy: -1068.532 where: short stacking energy: -413.583 Base-Backbone interact. energy: -0.239 local terms energy: -466.342611 where: bonds (distance) C4'-P energy: -88.033 bonds (distance) P-C4' energy: -98.731 flat angles C4'-P-C4' energy: -99.708 flat angles P-C4'-P energy: -57.374 tors. eta vs tors. theta energy: -122.497 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: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1441.743334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.743334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.749702 (E_RNA) where: Base-Base interactions energy: -1033.173 where: short stacking energy: -405.458 Base-Backbone interact. energy: 1.111 local terms energy: -410.688447 where: bonds (distance) C4'-P energy: -72.207 bonds (distance) P-C4' energy: -91.434 flat angles C4'-P-C4' energy: -104.727 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -101.146 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1317.395585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.395585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.117443 (E_RNA) where: Base-Base interactions energy: -939.039 where: short stacking energy: -374.805 Base-Backbone interact. energy: 0.046 local terms energy: -380.124093 where: bonds (distance) C4'-P energy: -73.155 bonds (distance) P-C4' energy: -74.363 flat angles C4'-P-C4' energy: -83.990 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -101.190 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: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1301.998367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.998367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.617804 (E_RNA) where: Base-Base interactions energy: -919.762 where: short stacking energy: -362.623 Base-Backbone interact. energy: 0.605 local terms energy: -386.461051 where: bonds (distance) C4'-P energy: -76.511 bonds (distance) P-C4' energy: -83.953 flat angles C4'-P-C4' energy: -78.742 flat angles P-C4'-P energy: -63.713 tors. eta vs tors. theta energy: -83.541 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1280.123510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.123510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.500711 (E_RNA) where: Base-Base interactions energy: -904.023 where: short stacking energy: -353.898 Base-Backbone interact. energy: -1.301 local terms energy: -377.176663 where: bonds (distance) C4'-P energy: -75.129 bonds (distance) P-C4' energy: -74.658 flat angles C4'-P-C4' energy: -79.347 flat angles P-C4'-P energy: -49.311 tors. eta vs tors. theta energy: -98.731 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1169.528649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.528649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.487237 (E_RNA) where: Base-Base interactions energy: -820.560 where: short stacking energy: -310.736 Base-Backbone interact. energy: 1.289 local terms energy: -352.215781 where: bonds (distance) C4'-P energy: -80.598 bonds (distance) P-C4' energy: -67.219 flat angles C4'-P-C4' energy: -89.567 flat angles P-C4'-P energy: -45.983 tors. eta vs tors. theta energy: -68.849 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: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1132.393554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.393554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.677348 (E_RNA) where: Base-Base interactions energy: -810.526 where: short stacking energy: -327.193 Base-Backbone interact. energy: 9.046 local terms energy: -334.197532 where: bonds (distance) C4'-P energy: -73.399 bonds (distance) P-C4' energy: -69.822 flat angles C4'-P-C4' energy: -67.754 flat angles P-C4'-P energy: -44.334 tors. eta vs tors. theta energy: -78.889 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1025.884475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.884475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.063129 (E_RNA) where: Base-Base interactions energy: -682.611 where: short stacking energy: -270.358 Base-Backbone interact. energy: -3.050 local terms energy: -344.402124 where: bonds (distance) C4'-P energy: -73.046 bonds (distance) P-C4' energy: -75.753 flat angles C4'-P-C4' energy: -83.234 flat angles P-C4'-P energy: -56.499 tors. eta vs tors. theta energy: -55.869 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1653.749819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.749819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.266240 (E_RNA) where: Base-Base interactions energy: -1180.101 where: short stacking energy: -448.565 Base-Backbone interact. energy: -2.465 local terms energy: -472.700312 where: bonds (distance) C4'-P energy: -82.913 bonds (distance) P-C4' energy: -88.012 flat angles C4'-P-C4' energy: -104.924 flat angles P-C4'-P energy: -74.781 tors. eta vs tors. theta energy: -122.071 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1627.429298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.429298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.720037 (E_RNA) where: Base-Base interactions energy: -1150.619 where: short stacking energy: -457.483 Base-Backbone interact. energy: -3.839 local terms energy: -473.262394 where: bonds (distance) C4'-P energy: -94.255 bonds (distance) P-C4' energy: -88.070 flat angles C4'-P-C4' energy: -86.914 flat angles P-C4'-P energy: -73.473 tors. eta vs tors. theta energy: -130.550 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1565.887845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.887845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.080166 (E_RNA) where: Base-Base interactions energy: -1102.825 where: short stacking energy: -421.192 Base-Backbone interact. energy: -1.893 local terms energy: -466.361745 where: bonds (distance) C4'-P energy: -84.918 bonds (distance) P-C4' energy: -86.047 flat angles C4'-P-C4' energy: -105.630 flat angles P-C4'-P energy: -67.657 tors. eta vs tors. theta energy: -122.111 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1421.151033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.151033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.461751 (E_RNA) where: Base-Base interactions energy: -992.723 where: short stacking energy: -385.725 Base-Backbone interact. energy: -0.780 local terms energy: -429.958139 where: bonds (distance) C4'-P energy: -87.993 bonds (distance) P-C4' energy: -83.057 flat angles C4'-P-C4' energy: -99.993 flat angles P-C4'-P energy: -56.425 tors. eta vs tors. theta energy: -102.491 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: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1357.857670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.857670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.343770 (E_RNA) where: Base-Base interactions energy: -949.143 where: short stacking energy: -384.565 Base-Backbone interact. energy: 0.204 local terms energy: -414.404944 where: bonds (distance) C4'-P energy: -81.090 bonds (distance) P-C4' energy: -81.850 flat angles C4'-P-C4' energy: -87.067 flat angles P-C4'-P energy: -61.161 tors. eta vs tors. theta energy: -103.237 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: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1321.466589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.466589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.386267 (E_RNA) where: Base-Base interactions energy: -908.881 where: short stacking energy: -354.975 Base-Backbone interact. energy: -3.169 local terms energy: -416.336101 where: bonds (distance) C4'-P energy: -88.310 bonds (distance) P-C4' energy: -88.540 flat angles C4'-P-C4' energy: -86.368 flat angles P-C4'-P energy: -62.096 tors. eta vs tors. theta energy: -91.022 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: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1238.109854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.109854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.026213 (E_RNA) where: Base-Base interactions energy: -869.591 where: short stacking energy: -332.626 Base-Backbone interact. energy: -1.978 local terms energy: -371.456660 where: bonds (distance) C4'-P energy: -62.779 bonds (distance) P-C4' energy: -76.103 flat angles C4'-P-C4' energy: -85.671 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -99.505 Dist. restrs. and SS energy: 4.916 (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: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1195.157057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.157057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.453659 (E_RNA) where: Base-Base interactions energy: -841.640 where: short stacking energy: -325.425 Base-Backbone interact. energy: 3.093 local terms energy: -358.907395 where: bonds (distance) C4'-P energy: -80.483 bonds (distance) P-C4' energy: -77.946 flat angles C4'-P-C4' energy: -71.160 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: -77.638 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1148.178155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.178155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.427642 (E_RNA) where: Base-Base interactions energy: -789.553 where: short stacking energy: -327.556 Base-Backbone interact. energy: -1.254 local terms energy: -362.620678 where: bonds (distance) C4'-P energy: -76.697 bonds (distance) P-C4' energy: -64.862 flat angles C4'-P-C4' energy: -76.805 flat angles P-C4'-P energy: -55.680 tors. eta vs tors. theta energy: -88.576 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1047.549027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.549027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.711232 (E_RNA) where: Base-Base interactions energy: -721.628 where: short stacking energy: -266.308 Base-Backbone interact. energy: -0.770 local terms energy: -333.312507 where: bonds (distance) C4'-P energy: -69.034 bonds (distance) P-C4' energy: -73.144 flat angles C4'-P-C4' energy: -76.411 flat angles P-C4'-P energy: -54.475 tors. eta vs tors. theta energy: -60.248 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1647.902236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.902236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.818595 (E_RNA) where: Base-Base interactions energy: -1171.488 where: short stacking energy: -443.101 Base-Backbone interact. energy: -3.922 local terms energy: -474.408902 where: bonds (distance) C4'-P energy: -78.997 bonds (distance) P-C4' energy: -98.687 flat angles C4'-P-C4' energy: -102.512 flat angles P-C4'-P energy: -68.525 tors. eta vs tors. theta energy: -125.688 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: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1621.434436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.434436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.640386 (E_RNA) where: Base-Base interactions energy: -1139.540 where: short stacking energy: -451.757 Base-Backbone interact. energy: -3.425 local terms energy: -479.675309 where: bonds (distance) C4'-P energy: -87.255 bonds (distance) P-C4' energy: -96.060 flat angles C4'-P-C4' energy: -92.954 flat angles P-C4'-P energy: -75.845 tors. eta vs tors. theta energy: -127.562 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1562.881574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.881574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.623217 (E_RNA) where: Base-Base interactions energy: -1112.532 where: short stacking energy: -418.875 Base-Backbone interact. energy: 0.097 local terms energy: -455.188024 where: bonds (distance) C4'-P energy: -76.338 bonds (distance) P-C4' energy: -91.604 flat angles C4'-P-C4' energy: -100.927 flat angles P-C4'-P energy: -70.692 tors. eta vs tors. theta energy: -115.628 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1446.551771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.551771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.071262 (E_RNA) where: Base-Base interactions energy: -1012.410 where: short stacking energy: -398.304 Base-Backbone interact. energy: -1.381 local terms energy: -434.279959 where: bonds (distance) C4'-P energy: -75.877 bonds (distance) P-C4' energy: -85.321 flat angles C4'-P-C4' energy: -98.657 flat angles P-C4'-P energy: -73.794 tors. eta vs tors. theta energy: -100.631 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1308.239769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.239769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.040978 (E_RNA) where: Base-Base interactions energy: -929.129 where: short stacking energy: -382.176 Base-Backbone interact. energy: -2.437 local terms energy: -382.474920 where: bonds (distance) C4'-P energy: -64.479 bonds (distance) P-C4' energy: -91.241 flat angles C4'-P-C4' energy: -87.272 flat angles P-C4'-P energy: -48.013 tors. eta vs tors. theta energy: -91.469 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: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1294.496574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.496574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.400886 (E_RNA) where: Base-Base interactions energy: -923.175 where: short stacking energy: -378.826 Base-Backbone interact. energy: 3.190 local terms energy: -375.415040 where: bonds (distance) C4'-P energy: -79.975 bonds (distance) P-C4' energy: -65.333 flat angles C4'-P-C4' energy: -87.378 flat angles P-C4'-P energy: -55.801 tors. eta vs tors. theta energy: -86.927 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1277.668354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.668354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.004593 (E_RNA) where: Base-Base interactions energy: -897.910 where: short stacking energy: -356.917 Base-Backbone interact. energy: -0.355 local terms energy: -387.739624 where: bonds (distance) C4'-P energy: -75.885 bonds (distance) P-C4' energy: -69.604 flat angles C4'-P-C4' energy: -91.231 flat angles P-C4'-P energy: -54.433 tors. eta vs tors. theta energy: -96.587 Dist. restrs. and SS energy: 8.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1147.368163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.368163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.113507 (E_RNA) where: Base-Base interactions energy: -777.582 where: short stacking energy: -315.512 Base-Backbone interact. energy: -0.884 local terms energy: -374.647428 where: bonds (distance) C4'-P energy: -73.254 bonds (distance) P-C4' energy: -67.089 flat angles C4'-P-C4' energy: -83.152 flat angles P-C4'-P energy: -54.637 tors. eta vs tors. theta energy: -96.515 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1183.190309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.190309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.141211 (E_RNA) where: Base-Base interactions energy: -839.321 where: short stacking energy: -328.241 Base-Backbone interact. energy: 1.684 local terms energy: -346.504079 where: bonds (distance) C4'-P energy: -68.242 bonds (distance) P-C4' energy: -77.318 flat angles C4'-P-C4' energy: -76.359 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -81.905 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1107.269757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.269757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.688335 (E_RNA) where: Base-Base interactions energy: -782.866 where: short stacking energy: -304.790 Base-Backbone interact. energy: 2.346 local terms energy: -333.168903 where: bonds (distance) C4'-P energy: -79.412 bonds (distance) P-C4' energy: -71.067 flat angles C4'-P-C4' energy: -72.142 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -69.471 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: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1662.701899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.701899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.456396 (E_RNA) where: Base-Base interactions energy: -1178.074 where: short stacking energy: -471.012 Base-Backbone interact. energy: -1.371 local terms energy: -484.011521 where: bonds (distance) C4'-P energy: -84.091 bonds (distance) P-C4' energy: -89.715 flat angles C4'-P-C4' energy: -107.366 flat angles P-C4'-P energy: -67.089 tors. eta vs tors. theta energy: -135.751 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1591.119660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.119660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.102370 (E_RNA) where: Base-Base interactions energy: -1156.641 where: short stacking energy: -447.084 Base-Backbone interact. energy: -2.839 local terms energy: -432.622658 where: bonds (distance) C4'-P energy: -90.647 bonds (distance) P-C4' energy: -84.638 flat angles C4'-P-C4' energy: -91.179 flat angles P-C4'-P energy: -53.984 tors. eta vs tors. theta energy: -112.175 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1542.996307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.996307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.397296 (E_RNA) where: Base-Base interactions energy: -1084.905 where: short stacking energy: -414.526 Base-Backbone interact. energy: 0.324 local terms energy: -463.816614 where: bonds (distance) C4'-P energy: -86.954 bonds (distance) P-C4' energy: -83.407 flat angles C4'-P-C4' energy: -102.785 flat angles P-C4'-P energy: -65.730 tors. eta vs tors. theta energy: -124.940 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: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1415.365194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.365194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.876886 (E_RNA) where: Base-Base interactions energy: -1006.553 where: short stacking energy: -380.199 Base-Backbone interact. energy: 1.990 local terms energy: -411.313425 where: bonds (distance) C4'-P energy: -87.560 bonds (distance) P-C4' energy: -81.822 flat angles C4'-P-C4' energy: -93.913 flat angles P-C4'-P energy: -51.509 tors. eta vs tors. theta energy: -96.509 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1325.967643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.967643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.460552 (E_RNA) where: Base-Base interactions energy: -906.170 where: short stacking energy: -375.367 Base-Backbone interact. energy: -1.679 local terms energy: -423.611687 where: bonds (distance) C4'-P energy: -86.143 bonds (distance) P-C4' energy: -81.856 flat angles C4'-P-C4' energy: -85.835 flat angles P-C4'-P energy: -70.811 tors. eta vs tors. theta energy: -98.967 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1291.233599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.233599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.897639 (E_RNA) where: Base-Base interactions energy: -894.181 where: short stacking energy: -335.337 Base-Backbone interact. energy: -2.258 local terms energy: -397.458702 where: bonds (distance) C4'-P energy: -82.414 bonds (distance) P-C4' energy: -92.566 flat angles C4'-P-C4' energy: -83.888 flat angles P-C4'-P energy: -51.925 tors. eta vs tors. theta energy: -86.667 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1270.938022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.938022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.986195 (E_RNA) where: Base-Base interactions energy: -874.927 where: short stacking energy: -345.290 Base-Backbone interact. energy: -2.608 local terms energy: -400.450662 where: bonds (distance) C4'-P energy: -77.060 bonds (distance) P-C4' energy: -66.223 flat angles C4'-P-C4' energy: -98.100 flat angles P-C4'-P energy: -60.230 tors. eta vs tors. theta energy: -98.837 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: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1149.272936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.272936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.830485 (E_RNA) where: Base-Base interactions energy: -788.977 where: short stacking energy: -329.918 Base-Backbone interact. energy: -2.485 local terms energy: -365.368131 where: bonds (distance) C4'-P energy: -77.840 bonds (distance) P-C4' energy: -77.405 flat angles C4'-P-C4' energy: -77.339 flat angles P-C4'-P energy: -52.394 tors. eta vs tors. theta energy: -80.391 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1224.832925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.832925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.168836 (E_RNA) where: Base-Base interactions energy: -868.540 where: short stacking energy: -335.879 Base-Backbone interact. energy: -1.353 local terms energy: -356.275723 where: bonds (distance) C4'-P energy: -71.663 bonds (distance) P-C4' energy: -70.703 flat angles C4'-P-C4' energy: -84.684 flat angles P-C4'-P energy: -47.313 tors. eta vs tors. theta energy: -81.913 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1128.948963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.948963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.552467 (E_RNA) where: Base-Base interactions energy: -801.925 where: short stacking energy: -313.174 Base-Backbone interact. energy: -1.118 local terms energy: -329.510130 where: bonds (distance) C4'-P energy: -56.198 bonds (distance) P-C4' energy: -83.578 flat angles C4'-P-C4' energy: -73.034 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -72.974 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1659.790768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.790768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.642207 (E_RNA) where: Base-Base interactions energy: -1171.567 where: short stacking energy: -461.156 Base-Backbone interact. energy: -3.439 local terms energy: -485.635602 where: bonds (distance) C4'-P energy: -88.779 bonds (distance) P-C4' energy: -97.705 flat angles C4'-P-C4' energy: -101.628 flat angles P-C4'-P energy: -71.218 tors. eta vs tors. theta energy: -126.306 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: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1598.387853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.387853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.078870 (E_RNA) where: Base-Base interactions energy: -1143.804 where: short stacking energy: -438.049 Base-Backbone interact. energy: -3.607 local terms energy: -454.667765 where: bonds (distance) C4'-P energy: -76.564 bonds (distance) P-C4' energy: -97.452 flat angles C4'-P-C4' energy: -90.683 flat angles P-C4'-P energy: -71.718 tors. eta vs tors. theta energy: -118.250 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: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1540.487176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.487176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.952347 (E_RNA) where: Base-Base interactions energy: -1080.079 where: short stacking energy: -414.088 Base-Backbone interact. energy: -1.324 local terms energy: -463.549025 where: bonds (distance) C4'-P energy: -84.517 bonds (distance) P-C4' energy: -93.044 flat angles C4'-P-C4' energy: -106.153 flat angles P-C4'-P energy: -65.881 tors. eta vs tors. theta energy: -113.953 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: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1454.919978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.919978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.069792 (E_RNA) where: Base-Base interactions energy: -1037.625 where: short stacking energy: -393.387 Base-Backbone interact. energy: -1.946 local terms energy: -416.498693 where: bonds (distance) C4'-P energy: -71.253 bonds (distance) P-C4' energy: -82.307 flat angles C4'-P-C4' energy: -96.260 flat angles P-C4'-P energy: -60.384 tors. eta vs tors. theta energy: -106.294 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1340.014786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.014786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.050245 (E_RNA) where: Base-Base interactions energy: -938.388 where: short stacking energy: -368.707 Base-Backbone interact. energy: -1.061 local terms energy: -405.601036 where: bonds (distance) C4'-P energy: -72.359 bonds (distance) P-C4' energy: -94.233 flat angles C4'-P-C4' energy: -89.152 flat angles P-C4'-P energy: -54.142 tors. eta vs tors. theta energy: -95.714 Dist. restrs. and SS energy: 5.035 (S_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: 391 Temperature: 1.150000 Total energy: -1340.298174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.298174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.383949 (E_RNA) where: Base-Base interactions energy: -958.041 where: short stacking energy: -390.899 Base-Backbone interact. energy: 1.080 local terms energy: -390.422670 where: bonds (distance) C4'-P energy: -76.345 bonds (distance) P-C4' energy: -74.279 flat angles C4'-P-C4' energy: -91.686 flat angles P-C4'-P energy: -46.975 tors. eta vs tors. theta energy: -101.137 Dist. restrs. and SS energy: 7.086 (S_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: -1288.787653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.787653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.954125 (E_RNA) where: Base-Base interactions energy: -893.185 where: short stacking energy: -360.603 Base-Backbone interact. energy: -1.105 local terms energy: -398.663902 where: bonds (distance) C4'-P energy: -77.061 bonds (distance) P-C4' energy: -82.355 flat angles C4'-P-C4' energy: -97.666 flat angles P-C4'-P energy: -55.023 tors. eta vs tors. theta energy: -86.560 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1189.951072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.951072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.127407 (E_RNA) where: Base-Base interactions energy: -833.603 where: short stacking energy: -333.724 Base-Backbone interact. energy: 1.593 local terms energy: -360.117470 where: bonds (distance) C4'-P energy: -87.967 bonds (distance) P-C4' energy: -75.239 flat angles C4'-P-C4' energy: -73.297 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -83.848 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1083.482603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.482603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.544082 (E_RNA) where: Base-Base interactions energy: -767.309 where: short stacking energy: -295.095 Base-Backbone interact. energy: -2.209 local terms energy: -321.026811 where: bonds (distance) C4'-P energy: -77.915 bonds (distance) P-C4' energy: -67.808 flat angles C4'-P-C4' energy: -64.425 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -62.977 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: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1104.785669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.785669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.047498 (E_RNA) where: Base-Base interactions energy: -796.842 where: short stacking energy: -301.586 Base-Backbone interact. energy: -2.155 local terms energy: -308.050033 where: bonds (distance) C4'-P energy: -61.525 bonds (distance) P-C4' energy: -70.930 flat angles C4'-P-C4' energy: -75.574 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -65.414 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1666.873338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.873338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.882158 (E_RNA) where: Base-Base interactions energy: -1187.047 where: short stacking energy: -455.117 Base-Backbone interact. energy: -3.834 local terms energy: -477.000663 where: bonds (distance) C4'-P energy: -84.925 bonds (distance) P-C4' energy: -85.691 flat angles C4'-P-C4' energy: -106.778 flat angles P-C4'-P energy: -72.554 tors. eta vs tors. theta energy: -127.053 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: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1613.959471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.959471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.055368 (E_RNA) where: Base-Base interactions energy: -1150.798 where: short stacking energy: -429.130 Base-Backbone interact. energy: -0.683 local terms energy: -463.574147 where: bonds (distance) C4'-P energy: -92.342 bonds (distance) P-C4' energy: -86.498 flat angles C4'-P-C4' energy: -101.748 flat angles P-C4'-P energy: -62.992 tors. eta vs tors. theta energy: -119.994 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1545.502337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.502337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.299039 (E_RNA) where: Base-Base interactions energy: -1081.941 where: short stacking energy: -436.310 Base-Backbone interact. energy: -4.579 local terms energy: -464.779536 where: bonds (distance) C4'-P energy: -90.554 bonds (distance) P-C4' energy: -88.394 flat angles C4'-P-C4' energy: -90.676 flat angles P-C4'-P energy: -65.650 tors. eta vs tors. theta energy: -129.506 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1460.301979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.301979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.543788 (E_RNA) where: Base-Base interactions energy: -1026.147 where: short stacking energy: -386.941 Base-Backbone interact. energy: -2.577 local terms energy: -432.819518 where: bonds (distance) C4'-P energy: -86.342 bonds (distance) P-C4' energy: -97.138 flat angles C4'-P-C4' energy: -93.333 flat angles P-C4'-P energy: -58.063 tors. eta vs tors. theta energy: -97.943 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1368.482327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.482327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.278319 (E_RNA) where: Base-Base interactions energy: -936.960 where: short stacking energy: -361.024 Base-Backbone interact. energy: -0.980 local terms energy: -439.338707 where: bonds (distance) C4'-P energy: -80.114 bonds (distance) P-C4' energy: -102.375 flat angles C4'-P-C4' energy: -89.888 flat angles P-C4'-P energy: -66.854 tors. eta vs tors. theta energy: -100.107 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: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1278.090787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.090787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.782157 (E_RNA) where: Base-Base interactions energy: -886.027 where: short stacking energy: -341.250 Base-Backbone interact. energy: -1.539 local terms energy: -397.215785 where: bonds (distance) C4'-P energy: -84.838 bonds (distance) P-C4' energy: -62.988 flat angles C4'-P-C4' energy: -96.343 flat angles P-C4'-P energy: -59.998 tors. eta vs tors. theta energy: -93.049 Dist. restrs. and SS energy: 6.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1255.218316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.218316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.096609 (E_RNA) where: Base-Base interactions energy: -867.081 where: short stacking energy: -345.722 Base-Backbone interact. energy: 6.593 local terms energy: -396.608714 where: bonds (distance) C4'-P energy: -89.139 bonds (distance) P-C4' energy: -64.667 flat angles C4'-P-C4' energy: -94.645 flat angles P-C4'-P energy: -57.847 tors. eta vs tors. theta energy: -90.311 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1233.530911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.530911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.516962 (E_RNA) where: Base-Base interactions energy: -878.040 where: short stacking energy: -331.232 Base-Backbone interact. energy: -2.845 local terms energy: -356.631908 where: bonds (distance) C4'-P energy: -71.085 bonds (distance) P-C4' energy: -70.618 flat angles C4'-P-C4' energy: -83.859 flat angles P-C4'-P energy: -49.256 tors. eta vs tors. theta energy: -81.813 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1158.276307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.276307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.311088 (E_RNA) where: Base-Base interactions energy: -830.364 where: short stacking energy: -323.471 Base-Backbone interact. energy: 2.529 local terms energy: -331.475440 where: bonds (distance) C4'-P energy: -62.048 bonds (distance) P-C4' energy: -74.876 flat angles C4'-P-C4' energy: -81.361 flat angles P-C4'-P energy: -45.585 tors. eta vs tors. theta energy: -67.605 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1010.670227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.670227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.962799 (E_RNA) where: Base-Base interactions energy: -701.089 where: short stacking energy: -274.131 Base-Backbone interact. energy: -2.068 local terms energy: -321.805249 where: bonds (distance) C4'-P energy: -69.917 bonds (distance) P-C4' energy: -73.050 flat angles C4'-P-C4' energy: -76.814 flat angles P-C4'-P energy: -48.810 tors. eta vs tors. theta energy: -53.214 Dist. restrs. and SS energy: 14.293 (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: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1660.072362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.072362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.555726 (E_RNA) where: Base-Base interactions energy: -1181.905 where: short stacking energy: -474.395 Base-Backbone interact. energy: -1.095 local terms energy: -477.556207 where: bonds (distance) C4'-P energy: -86.572 bonds (distance) P-C4' energy: -88.842 flat angles C4'-P-C4' energy: -100.537 flat angles P-C4'-P energy: -70.588 tors. eta vs tors. theta energy: -131.017 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1586.744325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.744325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.526179 (E_RNA) where: Base-Base interactions energy: -1132.657 where: short stacking energy: -434.439 Base-Backbone interact. energy: 0.728 local terms energy: -456.597386 where: bonds (distance) C4'-P energy: -89.008 bonds (distance) P-C4' energy: -86.102 flat angles C4'-P-C4' energy: -101.066 flat angles P-C4'-P energy: -67.364 tors. eta vs tors. theta energy: -113.057 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1550.744465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.744465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.767324 (E_RNA) where: Base-Base interactions energy: -1106.958 where: short stacking energy: -407.152 Base-Backbone interact. energy: -4.545 local terms energy: -443.263683 where: bonds (distance) C4'-P energy: -77.848 bonds (distance) P-C4' energy: -86.969 flat angles C4'-P-C4' energy: -101.886 flat angles P-C4'-P energy: -60.283 tors. eta vs tors. theta energy: -116.277 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: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1462.311405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.311405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.985638 (E_RNA) where: Base-Base interactions energy: -1022.227 where: short stacking energy: -402.647 Base-Backbone interact. energy: -3.497 local terms energy: -437.261322 where: bonds (distance) C4'-P energy: -86.374 bonds (distance) P-C4' energy: -79.764 flat angles C4'-P-C4' energy: -101.002 flat angles P-C4'-P energy: -60.822 tors. eta vs tors. theta energy: -109.301 Dist. restrs. and SS energy: 0.674 (S_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: 393 Temperature: 1.100000 Total energy: -1333.541897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.541897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.663265 (E_RNA) where: Base-Base interactions energy: -931.698 where: short stacking energy: -373.572 Base-Backbone interact. energy: 0.969 local terms energy: -415.934095 where: bonds (distance) C4'-P energy: -75.622 bonds (distance) P-C4' energy: -80.996 flat angles C4'-P-C4' energy: -92.474 flat angles P-C4'-P energy: -65.899 tors. eta vs tors. theta energy: -100.942 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: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1304.870367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.870367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.283749 (E_RNA) where: Base-Base interactions energy: -924.946 where: short stacking energy: -363.207 Base-Backbone interact. energy: -3.537 local terms energy: -381.800939 where: bonds (distance) C4'-P energy: -65.746 bonds (distance) P-C4' energy: -79.419 flat angles C4'-P-C4' energy: -80.864 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -106.075 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1310.200207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.200207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.805155 (E_RNA) where: Base-Base interactions energy: -921.445 where: short stacking energy: -388.408 Base-Backbone interact. energy: -1.745 local terms energy: -387.616067 where: bonds (distance) C4'-P energy: -82.966 bonds (distance) P-C4' energy: -59.137 flat angles C4'-P-C4' energy: -88.808 flat angles P-C4'-P energy: -57.857 tors. eta vs tors. theta energy: -98.848 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1216.411532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.411532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.622279 (E_RNA) where: Base-Base interactions energy: -852.078 where: short stacking energy: -342.960 Base-Backbone interact. energy: -0.825 local terms energy: -367.719502 where: bonds (distance) C4'-P energy: -71.632 bonds (distance) P-C4' energy: -83.929 flat angles C4'-P-C4' energy: -77.422 flat angles P-C4'-P energy: -60.065 tors. eta vs tors. theta energy: -74.671 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1134.087220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.087220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.650374 (E_RNA) where: Base-Base interactions energy: -790.880 where: short stacking energy: -313.897 Base-Backbone interact. energy: -2.695 local terms energy: -342.075784 where: bonds (distance) C4'-P energy: -60.283 bonds (distance) P-C4' energy: -70.333 flat angles C4'-P-C4' energy: -99.581 flat angles P-C4'-P energy: -49.250 tors. eta vs tors. theta energy: -62.629 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: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1057.450807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.450807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.842754 (E_RNA) where: Base-Base interactions energy: -768.550 where: short stacking energy: -290.135 Base-Backbone interact. energy: 0.493 local terms energy: -297.786093 where: bonds (distance) C4'-P energy: -55.702 bonds (distance) P-C4' energy: -58.881 flat angles C4'-P-C4' energy: -76.322 flat angles P-C4'-P energy: -50.358 tors. eta vs tors. theta energy: -56.523 Dist. restrs. and SS energy: 8.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1658.472305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.472305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.336843 (E_RNA) where: Base-Base interactions energy: -1150.050 where: short stacking energy: -453.368 Base-Backbone interact. energy: -3.105 local terms energy: -506.181894 where: bonds (distance) C4'-P energy: -101.706 bonds (distance) P-C4' energy: -90.640 flat angles C4'-P-C4' energy: -104.093 flat angles P-C4'-P energy: -76.694 tors. eta vs tors. theta energy: -133.048 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1601.358308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.358308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.200188 (E_RNA) where: Base-Base interactions energy: -1130.354 where: short stacking energy: -447.068 Base-Backbone interact. energy: 0.837 local terms energy: -474.683442 where: bonds (distance) C4'-P energy: -88.512 bonds (distance) P-C4' energy: -97.823 flat angles C4'-P-C4' energy: -103.869 flat angles P-C4'-P energy: -64.281 tors. eta vs tors. theta energy: -120.198 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: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1541.653747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.653747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.679966 (E_RNA) where: Base-Base interactions energy: -1100.746 where: short stacking energy: -414.083 Base-Backbone interact. energy: 0.687 local terms energy: -447.621770 where: bonds (distance) C4'-P energy: -85.787 bonds (distance) P-C4' energy: -95.361 flat angles C4'-P-C4' energy: -85.694 flat angles P-C4'-P energy: -57.426 tors. eta vs tors. theta energy: -123.353 Dist. restrs. and SS energy: 6.026 (S_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: 394 Temperature: 1.050000 Total energy: -1476.260772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.260772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.366560 (E_RNA) where: Base-Base interactions energy: -1045.366 where: short stacking energy: -407.390 Base-Backbone interact. energy: -3.170 local terms energy: -428.829678 where: bonds (distance) C4'-P energy: -71.069 bonds (distance) P-C4' energy: -92.718 flat angles C4'-P-C4' energy: -92.989 flat angles P-C4'-P energy: -62.252 tors. eta vs tors. theta energy: -109.803 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1378.164839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.164839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.710485 (E_RNA) where: Base-Base interactions energy: -951.394 where: short stacking energy: -382.179 Base-Backbone interact. energy: -2.914 local terms energy: -426.403044 where: bonds (distance) C4'-P energy: -85.014 bonds (distance) P-C4' energy: -76.109 flat angles C4'-P-C4' energy: -92.623 flat angles P-C4'-P energy: -62.364 tors. eta vs tors. theta energy: -110.295 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: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1297.894404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.894404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.428502 (E_RNA) where: Base-Base interactions energy: -922.076 where: short stacking energy: -377.050 Base-Backbone interact. energy: 0.639 local terms energy: -380.991462 where: bonds (distance) C4'-P energy: -61.240 bonds (distance) P-C4' energy: -84.587 flat angles C4'-P-C4' energy: -91.475 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -102.496 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1295.431155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.431155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.601342 (E_RNA) where: Base-Base interactions energy: -883.985 where: short stacking energy: -335.851 Base-Backbone interact. energy: -2.105 local terms energy: -410.510854 where: bonds (distance) C4'-P energy: -72.535 bonds (distance) P-C4' energy: -89.378 flat angles C4'-P-C4' energy: -85.590 flat angles P-C4'-P energy: -65.216 tors. eta vs tors. theta energy: -97.792 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1192.208829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.208829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.826355 (E_RNA) where: Base-Base interactions energy: -832.048 where: short stacking energy: -328.107 Base-Backbone interact. energy: -2.981 local terms energy: -365.797294 where: bonds (distance) C4'-P energy: -60.423 bonds (distance) P-C4' energy: -79.028 flat angles C4'-P-C4' energy: -79.392 flat angles P-C4'-P energy: -62.381 tors. eta vs tors. theta energy: -84.574 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: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1175.006536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.006536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.853252 (E_RNA) where: Base-Base interactions energy: -823.288 where: short stacking energy: -324.650 Base-Backbone interact. energy: -0.142 local terms energy: -352.422513 where: bonds (distance) C4'-P energy: -84.313 bonds (distance) P-C4' energy: -70.499 flat angles C4'-P-C4' energy: -76.670 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -78.746 Dist. restrs. and SS energy: 0.847 (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: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1015.799698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.799698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.772405 (E_RNA) where: Base-Base interactions energy: -731.575 where: short stacking energy: -291.058 Base-Backbone interact. energy: 1.941 local terms energy: -302.137877 where: bonds (distance) C4'-P energy: -66.381 bonds (distance) P-C4' energy: -65.609 flat angles C4'-P-C4' energy: -64.578 flat angles P-C4'-P energy: -40.232 tors. eta vs tors. theta energy: -65.337 Dist. restrs. and SS energy: 15.973 (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: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1657.377215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.377215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.326225 (E_RNA) where: Base-Base interactions energy: -1150.949 where: short stacking energy: -452.590 Base-Backbone interact. energy: -1.107 local terms energy: -506.269949 where: bonds (distance) C4'-P energy: -97.576 bonds (distance) P-C4' energy: -99.388 flat angles C4'-P-C4' energy: -106.985 flat angles P-C4'-P energy: -70.738 tors. eta vs tors. theta energy: -131.583 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1594.916064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.916064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.578045 (E_RNA) where: Base-Base interactions energy: -1136.154 where: short stacking energy: -425.017 Base-Backbone interact. energy: -1.088 local terms energy: -459.335938 where: bonds (distance) C4'-P energy: -88.328 bonds (distance) P-C4' energy: -97.970 flat angles C4'-P-C4' energy: -92.318 flat angles P-C4'-P energy: -64.060 tors. eta vs tors. theta energy: -116.660 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1525.834174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.834174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.218349 (E_RNA) where: Base-Base interactions energy: -1086.276 where: short stacking energy: -423.588 Base-Backbone interact. energy: -4.408 local terms energy: -439.533884 where: bonds (distance) C4'-P energy: -82.953 bonds (distance) P-C4' energy: -76.705 flat angles C4'-P-C4' energy: -99.639 flat angles P-C4'-P energy: -60.774 tors. eta vs tors. theta energy: -119.463 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: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1446.173639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.173639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.904173 (E_RNA) where: Base-Base interactions energy: -1037.451 where: short stacking energy: -386.091 Base-Backbone interact. energy: -2.381 local terms energy: -407.072167 where: bonds (distance) C4'-P energy: -68.396 bonds (distance) P-C4' energy: -95.528 flat angles C4'-P-C4' energy: -83.378 flat angles P-C4'-P energy: -60.889 tors. eta vs tors. theta energy: -98.882 Dist. restrs. and SS energy: 0.731 (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: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1364.272260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.272260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.648854 (E_RNA) where: Base-Base interactions energy: -933.687 where: short stacking energy: -384.355 Base-Backbone interact. energy: 2.952 local terms energy: -438.914076 where: bonds (distance) C4'-P energy: -93.954 bonds (distance) P-C4' energy: -74.634 flat angles C4'-P-C4' energy: -99.125 flat angles P-C4'-P energy: -62.694 tors. eta vs tors. theta energy: -108.507 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1341.557209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.557209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.680094 (E_RNA) where: Base-Base interactions energy: -936.370 where: short stacking energy: -384.893 Base-Backbone interact. energy: -1.003 local terms energy: -405.307062 where: bonds (distance) C4'-P energy: -81.620 bonds (distance) P-C4' energy: -86.701 flat angles C4'-P-C4' energy: -87.477 flat angles P-C4'-P energy: -56.085 tors. eta vs tors. theta energy: -93.424 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: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1231.039342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.039342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.570281 (E_RNA) where: Base-Base interactions energy: -859.865 where: short stacking energy: -332.673 Base-Backbone interact. energy: -3.590 local terms energy: -376.115322 where: bonds (distance) C4'-P energy: -75.618 bonds (distance) P-C4' energy: -78.361 flat angles C4'-P-C4' energy: -82.372 flat angles P-C4'-P energy: -50.234 tors. eta vs tors. theta energy: -89.531 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: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1193.580244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.580244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.935035 (E_RNA) where: Base-Base interactions energy: -837.005 where: short stacking energy: -320.867 Base-Backbone interact. energy: 1.380 local terms energy: -360.310205 where: bonds (distance) C4'-P energy: -76.488 bonds (distance) P-C4' energy: -68.415 flat angles C4'-P-C4' energy: -92.807 flat angles P-C4'-P energy: -48.573 tors. eta vs tors. theta energy: -74.028 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1134.538819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.538819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.195997 (E_RNA) where: Base-Base interactions energy: -801.344 where: short stacking energy: -305.361 Base-Backbone interact. energy: -5.314 local terms energy: -329.537388 where: bonds (distance) C4'-P energy: -64.581 bonds (distance) P-C4' energy: -85.064 flat angles C4'-P-C4' energy: -74.434 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -66.965 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: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1033.368683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.368683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.394080 (E_RNA) where: Base-Base interactions energy: -699.024 where: short stacking energy: -269.634 Base-Backbone interact. energy: -4.081 local terms energy: -336.289549 where: bonds (distance) C4'-P energy: -66.414 bonds (distance) P-C4' energy: -75.871 flat angles C4'-P-C4' energy: -85.758 flat angles P-C4'-P energy: -53.071 tors. eta vs tors. theta energy: -55.176 Dist. restrs. and SS energy: 6.025 (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: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1631.436615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.436615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.186513 (E_RNA) where: Base-Base interactions energy: -1132.388 where: short stacking energy: -455.165 Base-Backbone interact. energy: -3.130 local terms energy: -496.669225 where: bonds (distance) C4'-P energy: -93.689 bonds (distance) P-C4' energy: -98.225 flat angles C4'-P-C4' energy: -109.377 flat angles P-C4'-P energy: -67.062 tors. eta vs tors. theta energy: -128.316 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1595.114867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.114867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.965732 (E_RNA) where: Base-Base interactions energy: -1132.382 where: short stacking energy: -432.582 Base-Backbone interact. energy: -1.679 local terms energy: -462.905144 where: bonds (distance) C4'-P energy: -93.278 bonds (distance) P-C4' energy: -80.051 flat angles C4'-P-C4' energy: -99.167 flat angles P-C4'-P energy: -67.465 tors. eta vs tors. theta energy: -122.945 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1528.956007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.956007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.991506 (E_RNA) where: Base-Base interactions energy: -1075.829 where: short stacking energy: -410.394 Base-Backbone interact. energy: 1.198 local terms energy: -458.359901 where: bonds (distance) C4'-P energy: -92.172 bonds (distance) P-C4' energy: -86.634 flat angles C4'-P-C4' energy: -97.967 flat angles P-C4'-P energy: -63.078 tors. eta vs tors. theta energy: -118.510 Dist. restrs. and SS energy: 4.035 (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: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1435.296401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.296401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.684451 (E_RNA) where: Base-Base interactions energy: -1016.603 where: short stacking energy: -393.534 Base-Backbone interact. energy: -2.431 local terms energy: -417.650537 where: bonds (distance) C4'-P energy: -74.340 bonds (distance) P-C4' energy: -76.004 flat angles C4'-P-C4' energy: -97.857 flat angles P-C4'-P energy: -68.893 tors. eta vs tors. theta energy: -100.557 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1367.387634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.387634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.183107 (E_RNA) where: Base-Base interactions energy: -953.902 where: short stacking energy: -361.843 Base-Backbone interact. energy: -2.778 local terms energy: -411.502804 where: bonds (distance) C4'-P energy: -83.297 bonds (distance) P-C4' energy: -90.414 flat angles C4'-P-C4' energy: -87.121 flat angles P-C4'-P energy: -54.652 tors. eta vs tors. theta energy: -96.019 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1319.428217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.428217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.433886 (E_RNA) where: Base-Base interactions energy: -921.821 where: short stacking energy: -375.304 Base-Backbone interact. energy: -0.889 local terms energy: -401.724026 where: bonds (distance) C4'-P energy: -70.814 bonds (distance) P-C4' energy: -74.851 flat angles C4'-P-C4' energy: -91.192 flat angles P-C4'-P energy: -53.966 tors. eta vs tors. theta energy: -110.901 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1253.851389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.851389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.741292 (E_RNA) where: Base-Base interactions energy: -875.340 where: short stacking energy: -353.106 Base-Backbone interact. energy: 0.006 local terms energy: -384.406950 where: bonds (distance) C4'-P energy: -73.530 bonds (distance) P-C4' energy: -83.585 flat angles C4'-P-C4' energy: -86.242 flat angles P-C4'-P energy: -54.262 tors. eta vs tors. theta energy: -86.788 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1206.498069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.498069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.080258 (E_RNA) where: Base-Base interactions energy: -820.979 where: short stacking energy: -328.843 Base-Backbone interact. energy: -1.358 local terms energy: -398.743211 where: bonds (distance) C4'-P energy: -79.432 bonds (distance) P-C4' energy: -84.805 flat angles C4'-P-C4' energy: -94.833 flat angles P-C4'-P energy: -54.762 tors. eta vs tors. theta energy: -84.912 Dist. restrs. and SS energy: 14.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1069.420188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.420188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.083441 (E_RNA) where: Base-Base interactions energy: -727.138 where: short stacking energy: -302.776 Base-Backbone interact. energy: 1.800 local terms energy: -350.745589 where: bonds (distance) C4'-P energy: -70.376 bonds (distance) P-C4' energy: -74.324 flat angles C4'-P-C4' energy: -82.223 flat angles P-C4'-P energy: -51.387 tors. eta vs tors. theta energy: -72.437 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: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1058.474989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.474989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.838531 (E_RNA) where: Base-Base interactions energy: -736.729 where: short stacking energy: -276.721 Base-Backbone interact. energy: -1.105 local terms energy: -322.004817 where: bonds (distance) C4'-P energy: -80.051 bonds (distance) P-C4' energy: -69.716 flat angles C4'-P-C4' energy: -79.936 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -58.273 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1627.633964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.633964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.104274 (E_RNA) where: Base-Base interactions energy: -1140.602 where: short stacking energy: -444.918 Base-Backbone interact. energy: -3.414 local terms energy: -484.087890 where: bonds (distance) C4'-P energy: -84.750 bonds (distance) P-C4' energy: -99.360 flat angles C4'-P-C4' energy: -107.583 flat angles P-C4'-P energy: -69.745 tors. eta vs tors. theta energy: -122.649 Dist. restrs. and SS energy: 0.470 (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: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1567.660806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.660806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.180566 (E_RNA) where: Base-Base interactions energy: -1104.462 where: short stacking energy: -424.589 Base-Backbone interact. energy: -2.150 local terms energy: -462.568494 where: bonds (distance) C4'-P energy: -83.951 bonds (distance) P-C4' energy: -92.791 flat angles C4'-P-C4' energy: -99.644 flat angles P-C4'-P energy: -59.235 tors. eta vs tors. theta energy: -126.948 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: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1547.954643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.954643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.685672 (E_RNA) where: Base-Base interactions energy: -1105.407 where: short stacking energy: -437.137 Base-Backbone interact. energy: -0.520 local terms energy: -447.758811 where: bonds (distance) C4'-P energy: -76.717 bonds (distance) P-C4' energy: -84.123 flat angles C4'-P-C4' energy: -96.930 flat angles P-C4'-P energy: -66.276 tors. eta vs tors. theta energy: -123.713 Dist. restrs. and SS energy: 5.731 (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: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1453.089391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.089391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.262370 (E_RNA) where: Base-Base interactions energy: -1036.314 where: short stacking energy: -397.506 Base-Backbone interact. energy: -1.301 local terms energy: -416.647605 where: bonds (distance) C4'-P energy: -88.682 bonds (distance) P-C4' energy: -73.346 flat angles C4'-P-C4' energy: -95.285 flat angles P-C4'-P energy: -58.976 tors. eta vs tors. theta energy: -100.358 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1349.298073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.298073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.109243 (E_RNA) where: Base-Base interactions energy: -940.217 where: short stacking energy: -385.721 Base-Backbone interact. energy: -2.644 local terms energy: -407.247666 where: bonds (distance) C4'-P energy: -77.296 bonds (distance) P-C4' energy: -82.267 flat angles C4'-P-C4' energy: -95.016 flat angles P-C4'-P energy: -50.805 tors. eta vs tors. theta energy: -101.865 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1310.890120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.890120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.996980 (E_RNA) where: Base-Base interactions energy: -914.925 where: short stacking energy: -353.424 Base-Backbone interact. energy: 0.481 local terms energy: -398.552973 where: bonds (distance) C4'-P energy: -80.476 bonds (distance) P-C4' energy: -71.856 flat angles C4'-P-C4' energy: -80.176 flat angles P-C4'-P energy: -61.215 tors. eta vs tors. theta energy: -104.831 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1303.179029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.179029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.951808 (E_RNA) where: Base-Base interactions energy: -926.804 where: short stacking energy: -348.744 Base-Backbone interact. energy: -2.548 local terms energy: -375.599067 where: bonds (distance) C4'-P energy: -73.835 bonds (distance) P-C4' energy: -81.711 flat angles C4'-P-C4' energy: -68.649 flat angles P-C4'-P energy: -59.251 tors. eta vs tors. theta energy: -92.152 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1210.797139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.797139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.646140 (E_RNA) where: Base-Base interactions energy: -868.755 where: short stacking energy: -341.563 Base-Backbone interact. energy: 0.599 local terms energy: -350.490484 where: bonds (distance) C4'-P energy: -58.173 bonds (distance) P-C4' energy: -69.564 flat angles C4'-P-C4' energy: -87.023 flat angles P-C4'-P energy: -55.910 tors. eta vs tors. theta energy: -79.820 Dist. restrs. and SS energy: 7.849 (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: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1073.218807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.218807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.180213 (E_RNA) where: Base-Base interactions energy: -744.733 where: short stacking energy: -316.028 Base-Backbone interact. energy: -0.306 local terms energy: -333.141814 where: bonds (distance) C4'-P energy: -82.332 bonds (distance) P-C4' energy: -61.799 flat angles C4'-P-C4' energy: -62.563 flat angles P-C4'-P energy: -50.015 tors. eta vs tors. theta energy: -76.434 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1011.809714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.809714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.478625 (E_RNA) where: Base-Base interactions energy: -706.532 where: short stacking energy: -255.685 Base-Backbone interact. energy: -1.647 local terms energy: -312.299288 where: bonds (distance) C4'-P energy: -60.695 bonds (distance) P-C4' energy: -74.063 flat angles C4'-P-C4' energy: -74.709 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -60.252 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1648.202363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.202363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.741117 (E_RNA) where: Base-Base interactions energy: -1169.924 where: short stacking energy: -449.871 Base-Backbone interact. energy: -1.107 local terms energy: -477.710297 where: bonds (distance) C4'-P energy: -79.620 bonds (distance) P-C4' energy: -89.514 flat angles C4'-P-C4' energy: -103.881 flat angles P-C4'-P energy: -76.646 tors. eta vs tors. theta energy: -128.049 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1603.631542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.631542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.839295 (E_RNA) where: Base-Base interactions energy: -1135.327 where: short stacking energy: -425.459 Base-Backbone interact. energy: 4.455 local terms energy: -473.967299 where: bonds (distance) C4'-P energy: -92.259 bonds (distance) P-C4' energy: -83.259 flat angles C4'-P-C4' energy: -110.016 flat angles P-C4'-P energy: -63.428 tors. eta vs tors. theta energy: -125.004 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1542.882900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.882900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.953740 (E_RNA) where: Base-Base interactions energy: -1105.513 where: short stacking energy: -438.174 Base-Backbone interact. energy: -2.334 local terms energy: -440.106550 where: bonds (distance) C4'-P energy: -71.400 bonds (distance) P-C4' energy: -82.581 flat angles C4'-P-C4' energy: -101.979 flat angles P-C4'-P energy: -62.994 tors. eta vs tors. theta energy: -121.151 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1462.375256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.375256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.033021 (E_RNA) where: Base-Base interactions energy: -1044.568 where: short stacking energy: -395.459 Base-Backbone interact. energy: -2.575 local terms energy: -416.889555 where: bonds (distance) C4'-P energy: -76.964 bonds (distance) P-C4' energy: -89.270 flat angles C4'-P-C4' energy: -93.862 flat angles P-C4'-P energy: -51.355 tors. eta vs tors. theta energy: -105.437 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: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1361.985799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.985799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.689329 (E_RNA) where: Base-Base interactions energy: -920.899 where: short stacking energy: -373.443 Base-Backbone interact. energy: -2.013 local terms energy: -446.776802 where: bonds (distance) C4'-P energy: -87.274 bonds (distance) P-C4' energy: -87.585 flat angles C4'-P-C4' energy: -100.758 flat angles P-C4'-P energy: -64.369 tors. eta vs tors. theta energy: -106.791 Dist. restrs. and SS energy: 7.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1320.502490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.502490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.732416 (E_RNA) where: Base-Base interactions energy: -905.688 where: short stacking energy: -371.654 Base-Backbone interact. energy: -0.772 local terms energy: -415.272545 where: bonds (distance) C4'-P energy: -88.244 bonds (distance) P-C4' energy: -79.165 flat angles C4'-P-C4' energy: -82.173 flat angles P-C4'-P energy: -64.403 tors. eta vs tors. theta energy: -101.288 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1297.785783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.785783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.664235 (E_RNA) where: Base-Base interactions energy: -890.523 where: short stacking energy: -348.946 Base-Backbone interact. energy: 0.917 local terms energy: -409.058808 where: bonds (distance) C4'-P energy: -93.588 bonds (distance) P-C4' energy: -78.044 flat angles C4'-P-C4' energy: -95.236 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -103.777 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: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1165.970389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.970389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.208913 (E_RNA) where: Base-Base interactions energy: -813.390 where: short stacking energy: -324.214 Base-Backbone interact. energy: -2.517 local terms energy: -354.301877 where: bonds (distance) C4'-P energy: -77.174 bonds (distance) P-C4' energy: -63.032 flat angles C4'-P-C4' energy: -90.184 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -79.697 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1071.101148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.101148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.082597 (E_RNA) where: Base-Base interactions energy: -736.234 where: short stacking energy: -298.202 Base-Backbone interact. energy: -1.207 local terms energy: -346.641702 where: bonds (distance) C4'-P energy: -68.652 bonds (distance) P-C4' energy: -70.912 flat angles C4'-P-C4' energy: -78.156 flat angles P-C4'-P energy: -51.849 tors. eta vs tors. theta energy: -77.073 Dist. restrs. and SS energy: 12.981 (S_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: 398 Temperature: 1.350000 Total energy: -1087.652594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.652594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.147888 (E_RNA) where: Base-Base interactions energy: -757.402 where: short stacking energy: -298.736 Base-Backbone interact. energy: -0.845 local terms energy: -330.900814 where: bonds (distance) C4'-P energy: -71.202 bonds (distance) P-C4' energy: -83.900 flat angles C4'-P-C4' energy: -79.057 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -55.851 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1673.568152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.568152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.198430 (E_RNA) where: Base-Base interactions energy: -1174.151 where: short stacking energy: -469.509 Base-Backbone interact. energy: -2.179 local terms energy: -497.868605 where: bonds (distance) C4'-P energy: -79.615 bonds (distance) P-C4' energy: -96.106 flat angles C4'-P-C4' energy: -113.485 flat angles P-C4'-P energy: -73.550 tors. eta vs tors. theta energy: -135.112 Dist. restrs. and SS energy: 0.630 (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: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1616.071619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.071619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.673328 (E_RNA) where: Base-Base interactions energy: -1138.711 where: short stacking energy: -435.044 Base-Backbone interact. energy: 3.916 local terms energy: -483.878681 where: bonds (distance) C4'-P energy: -82.560 bonds (distance) P-C4' energy: -94.840 flat angles C4'-P-C4' energy: -109.753 flat angles P-C4'-P energy: -68.716 tors. eta vs tors. theta energy: -128.009 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1533.666602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.666602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.067509 (E_RNA) where: Base-Base interactions energy: -1072.547 where: short stacking energy: -418.799 Base-Backbone interact. energy: 5.723 local terms energy: -471.243714 where: bonds (distance) C4'-P energy: -94.067 bonds (distance) P-C4' energy: -99.424 flat angles C4'-P-C4' energy: -98.430 flat angles P-C4'-P energy: -66.540 tors. eta vs tors. theta energy: -112.782 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: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1444.091670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.091670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.140073 (E_RNA) where: Base-Base interactions energy: -1018.512 where: short stacking energy: -381.526 Base-Backbone interact. energy: -2.947 local terms energy: -424.681304 where: bonds (distance) C4'-P energy: -79.991 bonds (distance) P-C4' energy: -84.261 flat angles C4'-P-C4' energy: -101.618 flat angles P-C4'-P energy: -59.206 tors. eta vs tors. theta energy: -99.605 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: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1329.087954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.087954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.694495 (E_RNA) where: Base-Base interactions energy: -920.041 where: short stacking energy: -365.086 Base-Backbone interact. energy: -1.491 local terms energy: -412.162850 where: bonds (distance) C4'-P energy: -87.445 bonds (distance) P-C4' energy: -79.318 flat angles C4'-P-C4' energy: -83.402 flat angles P-C4'-P energy: -59.807 tors. eta vs tors. theta energy: -102.191 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1342.677991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.677991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.155123 (E_RNA) where: Base-Base interactions energy: -921.396 where: short stacking energy: -381.355 Base-Backbone interact. energy: -2.698 local terms energy: -420.060959 where: bonds (distance) C4'-P energy: -87.533 bonds (distance) P-C4' energy: -76.311 flat angles C4'-P-C4' energy: -90.215 flat angles P-C4'-P energy: -61.743 tors. eta vs tors. theta energy: -104.259 Dist. restrs. and SS energy: 1.477 (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: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1268.038614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.038614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.439027 (E_RNA) where: Base-Base interactions energy: -895.442 where: short stacking energy: -333.105 Base-Backbone interact. energy: -2.758 local terms energy: -373.238644 where: bonds (distance) C4'-P energy: -64.680 bonds (distance) P-C4' energy: -72.181 flat angles C4'-P-C4' energy: -85.237 flat angles P-C4'-P energy: -58.035 tors. eta vs tors. theta energy: -93.106 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: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1186.585067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.585067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.726587 (E_RNA) where: Base-Base interactions energy: -857.364 where: short stacking energy: -326.694 Base-Backbone interact. energy: 3.104 local terms energy: -339.466077 where: bonds (distance) C4'-P energy: -62.027 bonds (distance) P-C4' energy: -78.062 flat angles C4'-P-C4' energy: -77.776 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -77.705 Dist. restrs. and SS energy: 7.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1051.840498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.840498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.484881 (E_RNA) where: Base-Base interactions energy: -718.673 where: short stacking energy: -293.811 Base-Backbone interact. energy: -0.797 local terms energy: -349.014904 where: bonds (distance) C4'-P energy: -72.410 bonds (distance) P-C4' energy: -66.250 flat angles C4'-P-C4' energy: -84.860 flat angles P-C4'-P energy: -44.713 tors. eta vs tors. theta energy: -80.782 Dist. restrs. and SS energy: 16.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1116.296260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.296260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.198143 (E_RNA) where: Base-Base interactions energy: -782.222 where: short stacking energy: -310.018 Base-Backbone interact. energy: 2.308 local terms energy: -338.284156 where: bonds (distance) C4'-P energy: -58.188 bonds (distance) P-C4' energy: -81.632 flat angles C4'-P-C4' energy: -84.928 flat angles P-C4'-P energy: -46.370 tors. eta vs tors. theta energy: -67.166 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: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1636.350640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.350640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.362931 (E_RNA) where: Base-Base interactions energy: -1164.935 where: short stacking energy: -431.271 Base-Backbone interact. energy: 3.831 local terms energy: -476.259652 where: bonds (distance) C4'-P energy: -95.499 bonds (distance) P-C4' energy: -89.704 flat angles C4'-P-C4' energy: -102.121 flat angles P-C4'-P energy: -66.827 tors. eta vs tors. theta energy: -122.108 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1614.232878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.232878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.398366 (E_RNA) where: Base-Base interactions energy: -1138.301 where: short stacking energy: -446.497 Base-Backbone interact. energy: -2.154 local terms energy: -474.943925 where: bonds (distance) C4'-P energy: -93.184 bonds (distance) P-C4' energy: -92.492 flat angles C4'-P-C4' energy: -96.744 flat angles P-C4'-P energy: -68.267 tors. eta vs tors. theta energy: -124.257 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1517.879948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.879948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.774566 (E_RNA) where: Base-Base interactions energy: -1064.718 where: short stacking energy: -396.466 Base-Backbone interact. energy: -2.064 local terms energy: -455.993133 where: bonds (distance) C4'-P energy: -90.045 bonds (distance) P-C4' energy: -77.141 flat angles C4'-P-C4' energy: -100.858 flat angles P-C4'-P energy: -68.270 tors. eta vs tors. theta energy: -119.679 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1427.958547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.958547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.912356 (E_RNA) where: Base-Base interactions energy: -993.647 where: short stacking energy: -399.731 Base-Backbone interact. energy: -1.344 local terms energy: -433.921612 where: bonds (distance) C4'-P energy: -86.816 bonds (distance) P-C4' energy: -93.114 flat angles C4'-P-C4' energy: -99.306 flat angles P-C4'-P energy: -52.021 tors. eta vs tors. theta energy: -102.665 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1353.994619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.994619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.960323 (E_RNA) where: Base-Base interactions energy: -939.179 where: short stacking energy: -379.792 Base-Backbone interact. energy: -1.674 local terms energy: -416.107735 where: bonds (distance) C4'-P energy: -68.978 bonds (distance) P-C4' energy: -92.049 flat angles C4'-P-C4' energy: -89.138 flat angles P-C4'-P energy: -66.523 tors. eta vs tors. theta energy: -99.420 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: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1293.527116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.527116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.541714 (E_RNA) where: Base-Base interactions energy: -903.350 where: short stacking energy: -350.476 Base-Backbone interact. energy: -1.319 local terms energy: -389.872328 where: bonds (distance) C4'-P energy: -73.095 bonds (distance) P-C4' energy: -85.488 flat angles C4'-P-C4' energy: -86.362 flat angles P-C4'-P energy: -59.951 tors. eta vs tors. theta energy: -84.976 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: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1285.892238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.892238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.187510 (E_RNA) where: Base-Base interactions energy: -941.344 where: short stacking energy: -353.949 Base-Backbone interact. energy: -1.183 local terms energy: -344.660852 where: bonds (distance) C4'-P energy: -66.944 bonds (distance) P-C4' energy: -79.503 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -54.135 tors. eta vs tors. theta energy: -78.957 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: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1181.820072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.820072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.843836 (E_RNA) where: Base-Base interactions energy: -834.259 where: short stacking energy: -309.631 Base-Backbone interact. energy: -2.387 local terms energy: -350.198794 where: bonds (distance) C4'-P energy: -65.511 bonds (distance) P-C4' energy: -85.119 flat angles C4'-P-C4' energy: -78.068 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -80.885 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1118.206907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.206907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.986040 (E_RNA) where: Base-Base interactions energy: -788.748 where: short stacking energy: -292.892 Base-Backbone interact. energy: 0.556 local terms energy: -330.794171 where: bonds (distance) C4'-P energy: -62.355 bonds (distance) P-C4' energy: -58.412 flat angles C4'-P-C4' energy: -79.377 flat angles P-C4'-P energy: -56.574 tors. eta vs tors. theta energy: -74.077 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1042.429476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.429476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.267540 (E_RNA) where: Base-Base interactions energy: -757.177 where: short stacking energy: -294.031 Base-Backbone interact. energy: 1.147 local terms energy: -303.237502 where: bonds (distance) C4'-P energy: -58.711 bonds (distance) P-C4' energy: -66.876 flat angles C4'-P-C4' energy: -65.146 flat angles P-C4'-P energy: -45.882 tors. eta vs tors. theta energy: -66.623 Dist. restrs. and SS energy: 16.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1643.425271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.425271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.219041 (E_RNA) where: Base-Base interactions energy: -1184.991 where: short stacking energy: -450.976 Base-Backbone interact. energy: 4.295 local terms energy: -463.523685 where: bonds (distance) C4'-P energy: -84.319 bonds (distance) P-C4' energy: -89.240 flat angles C4'-P-C4' energy: -101.324 flat angles P-C4'-P energy: -64.006 tors. eta vs tors. theta energy: -124.635 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1629.942381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.942381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.502614 (E_RNA) where: Base-Base interactions energy: -1147.205 where: short stacking energy: -432.270 Base-Backbone interact. energy: -1.563 local terms energy: -481.734243 where: bonds (distance) C4'-P energy: -81.306 bonds (distance) P-C4' energy: -92.307 flat angles C4'-P-C4' energy: -104.287 flat angles P-C4'-P energy: -76.025 tors. eta vs tors. theta energy: -127.809 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1540.004301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.004301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.396305 (E_RNA) where: Base-Base interactions energy: -1074.530 where: short stacking energy: -428.884 Base-Backbone interact. energy: 0.903 local terms energy: -471.769096 where: bonds (distance) C4'-P energy: -89.700 bonds (distance) P-C4' energy: -95.361 flat angles C4'-P-C4' energy: -105.359 flat angles P-C4'-P energy: -61.623 tors. eta vs tors. theta energy: -119.726 Dist. restrs. and SS energy: 5.392 (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: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1427.404815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.404815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.845009 (E_RNA) where: Base-Base interactions energy: -1006.725 where: short stacking energy: -393.945 Base-Backbone interact. energy: 0.042 local terms energy: -421.161865 where: bonds (distance) C4'-P energy: -81.916 bonds (distance) P-C4' energy: -79.556 flat angles C4'-P-C4' energy: -97.542 flat angles P-C4'-P energy: -59.603 tors. eta vs tors. theta energy: -102.545 Dist. restrs. and SS energy: 0.440 (S_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: 401 Temperature: 1.100000 Total energy: -1345.704566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.704566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.146739 (E_RNA) where: Base-Base interactions energy: -927.356 where: short stacking energy: -377.502 Base-Backbone interact. energy: -2.471 local terms energy: -419.318952 where: bonds (distance) C4'-P energy: -68.366 bonds (distance) P-C4' energy: -95.383 flat angles C4'-P-C4' energy: -86.711 flat angles P-C4'-P energy: -62.564 tors. eta vs tors. theta energy: -106.295 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1332.254726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.254726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.144008 (E_RNA) where: Base-Base interactions energy: -933.720 where: short stacking energy: -366.413 Base-Backbone interact. energy: 14.814 local terms energy: -415.237813 where: bonds (distance) C4'-P energy: -88.223 bonds (distance) P-C4' energy: -84.886 flat angles C4'-P-C4' energy: -95.481 flat angles P-C4'-P energy: -46.752 tors. eta vs tors. theta energy: -99.896 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: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1262.056783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.056783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.908527 (E_RNA) where: Base-Base interactions energy: -871.504 where: short stacking energy: -339.294 Base-Backbone interact. energy: 1.787 local terms energy: -394.191538 where: bonds (distance) C4'-P energy: -80.754 bonds (distance) P-C4' energy: -87.452 flat angles C4'-P-C4' energy: -84.895 flat angles P-C4'-P energy: -59.849 tors. eta vs tors. theta energy: -81.241 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: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1158.123994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.123994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.149965 (E_RNA) where: Base-Base interactions energy: -804.298 where: short stacking energy: -300.744 Base-Backbone interact. energy: 2.175 local terms energy: -358.027049 where: bonds (distance) C4'-P energy: -82.263 bonds (distance) P-C4' energy: -81.355 flat angles C4'-P-C4' energy: -81.246 flat angles P-C4'-P energy: -48.533 tors. eta vs tors. theta energy: -64.629 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: 401 Temperature: 1.300000 Total energy: -1158.931566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.931566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.834951 (E_RNA) where: Base-Base interactions energy: -812.660 where: short stacking energy: -310.363 Base-Backbone interact. energy: 0.181 local terms energy: -350.356114 where: bonds (distance) C4'-P energy: -67.511 bonds (distance) P-C4' energy: -77.300 flat angles C4'-P-C4' energy: -73.365 flat angles P-C4'-P energy: -59.953 tors. eta vs tors. theta energy: -72.227 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1008.543888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.543888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.607150 (E_RNA) where: Base-Base interactions energy: -724.418 where: short stacking energy: -280.127 Base-Backbone interact. energy: -2.377 local terms energy: -297.811948 where: bonds (distance) C4'-P energy: -59.239 bonds (distance) P-C4' energy: -52.366 flat angles C4'-P-C4' energy: -77.292 flat angles P-C4'-P energy: -41.690 tors. eta vs tors. theta energy: -67.225 Dist. restrs. and SS energy: 16.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1647.491819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.491819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.553532 (E_RNA) where: Base-Base interactions energy: -1195.422 where: short stacking energy: -453.286 Base-Backbone interact. energy: -0.294 local terms energy: -452.837827 where: bonds (distance) C4'-P energy: -81.954 bonds (distance) P-C4' energy: -90.065 flat angles C4'-P-C4' energy: -102.112 flat angles P-C4'-P energy: -57.114 tors. eta vs tors. theta energy: -121.594 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1620.582593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.582593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.884164 (E_RNA) where: Base-Base interactions energy: -1146.527 where: short stacking energy: -454.949 Base-Backbone interact. energy: -2.813 local terms energy: -471.543508 where: bonds (distance) C4'-P energy: -82.413 bonds (distance) P-C4' energy: -89.977 flat angles C4'-P-C4' energy: -104.902 flat angles P-C4'-P energy: -64.550 tors. eta vs tors. theta energy: -129.701 Dist. restrs. and SS energy: 0.302 (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: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1535.881009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.881009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.216819 (E_RNA) where: Base-Base interactions energy: -1086.063 where: short stacking energy: -421.630 Base-Backbone interact. energy: 3.369 local terms energy: -458.523217 where: bonds (distance) C4'-P energy: -89.925 bonds (distance) P-C4' energy: -91.640 flat angles C4'-P-C4' energy: -92.974 flat angles P-C4'-P energy: -72.179 tors. eta vs tors. theta energy: -111.805 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1422.484324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.484324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.156403 (E_RNA) where: Base-Base interactions energy: -1009.943 where: short stacking energy: -383.958 Base-Backbone interact. energy: -3.733 local terms energy: -409.480464 where: bonds (distance) C4'-P energy: -86.750 bonds (distance) P-C4' energy: -75.616 flat angles C4'-P-C4' energy: -97.710 flat angles P-C4'-P energy: -60.476 tors. eta vs tors. theta energy: -88.928 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1353.912896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.912896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.891924 (E_RNA) where: Base-Base interactions energy: -944.433 where: short stacking energy: -367.061 Base-Backbone interact. energy: -2.281 local terms energy: -412.178134 where: bonds (distance) C4'-P energy: -76.852 bonds (distance) P-C4' energy: -82.633 flat angles C4'-P-C4' energy: -88.271 flat angles P-C4'-P energy: -58.978 tors. eta vs tors. theta energy: -105.444 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: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1311.872924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.872924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.079996 (E_RNA) where: Base-Base interactions energy: -923.692 where: short stacking energy: -347.283 Base-Backbone interact. energy: -0.572 local terms energy: -388.815712 where: bonds (distance) C4'-P energy: -78.666 bonds (distance) P-C4' energy: -80.304 flat angles C4'-P-C4' energy: -82.595 flat angles P-C4'-P energy: -60.617 tors. eta vs tors. theta energy: -86.634 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1273.341329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.341329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.670595 (E_RNA) where: Base-Base interactions energy: -893.134 where: short stacking energy: -337.389 Base-Backbone interact. energy: 5.368 local terms energy: -390.904583 where: bonds (distance) C4'-P energy: -80.439 bonds (distance) P-C4' energy: -88.592 flat angles C4'-P-C4' energy: -88.295 flat angles P-C4'-P energy: -48.008 tors. eta vs tors. theta energy: -85.570 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1162.465378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.465378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.802670 (E_RNA) where: Base-Base interactions energy: -805.305 where: short stacking energy: -308.397 Base-Backbone interact. energy: -1.491 local terms energy: -358.006376 where: bonds (distance) C4'-P energy: -83.151 bonds (distance) P-C4' energy: -73.511 flat angles C4'-P-C4' energy: -88.310 flat angles P-C4'-P energy: -49.608 tors. eta vs tors. theta energy: -63.426 Dist. restrs. and SS energy: 2.337 (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: 402 Temperature: 1.300000 Total energy: -1142.825766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.825766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.956548 (E_RNA) where: Base-Base interactions energy: -812.240 where: short stacking energy: -330.926 Base-Backbone interact. energy: 1.449 local terms energy: -339.165911 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -77.546 flat angles C4'-P-C4' energy: -87.450 flat angles P-C4'-P energy: -51.495 tors. eta vs tors. theta energy: -70.511 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -999.106325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.106325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.153081 (E_RNA) where: Base-Base interactions energy: -698.121 where: short stacking energy: -279.785 Base-Backbone interact. energy: -4.788 local terms energy: -309.243658 where: bonds (distance) C4'-P energy: -66.169 bonds (distance) P-C4' energy: -82.727 flat angles C4'-P-C4' energy: -75.427 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 13.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1628.081634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.081634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.064586 (E_RNA) where: Base-Base interactions energy: -1155.526 where: short stacking energy: -447.558 Base-Backbone interact. energy: -2.252 local terms energy: -471.286364 where: bonds (distance) C4'-P energy: -93.982 bonds (distance) P-C4' energy: -101.137 flat angles C4'-P-C4' energy: -100.686 flat angles P-C4'-P energy: -60.685 tors. eta vs tors. theta energy: -114.797 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1604.132753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.132753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.932358 (E_RNA) where: Base-Base interactions energy: -1136.833 where: short stacking energy: -438.426 Base-Backbone interact. energy: -3.263 local terms energy: -464.836461 where: bonds (distance) C4'-P energy: -87.548 bonds (distance) P-C4' energy: -92.004 flat angles C4'-P-C4' energy: -107.624 flat angles P-C4'-P energy: -59.956 tors. eta vs tors. theta energy: -117.705 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1520.373399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.373399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.558446 (E_RNA) where: Base-Base interactions energy: -1069.892 where: short stacking energy: -421.574 Base-Backbone interact. energy: -0.516 local terms energy: -455.151265 where: bonds (distance) C4'-P energy: -77.470 bonds (distance) P-C4' energy: -88.003 flat angles C4'-P-C4' energy: -99.773 flat angles P-C4'-P energy: -67.775 tors. eta vs tors. theta energy: -122.130 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1422.782356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.782356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.851904 (E_RNA) where: Base-Base interactions energy: -1020.396 where: short stacking energy: -415.139 Base-Backbone interact. energy: 4.570 local terms energy: -408.025846 where: bonds (distance) C4'-P energy: -71.161 bonds (distance) P-C4' energy: -98.340 flat angles C4'-P-C4' energy: -85.164 flat angles P-C4'-P energy: -59.462 tors. eta vs tors. theta energy: -93.900 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1366.829219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.829219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.044741 (E_RNA) where: Base-Base interactions energy: -949.266 where: short stacking energy: -391.264 Base-Backbone interact. energy: -0.489 local terms energy: -423.289668 where: bonds (distance) C4'-P energy: -66.631 bonds (distance) P-C4' energy: -90.918 flat angles C4'-P-C4' energy: -90.746 flat angles P-C4'-P energy: -61.234 tors. eta vs tors. theta energy: -113.760 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: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1297.972776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.972776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.012973 (E_RNA) where: Base-Base interactions energy: -921.552 where: short stacking energy: -356.356 Base-Backbone interact. energy: -4.365 local terms energy: -377.096428 where: bonds (distance) C4'-P energy: -80.518 bonds (distance) P-C4' energy: -66.346 flat angles C4'-P-C4' energy: -89.972 flat angles P-C4'-P energy: -52.222 tors. eta vs tors. theta energy: -88.038 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: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1271.282195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.282195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.220578 (E_RNA) where: Base-Base interactions energy: -897.698 where: short stacking energy: -357.002 Base-Backbone interact. energy: 0.449 local terms energy: -376.971116 where: bonds (distance) C4'-P energy: -71.095 bonds (distance) P-C4' energy: -62.930 flat angles C4'-P-C4' energy: -97.219 flat angles P-C4'-P energy: -54.092 tors. eta vs tors. theta energy: -91.635 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1233.968254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.968254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.228819 (E_RNA) where: Base-Base interactions energy: -835.883 where: short stacking energy: -326.727 Base-Backbone interact. energy: -0.267 local terms energy: -403.078833 where: bonds (distance) C4'-P energy: -79.217 bonds (distance) P-C4' energy: -88.777 flat angles C4'-P-C4' energy: -86.205 flat angles P-C4'-P energy: -55.731 tors. eta vs tors. theta energy: -93.149 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1129.364886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.364886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.448659 (E_RNA) where: Base-Base interactions energy: -794.418 where: short stacking energy: -301.611 Base-Backbone interact. energy: -1.092 local terms energy: -334.937952 where: bonds (distance) C4'-P energy: -57.484 bonds (distance) P-C4' energy: -88.438 flat angles C4'-P-C4' energy: -86.370 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -68.966 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: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -979.599462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.599462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.906867 (E_RNA) where: Base-Base interactions energy: -692.942 where: short stacking energy: -265.703 Base-Backbone interact. energy: -2.260 local terms energy: -295.704499 where: bonds (distance) C4'-P energy: -62.272 bonds (distance) P-C4' energy: -63.081 flat angles C4'-P-C4' energy: -81.791 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -67.604 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: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1653.710668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.710668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.559055 (E_RNA) where: Base-Base interactions energy: -1155.380 where: short stacking energy: -458.063 Base-Backbone interact. energy: -3.546 local terms energy: -496.632539 where: bonds (distance) C4'-P energy: -108.794 bonds (distance) P-C4' energy: -80.166 flat angles C4'-P-C4' energy: -106.212 flat angles P-C4'-P energy: -72.868 tors. eta vs tors. theta energy: -128.592 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1607.045743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.045743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.730096 (E_RNA) where: Base-Base interactions energy: -1111.602 where: short stacking energy: -437.729 Base-Backbone interact. energy: -2.695 local terms energy: -493.432692 where: bonds (distance) C4'-P energy: -96.770 bonds (distance) P-C4' energy: -103.302 flat angles C4'-P-C4' energy: -98.884 flat angles P-C4'-P energy: -70.462 tors. eta vs tors. theta energy: -124.015 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1495.257437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.257437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.978388 (E_RNA) where: Base-Base interactions energy: -1034.585 where: short stacking energy: -422.524 Base-Backbone interact. energy: -1.895 local terms energy: -465.498273 where: bonds (distance) C4'-P energy: -90.301 bonds (distance) P-C4' energy: -107.205 flat angles C4'-P-C4' energy: -89.297 flat angles P-C4'-P energy: -60.689 tors. eta vs tors. theta energy: -118.007 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1443.931694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.931694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.143193 (E_RNA) where: Base-Base interactions energy: -1013.542 where: short stacking energy: -373.019 Base-Backbone interact. energy: -0.772 local terms energy: -430.829402 where: bonds (distance) C4'-P energy: -90.026 bonds (distance) P-C4' energy: -91.792 flat angles C4'-P-C4' energy: -98.589 flat angles P-C4'-P energy: -47.270 tors. eta vs tors. theta energy: -103.153 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: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1346.609436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.609436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.059537 (E_RNA) where: Base-Base interactions energy: -928.911 where: short stacking energy: -375.808 Base-Backbone interact. energy: -3.381 local terms energy: -416.766977 where: bonds (distance) C4'-P energy: -70.289 bonds (distance) P-C4' energy: -92.231 flat angles C4'-P-C4' energy: -93.849 flat angles P-C4'-P energy: -62.649 tors. eta vs tors. theta energy: -97.749 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1268.008354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.008354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.503343 (E_RNA) where: Base-Base interactions energy: -897.200 where: short stacking energy: -340.652 Base-Backbone interact. energy: -1.752 local terms energy: -375.551999 where: bonds (distance) C4'-P energy: -62.175 bonds (distance) P-C4' energy: -92.223 flat angles C4'-P-C4' energy: -89.636 flat angles P-C4'-P energy: -58.631 tors. eta vs tors. theta energy: -72.887 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: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1265.419002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.419002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.877695 (E_RNA) where: Base-Base interactions energy: -895.639 where: short stacking energy: -343.286 Base-Backbone interact. energy: -0.004 local terms energy: -372.235314 where: bonds (distance) C4'-P energy: -77.633 bonds (distance) P-C4' energy: -81.293 flat angles C4'-P-C4' energy: -84.192 flat angles P-C4'-P energy: -46.522 tors. eta vs tors. theta energy: -82.595 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1198.108193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.108193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.791942 (E_RNA) where: Base-Base interactions energy: -855.613 where: short stacking energy: -334.373 Base-Backbone interact. energy: -2.005 local terms energy: -349.174152 where: bonds (distance) C4'-P energy: -79.041 bonds (distance) P-C4' energy: -76.345 flat angles C4'-P-C4' energy: -71.336 flat angles P-C4'-P energy: -46.498 tors. eta vs tors. theta energy: -75.955 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: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1154.430971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.430971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.014093 (E_RNA) where: Base-Base interactions energy: -823.682 where: short stacking energy: -314.701 Base-Backbone interact. energy: 4.191 local terms energy: -338.523620 where: bonds (distance) C4'-P energy: -67.651 bonds (distance) P-C4' energy: -65.926 flat angles C4'-P-C4' energy: -89.560 flat angles P-C4'-P energy: -47.522 tors. eta vs tors. theta energy: -67.866 Dist. restrs. and SS energy: 3.583 (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: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -975.960026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.960026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.678249 (E_RNA) where: Base-Base interactions energy: -700.089 where: short stacking energy: -283.642 Base-Backbone interact. energy: -0.436 local terms energy: -292.152689 where: bonds (distance) C4'-P energy: -53.003 bonds (distance) P-C4' energy: -75.634 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -67.075 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: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1659.610099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.610099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.292882 (E_RNA) where: Base-Base interactions energy: -1178.005 where: short stacking energy: -441.706 Base-Backbone interact. energy: -2.842 local terms energy: -480.446378 where: bonds (distance) C4'-P energy: -94.983 bonds (distance) P-C4' energy: -99.935 flat angles C4'-P-C4' energy: -102.388 flat angles P-C4'-P energy: -61.963 tors. eta vs tors. theta energy: -121.177 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: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1611.882902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.882902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.141616 (E_RNA) where: Base-Base interactions energy: -1121.687 where: short stacking energy: -435.217 Base-Backbone interact. energy: -2.007 local terms energy: -488.447323 where: bonds (distance) C4'-P energy: -100.438 bonds (distance) P-C4' energy: -90.683 flat angles C4'-P-C4' energy: -105.883 flat angles P-C4'-P energy: -58.005 tors. eta vs tors. theta energy: -133.439 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1511.647304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.647304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.053171 (E_RNA) where: Base-Base interactions energy: -1048.380 where: short stacking energy: -431.380 Base-Backbone interact. energy: -1.376 local terms energy: -469.296929 where: bonds (distance) C4'-P energy: -92.868 bonds (distance) P-C4' energy: -87.122 flat angles C4'-P-C4' energy: -101.977 flat angles P-C4'-P energy: -55.374 tors. eta vs tors. theta energy: -131.956 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: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1459.306578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.306578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.203846 (E_RNA) where: Base-Base interactions energy: -1016.308 where: short stacking energy: -398.735 Base-Backbone interact. energy: 1.588 local terms energy: -445.483375 where: bonds (distance) C4'-P energy: -78.946 bonds (distance) P-C4' energy: -83.068 flat angles C4'-P-C4' energy: -105.414 flat angles P-C4'-P energy: -68.221 tors. eta vs tors. theta energy: -109.833 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1358.067963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.067963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.182237 (E_RNA) where: Base-Base interactions energy: -943.490 where: short stacking energy: -381.913 Base-Backbone interact. energy: -1.384 local terms energy: -421.307382 where: bonds (distance) C4'-P energy: -93.062 bonds (distance) P-C4' energy: -75.480 flat angles C4'-P-C4' energy: -89.885 flat angles P-C4'-P energy: -61.934 tors. eta vs tors. theta energy: -100.946 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1329.831844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.831844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.417060 (E_RNA) where: Base-Base interactions energy: -938.343 where: short stacking energy: -373.559 Base-Backbone interact. energy: 0.829 local terms energy: -395.903359 where: bonds (distance) C4'-P energy: -85.093 bonds (distance) P-C4' energy: -73.435 flat angles C4'-P-C4' energy: -91.564 flat angles P-C4'-P energy: -60.547 tors. eta vs tors. theta energy: -85.264 Dist. restrs. and SS energy: 3.585 (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: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1250.213105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.213105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.342857 (E_RNA) where: Base-Base interactions energy: -871.115 where: short stacking energy: -330.463 Base-Backbone interact. energy: -2.236 local terms energy: -383.991928 where: bonds (distance) C4'-P energy: -85.964 bonds (distance) P-C4' energy: -76.643 flat angles C4'-P-C4' energy: -76.806 flat angles P-C4'-P energy: -57.851 tors. eta vs tors. theta energy: -86.728 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1183.673906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.673906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.558964 (E_RNA) where: Base-Base interactions energy: -806.012 where: short stacking energy: -311.286 Base-Backbone interact. energy: -1.185 local terms energy: -379.361806 where: bonds (distance) C4'-P energy: -80.314 bonds (distance) P-C4' energy: -84.517 flat angles C4'-P-C4' energy: -87.896 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -82.840 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1109.802936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.802936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.375722 (E_RNA) where: Base-Base interactions energy: -799.773 where: short stacking energy: -306.251 Base-Backbone interact. energy: 3.025 local terms energy: -314.627258 where: bonds (distance) C4'-P energy: -61.691 bonds (distance) P-C4' energy: -75.038 flat angles C4'-P-C4' energy: -71.675 flat angles P-C4'-P energy: -49.308 tors. eta vs tors. theta energy: -56.915 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1016.420887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.420887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.046133 (E_RNA) where: Base-Base interactions energy: -700.243 where: short stacking energy: -269.869 Base-Backbone interact. energy: -3.339 local terms energy: -321.463604 where: bonds (distance) C4'-P energy: -55.500 bonds (distance) P-C4' energy: -80.611 flat angles C4'-P-C4' energy: -67.820 flat angles P-C4'-P energy: -46.844 tors. eta vs tors. theta energy: -70.689 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: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1649.718507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.718507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.954462 (E_RNA) where: Base-Base interactions energy: -1181.057 where: short stacking energy: -456.036 Base-Backbone interact. energy: -4.188 local terms energy: -465.709398 where: bonds (distance) C4'-P energy: -90.980 bonds (distance) P-C4' energy: -88.093 flat angles C4'-P-C4' energy: -104.647 flat angles P-C4'-P energy: -60.978 tors. eta vs tors. theta energy: -121.011 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1619.444883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.444883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.815116 (E_RNA) where: Base-Base interactions energy: -1153.311 where: short stacking energy: -461.507 Base-Backbone interact. energy: -1.735 local terms energy: -465.768942 where: bonds (distance) C4'-P energy: -84.310 bonds (distance) P-C4' energy: -87.492 flat angles C4'-P-C4' energy: -102.829 flat angles P-C4'-P energy: -64.677 tors. eta vs tors. theta energy: -126.461 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1529.478139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.478139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.636063 (E_RNA) where: Base-Base interactions energy: -1087.044 where: short stacking energy: -418.409 Base-Backbone interact. energy: -2.793 local terms energy: -444.798493 where: bonds (distance) C4'-P energy: -77.901 bonds (distance) P-C4' energy: -92.610 flat angles C4'-P-C4' energy: -98.763 flat angles P-C4'-P energy: -59.657 tors. eta vs tors. theta energy: -115.869 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1447.790009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.790009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.949848 (E_RNA) where: Base-Base interactions energy: -1010.069 where: short stacking energy: -403.890 Base-Backbone interact. energy: -0.393 local terms energy: -438.488417 where: bonds (distance) C4'-P energy: -87.340 bonds (distance) P-C4' energy: -85.784 flat angles C4'-P-C4' energy: -99.880 flat angles P-C4'-P energy: -55.614 tors. eta vs tors. theta energy: -109.871 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1362.561303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.561303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.603191 (E_RNA) where: Base-Base interactions energy: -965.680 where: short stacking energy: -387.981 Base-Backbone interact. energy: -0.005 local terms energy: -398.917800 where: bonds (distance) C4'-P energy: -74.553 bonds (distance) P-C4' energy: -81.905 flat angles C4'-P-C4' energy: -91.256 flat angles P-C4'-P energy: -50.544 tors. eta vs tors. theta energy: -100.661 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1322.773596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.773596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.842274 (E_RNA) where: Base-Base interactions energy: -933.216 where: short stacking energy: -349.569 Base-Backbone interact. energy: -0.684 local terms energy: -396.942692 where: bonds (distance) C4'-P energy: -61.694 bonds (distance) P-C4' energy: -80.872 flat angles C4'-P-C4' energy: -80.810 flat angles P-C4'-P energy: -67.615 tors. eta vs tors. theta energy: -105.951 Dist. restrs. and SS energy: 8.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1297.236426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.236426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.710569 (E_RNA) where: Base-Base interactions energy: -906.446 where: short stacking energy: -352.021 Base-Backbone interact. energy: -1.475 local terms energy: -394.789163 where: bonds (distance) C4'-P energy: -86.200 bonds (distance) P-C4' energy: -66.964 flat angles C4'-P-C4' energy: -91.444 flat angles P-C4'-P energy: -60.731 tors. eta vs tors. theta energy: -89.450 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: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1190.575347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.575347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.865584 (E_RNA) where: Base-Base interactions energy: -833.279 where: short stacking energy: -329.692 Base-Backbone interact. energy: -1.347 local terms energy: -360.239500 where: bonds (distance) C4'-P energy: -64.507 bonds (distance) P-C4' energy: -75.918 flat angles C4'-P-C4' energy: -90.293 flat angles P-C4'-P energy: -43.662 tors. eta vs tors. theta energy: -85.859 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1057.539778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.539778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.454758 (E_RNA) where: Base-Base interactions energy: -739.050 where: short stacking energy: -294.363 Base-Backbone interact. energy: 2.246 local terms energy: -326.650432 where: bonds (distance) C4'-P energy: -59.341 bonds (distance) P-C4' energy: -74.854 flat angles C4'-P-C4' energy: -78.101 flat angles P-C4'-P energy: -49.922 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1042.866620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.866620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.030633 (E_RNA) where: Base-Base interactions energy: -722.022 where: short stacking energy: -281.354 Base-Backbone interact. energy: -0.430 local terms energy: -328.578602 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -85.757 flat angles C4'-P-C4' energy: -83.976 flat angles P-C4'-P energy: -48.135 tors. eta vs tors. theta energy: -60.784 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: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1642.336332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.336332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.250274 (E_RNA) where: Base-Base interactions energy: -1152.750 where: short stacking energy: -449.311 Base-Backbone interact. energy: -2.247 local terms energy: -488.253909 where: bonds (distance) C4'-P energy: -96.069 bonds (distance) P-C4' energy: -96.902 flat angles C4'-P-C4' energy: -103.015 flat angles P-C4'-P energy: -70.392 tors. eta vs tors. theta energy: -121.875 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1583.443694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.443694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.733539 (E_RNA) where: Base-Base interactions energy: -1127.287 where: short stacking energy: -433.428 Base-Backbone interact. energy: -1.075 local terms energy: -456.371816 where: bonds (distance) C4'-P energy: -82.475 bonds (distance) P-C4' energy: -86.762 flat angles C4'-P-C4' energy: -97.992 flat angles P-C4'-P energy: -72.749 tors. eta vs tors. theta energy: -116.393 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1542.027100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.027100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.172289 (E_RNA) where: Base-Base interactions energy: -1081.768 where: short stacking energy: -429.174 Base-Backbone interact. energy: -1.924 local terms energy: -462.479689 where: bonds (distance) C4'-P energy: -90.352 bonds (distance) P-C4' energy: -82.284 flat angles C4'-P-C4' energy: -99.041 flat angles P-C4'-P energy: -62.881 tors. eta vs tors. theta energy: -127.923 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: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1440.446002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.446002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.969046 (E_RNA) where: Base-Base interactions energy: -992.189 where: short stacking energy: -398.657 Base-Backbone interact. energy: -2.741 local terms energy: -446.038546 where: bonds (distance) C4'-P energy: -92.018 bonds (distance) P-C4' energy: -90.961 flat angles C4'-P-C4' energy: -93.842 flat angles P-C4'-P energy: -63.901 tors. eta vs tors. theta energy: -105.317 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1349.633287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.633287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.302781 (E_RNA) where: Base-Base interactions energy: -958.467 where: short stacking energy: -387.410 Base-Backbone interact. energy: -0.924 local terms energy: -391.912149 where: bonds (distance) C4'-P energy: -81.629 bonds (distance) P-C4' energy: -88.153 flat angles C4'-P-C4' energy: -81.228 flat angles P-C4'-P energy: -45.580 tors. eta vs tors. theta energy: -95.322 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: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1306.680408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.680408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.238257 (E_RNA) where: Base-Base interactions energy: -921.877 where: short stacking energy: -370.891 Base-Backbone interact. energy: -0.417 local terms energy: -390.943573 where: bonds (distance) C4'-P energy: -69.023 bonds (distance) P-C4' energy: -70.548 flat angles C4'-P-C4' energy: -91.917 flat angles P-C4'-P energy: -66.252 tors. eta vs tors. theta energy: -93.204 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: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1266.448845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.448845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.947559 (E_RNA) where: Base-Base interactions energy: -888.783 where: short stacking energy: -343.079 Base-Backbone interact. energy: -0.676 local terms energy: -384.487855 where: bonds (distance) C4'-P energy: -58.828 bonds (distance) P-C4' energy: -82.866 flat angles C4'-P-C4' energy: -94.601 flat angles P-C4'-P energy: -55.129 tors. eta vs tors. theta energy: -93.064 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1221.266415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.266415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.216998 (E_RNA) where: Base-Base interactions energy: -861.689 where: short stacking energy: -332.237 Base-Backbone interact. energy: -2.135 local terms energy: -364.393054 where: bonds (distance) C4'-P energy: -67.564 bonds (distance) P-C4' energy: -75.766 flat angles C4'-P-C4' energy: -90.091 flat angles P-C4'-P energy: -56.527 tors. eta vs tors. theta energy: -74.445 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1065.942689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.942689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.733050 (E_RNA) where: Base-Base interactions energy: -758.886 where: short stacking energy: -296.644 Base-Backbone interact. energy: -1.782 local terms energy: -314.065449 where: bonds (distance) C4'-P energy: -62.255 bonds (distance) P-C4' energy: -60.846 flat angles C4'-P-C4' energy: -84.141 flat angles P-C4'-P energy: -42.623 tors. eta vs tors. theta energy: -64.201 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: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1057.789641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.789641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.850973 (E_RNA) where: Base-Base interactions energy: -738.170 where: short stacking energy: -288.626 Base-Backbone interact. energy: 1.582 local terms energy: -326.263425 where: bonds (distance) C4'-P energy: -75.054 bonds (distance) P-C4' energy: -75.089 flat angles C4'-P-C4' energy: -76.001 flat angles P-C4'-P energy: -46.967 tors. eta vs tors. theta energy: -53.152 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: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1636.538215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.538215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.870277 (E_RNA) where: Base-Base interactions energy: -1138.680 where: short stacking energy: -440.858 Base-Backbone interact. energy: 0.475 local terms energy: -499.664938 where: bonds (distance) C4'-P energy: -98.264 bonds (distance) P-C4' energy: -95.501 flat angles C4'-P-C4' energy: -109.551 flat angles P-C4'-P energy: -74.586 tors. eta vs tors. theta energy: -121.764 Dist. restrs. and SS energy: 1.332 (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: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1588.538068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.538068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.254627 (E_RNA) where: Base-Base interactions energy: -1124.375 where: short stacking energy: -426.152 Base-Backbone interact. energy: -2.922 local terms energy: -461.957247 where: bonds (distance) C4'-P energy: -82.546 bonds (distance) P-C4' energy: -83.682 flat angles C4'-P-C4' energy: -110.985 flat angles P-C4'-P energy: -57.990 tors. eta vs tors. theta energy: -126.755 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1547.829602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.829602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.227063 (E_RNA) where: Base-Base interactions energy: -1096.837 where: short stacking energy: -437.449 Base-Backbone interact. energy: -0.239 local terms energy: -454.151132 where: bonds (distance) C4'-P energy: -87.736 bonds (distance) P-C4' energy: -85.895 flat angles C4'-P-C4' energy: -87.179 flat angles P-C4'-P energy: -80.513 tors. eta vs tors. theta energy: -112.829 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1444.341903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.341903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.347472 (E_RNA) where: Base-Base interactions energy: -989.049 where: short stacking energy: -386.457 Base-Backbone interact. energy: 0.464 local terms energy: -456.761942 where: bonds (distance) C4'-P energy: -93.375 bonds (distance) P-C4' energy: -93.577 flat angles C4'-P-C4' energy: -88.615 flat angles P-C4'-P energy: -69.705 tors. eta vs tors. theta energy: -111.490 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1345.034449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.034449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.217810 (E_RNA) where: Base-Base interactions energy: -926.853 where: short stacking energy: -354.979 Base-Backbone interact. energy: -2.518 local terms energy: -417.847082 where: bonds (distance) C4'-P energy: -80.394 bonds (distance) P-C4' energy: -93.906 flat angles C4'-P-C4' energy: -95.662 flat angles P-C4'-P energy: -56.072 tors. eta vs tors. theta energy: -91.813 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1325.710262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.710262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.762300 (E_RNA) where: Base-Base interactions energy: -919.068 where: short stacking energy: -370.769 Base-Backbone interact. energy: -2.093 local terms energy: -410.601161 where: bonds (distance) C4'-P energy: -80.012 bonds (distance) P-C4' energy: -86.916 flat angles C4'-P-C4' energy: -86.340 flat angles P-C4'-P energy: -48.500 tors. eta vs tors. theta energy: -108.834 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1264.933674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.933674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.493407 (E_RNA) where: Base-Base interactions energy: -911.843 where: short stacking energy: -360.841 Base-Backbone interact. energy: 8.189 local terms energy: -362.839800 where: bonds (distance) C4'-P energy: -75.109 bonds (distance) P-C4' energy: -74.962 flat angles C4'-P-C4' energy: -75.350 flat angles P-C4'-P energy: -56.046 tors. eta vs tors. theta energy: -81.373 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1212.290730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.290730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.944662 (E_RNA) where: Base-Base interactions energy: -860.014 where: short stacking energy: -327.969 Base-Backbone interact. energy: -3.194 local terms energy: -354.736497 where: bonds (distance) C4'-P energy: -68.177 bonds (distance) P-C4' energy: -71.963 flat angles C4'-P-C4' energy: -90.404 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -79.835 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1159.657000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.657000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.362428 (E_RNA) where: Base-Base interactions energy: -796.838 where: short stacking energy: -325.633 Base-Backbone interact. energy: -3.108 local terms energy: -361.417041 where: bonds (distance) C4'-P energy: -74.614 bonds (distance) P-C4' energy: -93.366 flat angles C4'-P-C4' energy: -79.572 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -83.237 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1003.021786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.021786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.834761 (E_RNA) where: Base-Base interactions energy: -697.258 where: short stacking energy: -267.206 Base-Backbone interact. energy: 0.626 local terms energy: -317.202701 where: bonds (distance) C4'-P energy: -77.458 bonds (distance) P-C4' energy: -74.466 flat angles C4'-P-C4' energy: -68.467 flat angles P-C4'-P energy: -40.349 tors. eta vs tors. theta energy: -56.463 Dist. restrs. and SS energy: 10.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1661.744656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.744656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.746854 (E_RNA) where: Base-Base interactions energy: -1178.784 where: short stacking energy: -464.996 Base-Backbone interact. energy: -2.395 local terms energy: -481.568570 where: bonds (distance) C4'-P energy: -83.042 bonds (distance) P-C4' energy: -92.050 flat angles C4'-P-C4' energy: -111.665 flat angles P-C4'-P energy: -68.791 tors. eta vs tors. theta energy: -126.021 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1590.917095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.917095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.986615 (E_RNA) where: Base-Base interactions energy: -1122.855 where: short stacking energy: -453.167 Base-Backbone interact. energy: -2.178 local terms energy: -466.953690 where: bonds (distance) C4'-P energy: -97.055 bonds (distance) P-C4' energy: -85.549 flat angles C4'-P-C4' energy: -101.967 flat angles P-C4'-P energy: -61.102 tors. eta vs tors. theta energy: -121.280 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1527.037117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.037117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.586632 (E_RNA) where: Base-Base interactions energy: -1092.328 where: short stacking energy: -409.261 Base-Backbone interact. energy: 0.288 local terms energy: -439.546874 where: bonds (distance) C4'-P energy: -91.625 bonds (distance) P-C4' energy: -82.410 flat angles C4'-P-C4' energy: -97.579 flat angles P-C4'-P energy: -59.565 tors. eta vs tors. theta energy: -108.369 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: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1411.375838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.375838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.599687 (E_RNA) where: Base-Base interactions energy: -982.679 where: short stacking energy: -380.453 Base-Backbone interact. energy: -1.927 local terms energy: -428.993908 where: bonds (distance) C4'-P energy: -81.265 bonds (distance) P-C4' energy: -87.190 flat angles C4'-P-C4' energy: -92.235 flat angles P-C4'-P energy: -65.537 tors. eta vs tors. theta energy: -102.768 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1403.788919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.788919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.683385 (E_RNA) where: Base-Base interactions energy: -969.347 where: short stacking energy: -375.709 Base-Backbone interact. energy: 1.670 local terms energy: -438.006713 where: bonds (distance) C4'-P energy: -92.583 bonds (distance) P-C4' energy: -77.333 flat angles C4'-P-C4' energy: -88.934 flat angles P-C4'-P energy: -67.319 tors. eta vs tors. theta energy: -111.837 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1297.898416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.898416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.731835 (E_RNA) where: Base-Base interactions energy: -905.985 where: short stacking energy: -349.628 Base-Backbone interact. energy: 1.495 local terms energy: -394.241557 where: bonds (distance) C4'-P energy: -79.197 bonds (distance) P-C4' energy: -95.031 flat angles C4'-P-C4' energy: -88.315 flat angles P-C4'-P energy: -51.590 tors. eta vs tors. theta energy: -80.108 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: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1278.646631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.646631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.281284 (E_RNA) where: Base-Base interactions energy: -895.783 where: short stacking energy: -358.168 Base-Backbone interact. energy: 3.089 local terms energy: -394.587623 where: bonds (distance) C4'-P energy: -77.226 bonds (distance) P-C4' energy: -80.108 flat angles C4'-P-C4' energy: -92.678 flat angles P-C4'-P energy: -51.083 tors. eta vs tors. theta energy: -93.492 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: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1209.208814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.208814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.901479 (E_RNA) where: Base-Base interactions energy: -818.295 where: short stacking energy: -321.938 Base-Backbone interact. energy: 1.378 local terms energy: -399.984710 where: bonds (distance) C4'-P energy: -84.068 bonds (distance) P-C4' energy: -95.807 flat angles C4'-P-C4' energy: -86.856 flat angles P-C4'-P energy: -57.082 tors. eta vs tors. theta energy: -76.172 Dist. restrs. and SS energy: 7.693 (S_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: 409 Temperature: 1.300000 Total energy: -1174.691561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.691561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.024532 (E_RNA) where: Base-Base interactions energy: -811.716 where: short stacking energy: -319.781 Base-Backbone interact. energy: 2.642 local terms energy: -367.951018 where: bonds (distance) C4'-P energy: -75.031 bonds (distance) P-C4' energy: -91.362 flat angles C4'-P-C4' energy: -88.283 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -75.599 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1002.209304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.209304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.104203 (E_RNA) where: Base-Base interactions energy: -708.691 where: short stacking energy: -283.283 Base-Backbone interact. energy: 2.545 local terms energy: -305.958754 where: bonds (distance) C4'-P energy: -62.217 bonds (distance) P-C4' energy: -75.098 flat angles C4'-P-C4' energy: -70.854 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -60.937 Dist. restrs. and SS energy: 9.895 (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: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1624.282183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.282183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.356135 (E_RNA) where: Base-Base interactions energy: -1157.750 where: short stacking energy: -453.159 Base-Backbone interact. energy: 2.392 local terms energy: -469.998110 where: bonds (distance) C4'-P energy: -80.656 bonds (distance) P-C4' energy: -95.320 flat angles C4'-P-C4' energy: -95.067 flat angles P-C4'-P energy: -68.863 tors. eta vs tors. theta energy: -130.093 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: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1593.352129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.352129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.187618 (E_RNA) where: Base-Base interactions energy: -1122.980 where: short stacking energy: -449.502 Base-Backbone interact. energy: -1.029 local terms energy: -470.179300 where: bonds (distance) C4'-P energy: -94.292 bonds (distance) P-C4' energy: -86.283 flat angles C4'-P-C4' energy: -98.258 flat angles P-C4'-P energy: -67.110 tors. eta vs tors. theta energy: -124.236 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1532.700698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.700698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.813448 (E_RNA) where: Base-Base interactions energy: -1081.696 where: short stacking energy: -427.006 Base-Backbone interact. energy: 1.172 local terms energy: -457.289669 where: bonds (distance) C4'-P energy: -86.956 bonds (distance) P-C4' energy: -87.239 flat angles C4'-P-C4' energy: -104.275 flat angles P-C4'-P energy: -61.459 tors. eta vs tors. theta energy: -117.362 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1402.231539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.231539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.866747 (E_RNA) where: Base-Base interactions energy: -999.983 where: short stacking energy: -379.672 Base-Backbone interact. energy: 0.119 local terms energy: -404.003530 where: bonds (distance) C4'-P energy: -69.302 bonds (distance) P-C4' energy: -86.815 flat angles C4'-P-C4' energy: -86.014 flat angles P-C4'-P energy: -59.261 tors. eta vs tors. theta energy: -102.611 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: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1388.341331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.341331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.421815 (E_RNA) where: Base-Base interactions energy: -988.027 where: short stacking energy: -402.253 Base-Backbone interact. energy: 2.669 local terms energy: -404.063316 where: bonds (distance) C4'-P energy: -77.092 bonds (distance) P-C4' energy: -73.663 flat angles C4'-P-C4' energy: -86.263 flat angles P-C4'-P energy: -64.472 tors. eta vs tors. theta energy: -102.573 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1319.672322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.672322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.672594 (E_RNA) where: Base-Base interactions energy: -923.093 where: short stacking energy: -360.771 Base-Backbone interact. energy: 2.018 local terms energy: -399.597759 where: bonds (distance) C4'-P energy: -83.991 bonds (distance) P-C4' energy: -86.707 flat angles C4'-P-C4' energy: -79.539 flat angles P-C4'-P energy: -64.324 tors. eta vs tors. theta energy: -85.036 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1296.220731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.220731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.189287 (E_RNA) where: Base-Base interactions energy: -922.218 where: short stacking energy: -384.878 Base-Backbone interact. energy: 0.350 local terms energy: -383.321173 where: bonds (distance) C4'-P energy: -85.339 bonds (distance) P-C4' energy: -67.276 flat angles C4'-P-C4' energy: -78.276 flat angles P-C4'-P energy: -48.663 tors. eta vs tors. theta energy: -103.768 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: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1214.083104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.083104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.341630 (E_RNA) where: Base-Base interactions energy: -853.455 where: short stacking energy: -324.345 Base-Backbone interact. energy: -2.427 local terms energy: -361.459865 where: bonds (distance) C4'-P energy: -76.773 bonds (distance) P-C4' energy: -77.624 flat angles C4'-P-C4' energy: -78.487 flat angles P-C4'-P energy: -46.182 tors. eta vs tors. theta energy: -82.393 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1174.505257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.505257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.686382 (E_RNA) where: Base-Base interactions energy: -820.040 where: short stacking energy: -336.693 Base-Backbone interact. energy: -4.752 local terms energy: -351.894803 where: bonds (distance) C4'-P energy: -73.075 bonds (distance) P-C4' energy: -82.359 flat angles C4'-P-C4' energy: -75.546 flat angles P-C4'-P energy: -51.133 tors. eta vs tors. theta energy: -69.782 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1013.448146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.448146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.038234 (E_RNA) where: Base-Base interactions energy: -705.101 where: short stacking energy: -278.188 Base-Backbone interact. energy: 7.328 local terms energy: -324.265192 where: bonds (distance) C4'-P energy: -73.504 bonds (distance) P-C4' energy: -82.872 flat angles C4'-P-C4' energy: -75.536 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -58.918 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1606.468517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.468517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.723387 (E_RNA) where: Base-Base interactions energy: -1125.445 where: short stacking energy: -438.186 Base-Backbone interact. energy: -2.126 local terms energy: -481.152053 where: bonds (distance) C4'-P energy: -95.846 bonds (distance) P-C4' energy: -89.126 flat angles C4'-P-C4' energy: -103.930 flat angles P-C4'-P energy: -68.754 tors. eta vs tors. theta energy: -123.496 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1596.200349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.200349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.996691 (E_RNA) where: Base-Base interactions energy: -1129.536 where: short stacking energy: -418.781 Base-Backbone interact. energy: -2.819 local terms energy: -466.641846 where: bonds (distance) C4'-P energy: -75.818 bonds (distance) P-C4' energy: -99.622 flat angles C4'-P-C4' energy: -102.570 flat angles P-C4'-P energy: -66.015 tors. eta vs tors. theta energy: -122.617 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: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1565.777390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.777390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.859912 (E_RNA) where: Base-Base interactions energy: -1124.241 where: short stacking energy: -411.799 Base-Backbone interact. energy: -3.212 local terms energy: -439.407214 where: bonds (distance) C4'-P energy: -71.625 bonds (distance) P-C4' energy: -96.276 flat angles C4'-P-C4' energy: -93.161 flat angles P-C4'-P energy: -64.388 tors. eta vs tors. theta energy: -113.957 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1423.324148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.324148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.938234 (E_RNA) where: Base-Base interactions energy: -1016.023 where: short stacking energy: -416.580 Base-Backbone interact. energy: -2.694 local terms energy: -405.220858 where: bonds (distance) C4'-P energy: -72.010 bonds (distance) P-C4' energy: -80.509 flat angles C4'-P-C4' energy: -83.047 flat angles P-C4'-P energy: -56.299 tors. eta vs tors. theta energy: -113.356 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1409.348036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.348036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.644030 (E_RNA) where: Base-Base interactions energy: -994.323 where: short stacking energy: -381.089 Base-Backbone interact. energy: -0.630 local terms energy: -415.691964 where: bonds (distance) C4'-P energy: -90.844 bonds (distance) P-C4' energy: -83.256 flat angles C4'-P-C4' energy: -90.520 flat angles P-C4'-P energy: -45.561 tors. eta vs tors. theta energy: -105.511 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1331.414656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.414656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.060221 (E_RNA) where: Base-Base interactions energy: -913.606 where: short stacking energy: -365.372 Base-Backbone interact. energy: -1.533 local terms energy: -418.921349 where: bonds (distance) C4'-P energy: -96.289 bonds (distance) P-C4' energy: -74.662 flat angles C4'-P-C4' energy: -100.106 flat angles P-C4'-P energy: -52.060 tors. eta vs tors. theta energy: -95.804 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1285.172837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.172837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.790599 (E_RNA) where: Base-Base interactions energy: -907.197 where: short stacking energy: -364.146 Base-Backbone interact. energy: 0.180 local terms energy: -382.773880 where: bonds (distance) C4'-P energy: -78.120 bonds (distance) P-C4' energy: -78.859 flat angles C4'-P-C4' energy: -75.297 flat angles P-C4'-P energy: -58.308 tors. eta vs tors. theta energy: -92.189 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1201.846582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.846582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.595560 (E_RNA) where: Base-Base interactions energy: -864.154 where: short stacking energy: -348.680 Base-Backbone interact. energy: -1.594 local terms energy: -339.847269 where: bonds (distance) C4'-P energy: -67.473 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -81.275 flat angles P-C4'-P energy: -52.596 tors. eta vs tors. theta energy: -85.106 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1131.898557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.898557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.527226 (E_RNA) where: Base-Base interactions energy: -805.292 where: short stacking energy: -298.282 Base-Backbone interact. energy: 0.173 local terms energy: -332.408273 where: bonds (distance) C4'-P energy: -82.912 bonds (distance) P-C4' energy: -56.333 flat angles C4'-P-C4' energy: -72.996 flat angles P-C4'-P energy: -48.391 tors. eta vs tors. theta energy: -71.776 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: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1007.257598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.257598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.144443 (E_RNA) where: Base-Base interactions energy: -662.922 where: short stacking energy: -267.875 Base-Backbone interact. energy: 1.024 local terms energy: -358.246763 where: bonds (distance) C4'-P energy: -78.715 bonds (distance) P-C4' energy: -79.852 flat angles C4'-P-C4' energy: -88.337 flat angles P-C4'-P energy: -49.373 tors. eta vs tors. theta energy: -61.970 Dist. restrs. and SS energy: 12.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1600.876833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.876833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.362679 (E_RNA) where: Base-Base interactions energy: -1130.557 where: short stacking energy: -428.421 Base-Backbone interact. energy: -0.994 local terms energy: -470.812120 where: bonds (distance) C4'-P energy: -97.769 bonds (distance) P-C4' energy: -90.894 flat angles C4'-P-C4' energy: -107.901 flat angles P-C4'-P energy: -59.759 tors. eta vs tors. theta energy: -114.489 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: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1577.629581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.629581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.923310 (E_RNA) where: Base-Base interactions energy: -1127.332 where: short stacking energy: -446.410 Base-Backbone interact. energy: -1.164 local terms energy: -452.427472 where: bonds (distance) C4'-P energy: -97.058 bonds (distance) P-C4' energy: -85.789 flat angles C4'-P-C4' energy: -99.209 flat angles P-C4'-P energy: -64.306 tors. eta vs tors. theta energy: -106.066 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1564.779477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.779477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.355110 (E_RNA) where: Base-Base interactions energy: -1135.968 where: short stacking energy: -420.229 Base-Backbone interact. energy: 2.968 local terms energy: -432.354974 where: bonds (distance) C4'-P energy: -75.256 bonds (distance) P-C4' energy: -78.533 flat angles C4'-P-C4' energy: -98.891 flat angles P-C4'-P energy: -65.425 tors. eta vs tors. theta energy: -114.250 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1417.892719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.892719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.897518 (E_RNA) where: Base-Base interactions energy: -1002.861 where: short stacking energy: -400.182 Base-Backbone interact. energy: -1.835 local terms energy: -414.201487 where: bonds (distance) C4'-P energy: -84.699 bonds (distance) P-C4' energy: -82.852 flat angles C4'-P-C4' energy: -82.081 flat angles P-C4'-P energy: -62.808 tors. eta vs tors. theta energy: -101.762 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1394.123589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.123589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.026554 (E_RNA) where: Base-Base interactions energy: -990.247 where: short stacking energy: -384.278 Base-Backbone interact. energy: -1.750 local terms energy: -404.029844 where: bonds (distance) C4'-P energy: -77.908 bonds (distance) P-C4' energy: -82.092 flat angles C4'-P-C4' energy: -82.646 flat angles P-C4'-P energy: -46.945 tors. eta vs tors. theta energy: -114.439 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1345.167310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.167310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.983516 (E_RNA) where: Base-Base interactions energy: -953.099 where: short stacking energy: -376.300 Base-Backbone interact. energy: 3.405 local terms energy: -402.290007 where: bonds (distance) C4'-P energy: -81.834 bonds (distance) P-C4' energy: -78.475 flat angles C4'-P-C4' energy: -89.269 flat angles P-C4'-P energy: -55.060 tors. eta vs tors. theta energy: -97.652 Dist. restrs. and SS energy: 6.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1264.044765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.044765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.669896 (E_RNA) where: Base-Base interactions energy: -897.718 where: short stacking energy: -347.229 Base-Backbone interact. energy: 1.439 local terms energy: -376.390933 where: bonds (distance) C4'-P energy: -70.935 bonds (distance) P-C4' energy: -78.810 flat angles C4'-P-C4' energy: -84.441 flat angles P-C4'-P energy: -53.624 tors. eta vs tors. theta energy: -88.581 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: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1174.089892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.089892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.172110 (E_RNA) where: Base-Base interactions energy: -825.939 where: short stacking energy: -340.575 Base-Backbone interact. energy: -1.246 local terms energy: -347.987556 where: bonds (distance) C4'-P energy: -72.843 bonds (distance) P-C4' energy: -69.181 flat angles C4'-P-C4' energy: -83.900 flat angles P-C4'-P energy: -44.837 tors. eta vs tors. theta energy: -77.226 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: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1121.448108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.448108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.833755 (E_RNA) where: Base-Base interactions energy: -795.367 where: short stacking energy: -290.452 Base-Backbone interact. energy: -2.119 local terms energy: -330.347829 where: bonds (distance) C4'-P energy: -78.929 bonds (distance) P-C4' energy: -65.817 flat angles C4'-P-C4' energy: -70.243 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -71.159 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1003.965064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.965064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.737419 (E_RNA) where: Base-Base interactions energy: -686.719 where: short stacking energy: -280.743 Base-Backbone interact. energy: -4.189 local terms energy: -327.830067 where: bonds (distance) C4'-P energy: -57.882 bonds (distance) P-C4' energy: -81.449 flat angles C4'-P-C4' energy: -94.467 flat angles P-C4'-P energy: -52.129 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 14.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1628.751378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.751378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.036597 (E_RNA) where: Base-Base interactions energy: -1142.778 where: short stacking energy: -448.989 Base-Backbone interact. energy: -5.176 local terms energy: -482.081949 where: bonds (distance) C4'-P energy: -91.199 bonds (distance) P-C4' energy: -87.758 flat angles C4'-P-C4' energy: -105.683 flat angles P-C4'-P energy: -73.920 tors. eta vs tors. theta energy: -123.521 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1575.168350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.168350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.748400 (E_RNA) where: Base-Base interactions energy: -1108.230 where: short stacking energy: -431.732 Base-Backbone interact. energy: -3.549 local terms energy: -466.968966 where: bonds (distance) C4'-P energy: -79.655 bonds (distance) P-C4' energy: -94.004 flat angles C4'-P-C4' energy: -116.207 flat angles P-C4'-P energy: -58.806 tors. eta vs tors. theta energy: -118.297 Dist. restrs. and SS energy: 3.580 (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: 413 Temperature: 1.000000 Total energy: -1572.032993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.032993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.574378 (E_RNA) where: Base-Base interactions energy: -1106.204 where: short stacking energy: -436.738 Base-Backbone interact. energy: -3.073 local terms energy: -464.297371 where: bonds (distance) C4'-P energy: -89.715 bonds (distance) P-C4' energy: -86.138 flat angles C4'-P-C4' energy: -101.403 flat angles P-C4'-P energy: -61.621 tors. eta vs tors. theta energy: -125.420 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: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1441.069055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.069055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.889666 (E_RNA) where: Base-Base interactions energy: -1005.054 where: short stacking energy: -408.598 Base-Backbone interact. energy: -1.771 local terms energy: -435.065043 where: bonds (distance) C4'-P energy: -86.119 bonds (distance) P-C4' energy: -83.713 flat angles C4'-P-C4' energy: -92.895 flat angles P-C4'-P energy: -61.727 tors. eta vs tors. theta energy: -110.612 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: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1407.230233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.230233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.606989 (E_RNA) where: Base-Base interactions energy: -987.355 where: short stacking energy: -373.114 Base-Backbone interact. energy: 0.436 local terms energy: -424.687159 where: bonds (distance) C4'-P energy: -73.786 bonds (distance) P-C4' energy: -97.006 flat angles C4'-P-C4' energy: -97.103 flat angles P-C4'-P energy: -60.495 tors. eta vs tors. theta energy: -96.297 Dist. restrs. and SS energy: 4.377 (S_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: 413 Temperature: 1.150000 Total energy: -1352.332438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.332438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.194994 (E_RNA) where: Base-Base interactions energy: -959.958 where: short stacking energy: -369.499 Base-Backbone interact. energy: -0.645 local terms energy: -393.591644 where: bonds (distance) C4'-P energy: -77.682 bonds (distance) P-C4' energy: -78.267 flat angles C4'-P-C4' energy: -82.548 flat angles P-C4'-P energy: -55.537 tors. eta vs tors. theta energy: -99.557 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1271.021868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.021868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.113159 (E_RNA) where: Base-Base interactions energy: -871.419 where: short stacking energy: -358.014 Base-Backbone interact. energy: -0.875 local terms energy: -409.818786 where: bonds (distance) C4'-P energy: -85.446 bonds (distance) P-C4' energy: -88.830 flat angles C4'-P-C4' energy: -89.025 flat angles P-C4'-P energy: -54.810 tors. eta vs tors. theta energy: -91.708 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: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1176.862133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.862133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.927926 (E_RNA) where: Base-Base interactions energy: -833.216 where: short stacking energy: -322.173 Base-Backbone interact. energy: 1.280 local terms energy: -347.992516 where: bonds (distance) C4'-P energy: -75.567 bonds (distance) P-C4' energy: -83.217 flat angles C4'-P-C4' energy: -77.755 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -75.758 Dist. restrs. and SS energy: 3.066 (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: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1090.913384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.913384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.302415 (E_RNA) where: Base-Base interactions energy: -771.263 where: short stacking energy: -301.448 Base-Backbone interact. energy: -1.371 local terms energy: -327.667990 where: bonds (distance) C4'-P energy: -62.506 bonds (distance) P-C4' energy: -74.638 flat angles C4'-P-C4' energy: -89.546 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -69.733 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: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1046.045037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.045037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.780764 (E_RNA) where: Base-Base interactions energy: -710.108 where: short stacking energy: -274.685 Base-Backbone interact. energy: -0.649 local terms energy: -345.023461 where: bonds (distance) C4'-P energy: -62.233 bonds (distance) P-C4' energy: -91.103 flat angles C4'-P-C4' energy: -81.811 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -70.121 Dist. restrs. and SS energy: 9.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1621.372188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.372188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.548173 (E_RNA) where: Base-Base interactions energy: -1154.680 where: short stacking energy: -453.031 Base-Backbone interact. energy: -0.387 local terms energy: -467.481392 where: bonds (distance) C4'-P energy: -74.338 bonds (distance) P-C4' energy: -97.068 flat angles C4'-P-C4' energy: -101.621 flat angles P-C4'-P energy: -72.146 tors. eta vs tors. theta energy: -122.309 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1584.312423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.312423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.041766 (E_RNA) where: Base-Base interactions energy: -1128.511 where: short stacking energy: -446.104 Base-Backbone interact. energy: 4.190 local terms energy: -463.720684 where: bonds (distance) C4'-P energy: -86.496 bonds (distance) P-C4' energy: -88.861 flat angles C4'-P-C4' energy: -100.741 flat angles P-C4'-P energy: -66.028 tors. eta vs tors. theta energy: -121.595 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1555.431083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.431083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.924904 (E_RNA) where: Base-Base interactions energy: -1121.597 where: short stacking energy: -422.648 Base-Backbone interact. energy: 0.922 local terms energy: -436.249882 where: bonds (distance) C4'-P energy: -81.327 bonds (distance) P-C4' energy: -74.552 flat angles C4'-P-C4' energy: -107.323 flat angles P-C4'-P energy: -52.201 tors. eta vs tors. theta energy: -120.847 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1441.446907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.446907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.407088 (E_RNA) where: Base-Base interactions energy: -986.983 where: short stacking energy: -388.190 Base-Backbone interact. energy: -3.458 local terms energy: -451.965920 where: bonds (distance) C4'-P energy: -85.068 bonds (distance) P-C4' energy: -90.917 flat angles C4'-P-C4' energy: -106.509 flat angles P-C4'-P energy: -68.839 tors. eta vs tors. theta energy: -100.633 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1373.525312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.525312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.550096 (E_RNA) where: Base-Base interactions energy: -964.208 where: short stacking energy: -389.759 Base-Backbone interact. energy: -2.769 local terms energy: -415.572785 where: bonds (distance) C4'-P energy: -76.943 bonds (distance) P-C4' energy: -87.613 flat angles C4'-P-C4' energy: -93.281 flat angles P-C4'-P energy: -58.487 tors. eta vs tors. theta energy: -99.248 Dist. restrs. and SS energy: 9.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1348.452021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.452021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.418373 (E_RNA) where: Base-Base interactions energy: -954.003 where: short stacking energy: -357.691 Base-Backbone interact. energy: -0.136 local terms energy: -396.279783 where: bonds (distance) C4'-P energy: -79.614 bonds (distance) P-C4' energy: -84.128 flat angles C4'-P-C4' energy: -90.315 flat angles P-C4'-P energy: -46.271 tors. eta vs tors. theta energy: -95.951 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1277.410626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.410626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.396486 (E_RNA) where: Base-Base interactions energy: -914.981 where: short stacking energy: -352.337 Base-Backbone interact. energy: 1.516 local terms energy: -375.931798 where: bonds (distance) C4'-P energy: -68.569 bonds (distance) P-C4' energy: -80.126 flat angles C4'-P-C4' energy: -77.640 flat angles P-C4'-P energy: -60.955 tors. eta vs tors. theta energy: -88.641 Dist. restrs. and SS energy: 11.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1199.545005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.545005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.805378 (E_RNA) where: Base-Base interactions energy: -831.723 where: short stacking energy: -333.972 Base-Backbone interact. energy: 0.444 local terms energy: -370.526197 where: bonds (distance) C4'-P energy: -66.846 bonds (distance) P-C4' energy: -82.536 flat angles C4'-P-C4' energy: -88.471 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -85.196 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1056.271478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.271478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.159146 (E_RNA) where: Base-Base interactions energy: -719.441 where: short stacking energy: -286.420 Base-Backbone interact. energy: 1.518 local terms energy: -348.236104 where: bonds (distance) C4'-P energy: -66.655 bonds (distance) P-C4' energy: -86.702 flat angles C4'-P-C4' energy: -87.835 flat angles P-C4'-P energy: -44.253 tors. eta vs tors. theta energy: -62.791 Dist. restrs. and SS energy: 9.888 (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: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1043.713164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.713164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.032248 (E_RNA) where: Base-Base interactions energy: -721.488 where: short stacking energy: -283.693 Base-Backbone interact. energy: 2.236 local terms energy: -333.779445 where: bonds (distance) C4'-P energy: -80.007 bonds (distance) P-C4' energy: -65.740 flat angles C4'-P-C4' energy: -63.348 flat angles P-C4'-P energy: -57.678 tors. eta vs tors. theta energy: -67.006 Dist. restrs. and SS energy: 9.319 (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: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1642.065221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.065221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.609268 (E_RNA) where: Base-Base interactions energy: -1155.308 where: short stacking energy: -422.880 Base-Backbone interact. energy: -2.284 local terms energy: -486.017513 where: bonds (distance) C4'-P energy: -94.252 bonds (distance) P-C4' energy: -96.706 flat angles C4'-P-C4' energy: -99.682 flat angles P-C4'-P energy: -74.477 tors. eta vs tors. theta energy: -120.901 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: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1585.992645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.992645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.483973 (E_RNA) where: Base-Base interactions energy: -1114.552 where: short stacking energy: -428.404 Base-Backbone interact. energy: -2.234 local terms energy: -475.698546 where: bonds (distance) C4'-P energy: -91.635 bonds (distance) P-C4' energy: -90.547 flat angles C4'-P-C4' energy: -110.624 flat angles P-C4'-P energy: -66.416 tors. eta vs tors. theta energy: -116.477 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1567.567840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.567840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.116614 (E_RNA) where: Base-Base interactions energy: -1097.344 where: short stacking energy: -428.733 Base-Backbone interact. energy: 0.602 local terms energy: -472.374351 where: bonds (distance) C4'-P energy: -94.463 bonds (distance) P-C4' energy: -91.236 flat angles C4'-P-C4' energy: -103.275 flat angles P-C4'-P energy: -57.434 tors. eta vs tors. theta energy: -125.966 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: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1404.204173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.204173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.122618 (E_RNA) where: Base-Base interactions energy: -967.843 where: short stacking energy: -376.725 Base-Backbone interact. energy: -1.678 local terms energy: -435.601066 where: bonds (distance) C4'-P energy: -93.392 bonds (distance) P-C4' energy: -88.521 flat angles C4'-P-C4' energy: -96.735 flat angles P-C4'-P energy: -62.468 tors. eta vs tors. theta energy: -94.484 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1361.077705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.077705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.078517 (E_RNA) where: Base-Base interactions energy: -965.417 where: short stacking energy: -375.734 Base-Backbone interact. energy: -1.336 local terms energy: -403.325398 where: bonds (distance) C4'-P energy: -70.104 bonds (distance) P-C4' energy: -75.445 flat angles C4'-P-C4' energy: -97.665 flat angles P-C4'-P energy: -50.870 tors. eta vs tors. theta energy: -109.241 Dist. restrs. and SS energy: 9.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1320.922691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.922691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.382638 (E_RNA) where: Base-Base interactions energy: -916.437 where: short stacking energy: -356.573 Base-Backbone interact. energy: -1.231 local terms energy: -411.714035 where: bonds (distance) C4'-P energy: -80.722 bonds (distance) P-C4' energy: -86.281 flat angles C4'-P-C4' energy: -87.652 flat angles P-C4'-P energy: -60.541 tors. eta vs tors. theta energy: -96.518 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: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1322.390606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.390606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.227842 (E_RNA) where: Base-Base interactions energy: -936.308 where: short stacking energy: -358.233 Base-Backbone interact. energy: -0.215 local terms energy: -387.704610 where: bonds (distance) C4'-P energy: -82.728 bonds (distance) P-C4' energy: -76.787 flat angles C4'-P-C4' energy: -87.376 flat angles P-C4'-P energy: -46.494 tors. eta vs tors. theta energy: -94.320 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1161.013122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.013122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.198154 (E_RNA) where: Base-Base interactions energy: -819.024 where: short stacking energy: -330.194 Base-Backbone interact. energy: -0.153 local terms energy: -343.020582 where: bonds (distance) C4'-P energy: -72.980 bonds (distance) P-C4' energy: -71.925 flat angles C4'-P-C4' energy: -77.936 flat angles P-C4'-P energy: -47.328 tors. eta vs tors. theta energy: -72.853 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1065.191976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.191976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.442540 (E_RNA) where: Base-Base interactions energy: -703.138 where: short stacking energy: -289.692 Base-Backbone interact. energy: -2.484 local terms energy: -372.820647 where: bonds (distance) C4'-P energy: -73.899 bonds (distance) P-C4' energy: -94.764 flat angles C4'-P-C4' energy: -85.691 flat angles P-C4'-P energy: -53.403 tors. eta vs tors. theta energy: -65.063 Dist. restrs. and SS energy: 13.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1041.781294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.781294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.889722 (E_RNA) where: Base-Base interactions energy: -727.293 where: short stacking energy: -269.681 Base-Backbone interact. energy: -0.667 local terms energy: -321.929262 where: bonds (distance) C4'-P energy: -69.715 bonds (distance) P-C4' energy: -79.389 flat angles C4'-P-C4' energy: -70.544 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -65.580 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1630.841239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.841239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.492129 (E_RNA) where: Base-Base interactions energy: -1159.445 where: short stacking energy: -450.558 Base-Backbone interact. energy: -4.995 local terms energy: -468.052020 where: bonds (distance) C4'-P energy: -92.358 bonds (distance) P-C4' energy: -95.834 flat angles C4'-P-C4' energy: -100.081 flat angles P-C4'-P energy: -64.441 tors. eta vs tors. theta energy: -115.339 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: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1572.519776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.519776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.293495 (E_RNA) where: Base-Base interactions energy: -1117.119 where: short stacking energy: -430.787 Base-Backbone interact. energy: -0.912 local terms energy: -460.262251 where: bonds (distance) C4'-P energy: -94.376 bonds (distance) P-C4' energy: -85.024 flat angles C4'-P-C4' energy: -97.947 flat angles P-C4'-P energy: -65.089 tors. eta vs tors. theta energy: -117.826 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: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1602.840350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.840350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.105024 (E_RNA) where: Base-Base interactions energy: -1132.422 where: short stacking energy: -427.321 Base-Backbone interact. energy: -0.825 local terms energy: -470.858169 where: bonds (distance) C4'-P energy: -90.810 bonds (distance) P-C4' energy: -84.434 flat angles C4'-P-C4' energy: -101.366 flat angles P-C4'-P energy: -69.058 tors. eta vs tors. theta energy: -125.191 Dist. restrs. and SS energy: 1.265 (S_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: 416 Temperature: 1.050000 Total energy: -1470.759233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.759233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.682006 (E_RNA) where: Base-Base interactions energy: -1040.159 where: short stacking energy: -393.864 Base-Backbone interact. energy: -0.474 local terms energy: -431.048613 where: bonds (distance) C4'-P energy: -85.291 bonds (distance) P-C4' energy: -81.826 flat angles C4'-P-C4' energy: -101.068 flat angles P-C4'-P energy: -63.749 tors. eta vs tors. theta energy: -99.114 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1369.148896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.148896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.821697 (E_RNA) where: Base-Base interactions energy: -971.874 where: short stacking energy: -379.959 Base-Backbone interact. energy: -2.418 local terms energy: -400.529080 where: bonds (distance) C4'-P energy: -79.548 bonds (distance) P-C4' energy: -74.182 flat angles C4'-P-C4' energy: -92.478 flat angles P-C4'-P energy: -52.314 tors. eta vs tors. theta energy: -102.008 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1317.520781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.520781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.218522 (E_RNA) where: Base-Base interactions energy: -945.703 where: short stacking energy: -365.904 Base-Backbone interact. energy: 4.490 local terms energy: -382.005795 where: bonds (distance) C4'-P energy: -71.637 bonds (distance) P-C4' energy: -79.425 flat angles C4'-P-C4' energy: -86.077 flat angles P-C4'-P energy: -56.624 tors. eta vs tors. theta energy: -88.243 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: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1335.163444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.163444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.712422 (E_RNA) where: Base-Base interactions energy: -944.198 where: short stacking energy: -356.507 Base-Backbone interact. energy: -0.175 local terms energy: -396.339409 where: bonds (distance) C4'-P energy: -72.969 bonds (distance) P-C4' energy: -92.887 flat angles C4'-P-C4' energy: -91.265 flat angles P-C4'-P energy: -48.187 tors. eta vs tors. theta energy: -91.031 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: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1193.862309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.862309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.231039 (E_RNA) where: Base-Base interactions energy: -825.808 where: short stacking energy: -325.401 Base-Backbone interact. energy: -1.243 local terms energy: -368.180017 where: bonds (distance) C4'-P energy: -81.079 bonds (distance) P-C4' energy: -77.647 flat angles C4'-P-C4' energy: -85.017 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -79.864 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1015.896699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.896699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.675219 (E_RNA) where: Base-Base interactions energy: -711.750 where: short stacking energy: -267.080 Base-Backbone interact. energy: -1.158 local terms energy: -317.766999 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -77.873 flat angles C4'-P-C4' energy: -73.202 flat angles P-C4'-P energy: -53.916 tors. eta vs tors. theta energy: -56.636 Dist. restrs. and SS energy: 14.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1013.718387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.718387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.833495 (E_RNA) where: Base-Base interactions energy: -728.203 where: short stacking energy: -291.304 Base-Backbone interact. energy: -3.745 local terms energy: -287.885830 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -63.817 flat angles C4'-P-C4' energy: -62.918 flat angles P-C4'-P energy: -49.751 tors. eta vs tors. theta energy: -63.383 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: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1635.354402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.354402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.277606 (E_RNA) where: Base-Base interactions energy: -1158.636 where: short stacking energy: -451.096 Base-Backbone interact. energy: -4.289 local terms energy: -474.352379 where: bonds (distance) C4'-P energy: -84.414 bonds (distance) P-C4' energy: -93.689 flat angles C4'-P-C4' energy: -101.140 flat angles P-C4'-P energy: -72.342 tors. eta vs tors. theta energy: -122.767 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: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1576.794223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.794223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.699871 (E_RNA) where: Base-Base interactions energy: -1111.920 where: short stacking energy: -442.158 Base-Backbone interact. energy: -2.376 local terms energy: -463.403252 where: bonds (distance) C4'-P energy: -78.918 bonds (distance) P-C4' energy: -96.249 flat angles C4'-P-C4' energy: -104.621 flat angles P-C4'-P energy: -62.512 tors. eta vs tors. theta energy: -121.102 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1540.040969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.040969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.532405 (E_RNA) where: Base-Base interactions energy: -1080.583 where: short stacking energy: -424.317 Base-Backbone interact. energy: -3.787 local terms energy: -460.163149 where: bonds (distance) C4'-P energy: -87.920 bonds (distance) P-C4' energy: -93.536 flat angles C4'-P-C4' energy: -90.423 flat angles P-C4'-P energy: -69.047 tors. eta vs tors. theta energy: -119.238 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1403.974537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.974537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.083333 (E_RNA) where: Base-Base interactions energy: -966.476 where: short stacking energy: -368.755 Base-Backbone interact. energy: -0.018 local terms energy: -442.588510 where: bonds (distance) C4'-P energy: -84.790 bonds (distance) P-C4' energy: -101.928 flat angles C4'-P-C4' energy: -88.935 flat angles P-C4'-P energy: -57.816 tors. eta vs tors. theta energy: -109.120 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1433.788473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.788473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.552358 (E_RNA) where: Base-Base interactions energy: -1029.787 where: short stacking energy: -394.219 Base-Backbone interact. energy: -4.264 local terms energy: -400.500906 where: bonds (distance) C4'-P energy: -74.298 bonds (distance) P-C4' energy: -87.797 flat angles C4'-P-C4' energy: -85.773 flat angles P-C4'-P energy: -54.512 tors. eta vs tors. theta energy: -98.121 Dist. restrs. and SS energy: 0.764 (S_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: 417 Temperature: 1.150000 Total energy: -1360.401832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.401832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.844429 (E_RNA) where: Base-Base interactions energy: -955.632 where: short stacking energy: -380.975 Base-Backbone interact. energy: 8.781 local terms energy: -414.993230 where: bonds (distance) C4'-P energy: -78.116 bonds (distance) P-C4' energy: -86.329 flat angles C4'-P-C4' energy: -87.445 flat angles P-C4'-P energy: -64.313 tors. eta vs tors. theta energy: -98.789 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: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1254.251797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.251797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.148742 (E_RNA) where: Base-Base interactions energy: -866.879 where: short stacking energy: -358.098 Base-Backbone interact. energy: -0.666 local terms energy: -391.603125 where: bonds (distance) C4'-P energy: -73.786 bonds (distance) P-C4' energy: -82.819 flat angles C4'-P-C4' energy: -93.257 flat angles P-C4'-P energy: -54.307 tors. eta vs tors. theta energy: -87.435 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1178.726417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.726417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.827918 (E_RNA) where: Base-Base interactions energy: -808.482 where: short stacking energy: -324.910 Base-Backbone interact. energy: -1.759 local terms energy: -369.586754 where: bonds (distance) C4'-P energy: -71.188 bonds (distance) P-C4' energy: -92.943 flat angles C4'-P-C4' energy: -82.866 flat angles P-C4'-P energy: -55.233 tors. eta vs tors. theta energy: -67.356 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1073.027668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.027668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.952520 (E_RNA) where: Base-Base interactions energy: -737.613 where: short stacking energy: -281.944 Base-Backbone interact. energy: -2.011 local terms energy: -344.329058 where: bonds (distance) C4'-P energy: -76.969 bonds (distance) P-C4' energy: -66.394 flat angles C4'-P-C4' energy: -79.582 flat angles P-C4'-P energy: -47.353 tors. eta vs tors. theta energy: -74.031 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: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1000.135623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.135623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.941621 (E_RNA) where: Base-Base interactions energy: -684.682 where: short stacking energy: -267.817 Base-Backbone interact. energy: 3.375 local terms energy: -324.635063 where: bonds (distance) C4'-P energy: -68.903 bonds (distance) P-C4' energy: -69.318 flat angles C4'-P-C4' energy: -72.238 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -73.933 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1609.911763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.911763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.999640 (E_RNA) where: Base-Base interactions energy: -1109.992 where: short stacking energy: -455.232 Base-Backbone interact. energy: -0.461 local terms energy: -500.547339 where: bonds (distance) C4'-P energy: -93.025 bonds (distance) P-C4' energy: -90.067 flat angles C4'-P-C4' energy: -111.369 flat angles P-C4'-P energy: -78.224 tors. eta vs tors. theta energy: -127.863 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1587.020539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.020539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.965484 (E_RNA) where: Base-Base interactions energy: -1100.139 where: short stacking energy: -420.735 Base-Backbone interact. energy: -2.217 local terms energy: -486.609510 where: bonds (distance) C4'-P energy: -99.620 bonds (distance) P-C4' energy: -96.004 flat angles C4'-P-C4' energy: -101.165 flat angles P-C4'-P energy: -70.012 tors. eta vs tors. theta energy: -119.809 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: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1547.534118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.534118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.687557 (E_RNA) where: Base-Base interactions energy: -1093.174 where: short stacking energy: -430.049 Base-Backbone interact. energy: 0.327 local terms energy: -457.841143 where: bonds (distance) C4'-P energy: -85.850 bonds (distance) P-C4' energy: -81.215 flat angles C4'-P-C4' energy: -110.568 flat angles P-C4'-P energy: -63.505 tors. eta vs tors. theta energy: -116.703 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1431.899294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.899294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.077627 (E_RNA) where: Base-Base interactions energy: -1016.155 where: short stacking energy: -389.307 Base-Backbone interact. energy: -1.029 local terms energy: -417.893942 where: bonds (distance) C4'-P energy: -84.675 bonds (distance) P-C4' energy: -85.045 flat angles C4'-P-C4' energy: -99.031 flat angles P-C4'-P energy: -55.204 tors. eta vs tors. theta energy: -93.938 Dist. restrs. and SS energy: 3.178 (S_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: 418 Temperature: 1.100000 Total energy: -1391.401058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.401058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.487665 (E_RNA) where: Base-Base interactions energy: -987.888 where: short stacking energy: -378.918 Base-Backbone interact. energy: -1.252 local terms energy: -403.347494 where: bonds (distance) C4'-P energy: -82.940 bonds (distance) P-C4' energy: -79.766 flat angles C4'-P-C4' energy: -92.625 flat angles P-C4'-P energy: -57.009 tors. eta vs tors. theta energy: -91.007 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: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1355.138137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.138137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.316123 (E_RNA) where: Base-Base interactions energy: -948.046 where: short stacking energy: -367.847 Base-Backbone interact. energy: 3.446 local terms energy: -411.715859 where: bonds (distance) C4'-P energy: -87.908 bonds (distance) P-C4' energy: -82.383 flat angles C4'-P-C4' energy: -91.251 flat angles P-C4'-P energy: -64.965 tors. eta vs tors. theta energy: -85.209 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1292.943596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.943596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.347117 (E_RNA) where: Base-Base interactions energy: -915.440 where: short stacking energy: -368.912 Base-Backbone interact. energy: -0.458 local terms energy: -382.448932 where: bonds (distance) C4'-P energy: -68.249 bonds (distance) P-C4' energy: -78.237 flat angles C4'-P-C4' energy: -87.676 flat angles P-C4'-P energy: -56.322 tors. eta vs tors. theta energy: -91.966 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1143.864226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.864226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.071784 (E_RNA) where: Base-Base interactions energy: -781.180 where: short stacking energy: -302.257 Base-Backbone interact. energy: 0.643 local terms energy: -364.534642 where: bonds (distance) C4'-P energy: -83.670 bonds (distance) P-C4' energy: -76.794 flat angles C4'-P-C4' energy: -85.475 flat angles P-C4'-P energy: -46.688 tors. eta vs tors. theta energy: -71.908 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1074.295928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.295928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.891930 (E_RNA) where: Base-Base interactions energy: -722.599 where: short stacking energy: -291.569 Base-Backbone interact. energy: 0.863 local terms energy: -360.155932 where: bonds (distance) C4'-P energy: -68.656 bonds (distance) P-C4' energy: -80.530 flat angles C4'-P-C4' energy: -86.640 flat angles P-C4'-P energy: -51.286 tors. eta vs tors. theta energy: -73.043 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: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -972.066218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.066218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.409267 (E_RNA) where: Base-Base interactions energy: -688.287 where: short stacking energy: -273.192 Base-Backbone interact. energy: 1.366 local terms energy: -295.488438 where: bonds (distance) C4'-P energy: -54.217 bonds (distance) P-C4' energy: -75.155 flat angles C4'-P-C4' energy: -68.220 flat angles P-C4'-P energy: -45.718 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 10.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1633.396111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.396111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.919030 (E_RNA) where: Base-Base interactions energy: -1138.742 where: short stacking energy: -441.824 Base-Backbone interact. energy: -1.767 local terms energy: -493.409343 where: bonds (distance) C4'-P energy: -89.917 bonds (distance) P-C4' energy: -100.847 flat angles C4'-P-C4' energy: -106.117 flat angles P-C4'-P energy: -64.301 tors. eta vs tors. theta energy: -132.228 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1591.606646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.606646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.020690 (E_RNA) where: Base-Base interactions energy: -1135.765 where: short stacking energy: -416.652 Base-Backbone interact. energy: -1.404 local terms energy: -455.851729 where: bonds (distance) C4'-P energy: -88.254 bonds (distance) P-C4' energy: -86.695 flat angles C4'-P-C4' energy: -95.530 flat angles P-C4'-P energy: -64.223 tors. eta vs tors. theta energy: -121.150 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: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1554.488623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.488623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.171676 (E_RNA) where: Base-Base interactions energy: -1097.149 where: short stacking energy: -426.972 Base-Backbone interact. energy: -1.796 local terms energy: -461.226610 where: bonds (distance) C4'-P energy: -88.321 bonds (distance) P-C4' energy: -92.201 flat angles C4'-P-C4' energy: -107.671 flat angles P-C4'-P energy: -54.901 tors. eta vs tors. theta energy: -118.133 Dist. restrs. and SS energy: 5.683 (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: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1440.771076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.771076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.010117 (E_RNA) where: Base-Base interactions energy: -1000.219 where: short stacking energy: -386.233 Base-Backbone interact. energy: 2.598 local terms energy: -444.389315 where: bonds (distance) C4'-P energy: -77.459 bonds (distance) P-C4' energy: -84.239 flat angles C4'-P-C4' energy: -102.647 flat angles P-C4'-P energy: -76.173 tors. eta vs tors. theta energy: -103.872 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1412.107239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.107239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.733352 (E_RNA) where: Base-Base interactions energy: -982.518 where: short stacking energy: -376.751 Base-Backbone interact. energy: -2.021 local terms energy: -435.194622 where: bonds (distance) C4'-P energy: -75.886 bonds (distance) P-C4' energy: -97.965 flat angles C4'-P-C4' energy: -100.721 flat angles P-C4'-P energy: -58.781 tors. eta vs tors. theta energy: -101.842 Dist. restrs. and SS energy: 7.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1341.133337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.133337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.211412 (E_RNA) where: Base-Base interactions energy: -950.945 where: short stacking energy: -375.511 Base-Backbone interact. energy: -0.646 local terms energy: -390.619569 where: bonds (distance) C4'-P energy: -79.682 bonds (distance) P-C4' energy: -79.149 flat angles C4'-P-C4' energy: -73.505 flat angles P-C4'-P energy: -61.696 tors. eta vs tors. theta energy: -96.587 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1317.244291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.244291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.504734 (E_RNA) where: Base-Base interactions energy: -929.481 where: short stacking energy: -382.406 Base-Backbone interact. energy: -0.047 local terms energy: -391.976509 where: bonds (distance) C4'-P energy: -74.877 bonds (distance) P-C4' energy: -81.249 flat angles C4'-P-C4' energy: -84.518 flat angles P-C4'-P energy: -56.220 tors. eta vs tors. theta energy: -95.111 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: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1150.441116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.441116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.601063 (E_RNA) where: Base-Base interactions energy: -781.265 where: short stacking energy: -304.704 Base-Backbone interact. energy: -1.711 local terms energy: -368.624697 where: bonds (distance) C4'-P energy: -78.562 bonds (distance) P-C4' energy: -95.544 flat angles C4'-P-C4' energy: -80.092 flat angles P-C4'-P energy: -47.783 tors. eta vs tors. theta energy: -66.644 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1076.978324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.978324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.656073 (E_RNA) where: Base-Base interactions energy: -756.220 where: short stacking energy: -293.724 Base-Backbone interact. energy: -1.149 local terms energy: -330.287710 where: bonds (distance) C4'-P energy: -75.968 bonds (distance) P-C4' energy: -91.396 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -74.076 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: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -968.542265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.542265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.625093 (E_RNA) where: Base-Base interactions energy: -675.232 where: short stacking energy: -287.849 Base-Backbone interact. energy: -0.091 local terms energy: -309.301966 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -79.314 flat angles P-C4'-P energy: -52.596 tors. eta vs tors. theta energy: -71.841 Dist. restrs. and SS energy: 16.083 (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: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1634.884994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.884994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.615924 (E_RNA) where: Base-Base interactions energy: -1165.420 where: short stacking energy: -439.839 Base-Backbone interact. energy: -4.251 local terms energy: -466.944571 where: bonds (distance) C4'-P energy: -89.331 bonds (distance) P-C4' energy: -86.184 flat angles C4'-P-C4' energy: -102.956 flat angles P-C4'-P energy: -65.666 tors. eta vs tors. theta energy: -122.807 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: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1581.708169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.708169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.917888 (E_RNA) where: Base-Base interactions energy: -1105.987 where: short stacking energy: -429.598 Base-Backbone interact. energy: -1.830 local terms energy: -475.101419 where: bonds (distance) C4'-P energy: -90.822 bonds (distance) P-C4' energy: -85.680 flat angles C4'-P-C4' energy: -95.216 flat angles P-C4'-P energy: -80.090 tors. eta vs tors. theta energy: -123.293 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1535.959681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.959681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.549062 (E_RNA) where: Base-Base interactions energy: -1082.371 where: short stacking energy: -419.172 Base-Backbone interact. energy: -0.923 local terms energy: -458.255073 where: bonds (distance) C4'-P energy: -92.334 bonds (distance) P-C4' energy: -82.061 flat angles C4'-P-C4' energy: -100.616 flat angles P-C4'-P energy: -74.679 tors. eta vs tors. theta energy: -108.565 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1458.387128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.387128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.044442 (E_RNA) where: Base-Base interactions energy: -1022.874 where: short stacking energy: -408.315 Base-Backbone interact. energy: -1.316 local terms energy: -434.855007 where: bonds (distance) C4'-P energy: -84.722 bonds (distance) P-C4' energy: -80.684 flat angles C4'-P-C4' energy: -102.213 flat angles P-C4'-P energy: -61.526 tors. eta vs tors. theta energy: -105.710 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1372.915021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.915021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.916960 (E_RNA) where: Base-Base interactions energy: -953.580 where: short stacking energy: -399.991 Base-Backbone interact. energy: 1.058 local terms energy: -431.394391 where: bonds (distance) C4'-P energy: -86.176 bonds (distance) P-C4' energy: -72.294 flat angles C4'-P-C4' energy: -93.038 flat angles P-C4'-P energy: -60.325 tors. eta vs tors. theta energy: -119.562 Dist. restrs. and SS energy: 11.002 (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: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1361.957676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.957676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.738769 (E_RNA) where: Base-Base interactions energy: -981.331 where: short stacking energy: -390.249 Base-Backbone interact. energy: -3.524 local terms energy: -378.883808 where: bonds (distance) C4'-P energy: -65.529 bonds (distance) P-C4' energy: -61.137 flat angles C4'-P-C4' energy: -94.285 flat angles P-C4'-P energy: -62.195 tors. eta vs tors. theta energy: -95.737 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: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1244.175199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.175199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.555769 (E_RNA) where: Base-Base interactions energy: -894.336 where: short stacking energy: -332.467 Base-Backbone interact. energy: -1.052 local terms energy: -360.167520 where: bonds (distance) C4'-P energy: -68.656 bonds (distance) P-C4' energy: -73.945 flat angles C4'-P-C4' energy: -81.599 flat angles P-C4'-P energy: -59.426 tors. eta vs tors. theta energy: -76.542 Dist. restrs. and SS energy: 11.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1149.919736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.919736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.859379 (E_RNA) where: Base-Base interactions energy: -797.556 where: short stacking energy: -317.487 Base-Backbone interact. energy: 1.685 local terms energy: -354.988280 where: bonds (distance) C4'-P energy: -73.122 bonds (distance) P-C4' energy: -85.632 flat angles C4'-P-C4' energy: -66.428 flat angles P-C4'-P energy: -54.374 tors. eta vs tors. theta energy: -75.432 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: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1065.259085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.259085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.811589 (E_RNA) where: Base-Base interactions energy: -726.811 where: short stacking energy: -290.448 Base-Backbone interact. energy: -1.265 local terms energy: -348.734979 where: bonds (distance) C4'-P energy: -64.896 bonds (distance) P-C4' energy: -93.975 flat angles C4'-P-C4' energy: -69.137 flat angles P-C4'-P energy: -46.164 tors. eta vs tors. theta energy: -74.563 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: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -955.673281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.673281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.312886 (E_RNA) where: Base-Base interactions energy: -659.661 where: short stacking energy: -261.825 Base-Backbone interact. energy: 1.578 local terms energy: -314.229882 where: bonds (distance) C4'-P energy: -79.215 bonds (distance) P-C4' energy: -66.177 flat angles C4'-P-C4' energy: -67.908 flat angles P-C4'-P energy: -49.683 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 16.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1629.318478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.318478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.681229 (E_RNA) where: Base-Base interactions energy: -1173.682 where: short stacking energy: -461.792 Base-Backbone interact. energy: 0.274 local terms energy: -457.273479 where: bonds (distance) C4'-P energy: -93.397 bonds (distance) P-C4' energy: -83.406 flat angles C4'-P-C4' energy: -98.123 flat angles P-C4'-P energy: -59.121 tors. eta vs tors. theta energy: -123.226 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1577.184100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.184100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.405372 (E_RNA) where: Base-Base interactions energy: -1118.739 where: short stacking energy: -429.397 Base-Backbone interact. energy: -2.120 local terms energy: -460.545920 where: bonds (distance) C4'-P energy: -87.140 bonds (distance) P-C4' energy: -89.323 flat angles C4'-P-C4' energy: -98.737 flat angles P-C4'-P energy: -65.641 tors. eta vs tors. theta energy: -119.706 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1567.545992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.545992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.035378 (E_RNA) where: Base-Base interactions energy: -1098.767 where: short stacking energy: -440.218 Base-Backbone interact. energy: -1.690 local terms energy: -468.578098 where: bonds (distance) C4'-P energy: -85.049 bonds (distance) P-C4' energy: -93.726 flat angles C4'-P-C4' energy: -93.279 flat angles P-C4'-P energy: -75.143 tors. eta vs tors. theta energy: -121.381 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1435.786100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.786100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.975594 (E_RNA) where: Base-Base interactions energy: -1025.830 where: short stacking energy: -395.381 Base-Backbone interact. energy: -1.688 local terms energy: -409.457129 where: bonds (distance) C4'-P energy: -82.251 bonds (distance) P-C4' energy: -69.493 flat angles C4'-P-C4' energy: -96.199 flat angles P-C4'-P energy: -58.146 tors. eta vs tors. theta energy: -103.369 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1359.913034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.913034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.377601 (E_RNA) where: Base-Base interactions energy: -954.673 where: short stacking energy: -364.570 Base-Backbone interact. energy: -1.561 local terms energy: -411.143914 where: bonds (distance) C4'-P energy: -71.545 bonds (distance) P-C4' energy: -80.181 flat angles C4'-P-C4' energy: -84.880 flat angles P-C4'-P energy: -68.183 tors. eta vs tors. theta energy: -106.355 Dist. restrs. and SS energy: 7.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1360.300348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.300348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.934959 (E_RNA) where: Base-Base interactions energy: -964.079 where: short stacking energy: -384.258 Base-Backbone interact. energy: 0.706 local terms energy: -398.561833 where: bonds (distance) C4'-P energy: -73.337 bonds (distance) P-C4' energy: -78.390 flat angles C4'-P-C4' energy: -99.312 flat angles P-C4'-P energy: -55.913 tors. eta vs tors. theta energy: -91.610 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: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1292.358630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.358630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.963026 (E_RNA) where: Base-Base interactions energy: -906.430 where: short stacking energy: -355.692 Base-Backbone interact. energy: 0.231 local terms energy: -394.764538 where: bonds (distance) C4'-P energy: -77.271 bonds (distance) P-C4' energy: -81.508 flat angles C4'-P-C4' energy: -95.154 flat angles P-C4'-P energy: -47.328 tors. eta vs tors. theta energy: -93.503 Dist. restrs. and SS energy: 8.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1193.197236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.197236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.859509 (E_RNA) where: Base-Base interactions energy: -840.986 where: short stacking energy: -336.832 Base-Backbone interact. energy: -1.919 local terms energy: -351.954511 where: bonds (distance) C4'-P energy: -73.418 bonds (distance) P-C4' energy: -80.838 flat angles C4'-P-C4' energy: -85.765 flat angles P-C4'-P energy: -45.327 tors. eta vs tors. theta energy: -66.607 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1066.162403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.162403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.226865 (E_RNA) where: Base-Base interactions energy: -740.303 where: short stacking energy: -289.473 Base-Backbone interact. energy: -0.222 local terms energy: -335.701819 where: bonds (distance) C4'-P energy: -66.410 bonds (distance) P-C4' energy: -77.078 flat angles C4'-P-C4' energy: -82.532 flat angles P-C4'-P energy: -47.887 tors. eta vs tors. theta energy: -61.796 Dist. restrs. and SS energy: 10.064 (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: 421 Temperature: 1.350000 Total energy: -961.108546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.108546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.187686 (E_RNA) where: Base-Base interactions energy: -687.079 where: short stacking energy: -252.548 Base-Backbone interact. energy: -1.542 local terms energy: -289.567315 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -65.393 flat angles C4'-P-C4' energy: -68.639 flat angles P-C4'-P energy: -46.071 tors. eta vs tors. theta energy: -53.679 Dist. restrs. and SS energy: 17.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1620.788162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.788162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.277922 (E_RNA) where: Base-Base interactions energy: -1154.056 where: short stacking energy: -440.205 Base-Backbone interact. energy: 2.607 local terms energy: -470.829581 where: bonds (distance) C4'-P energy: -90.808 bonds (distance) P-C4' energy: -90.541 flat angles C4'-P-C4' energy: -110.209 flat angles P-C4'-P energy: -66.393 tors. eta vs tors. theta energy: -112.879 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: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1563.637692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.637692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.165939 (E_RNA) where: Base-Base interactions energy: -1084.341 where: short stacking energy: -430.317 Base-Backbone interact. energy: -4.151 local terms energy: -479.674324 where: bonds (distance) C4'-P energy: -89.633 bonds (distance) P-C4' energy: -97.576 flat angles C4'-P-C4' energy: -107.409 flat angles P-C4'-P energy: -63.275 tors. eta vs tors. theta energy: -121.780 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: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1556.519715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.519715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.519297 (E_RNA) where: Base-Base interactions energy: -1129.642 where: short stacking energy: -432.760 Base-Backbone interact. energy: -3.159 local terms energy: -424.717471 where: bonds (distance) C4'-P energy: -76.299 bonds (distance) P-C4' energy: -80.958 flat angles C4'-P-C4' energy: -92.402 flat angles P-C4'-P energy: -63.142 tors. eta vs tors. theta energy: -111.917 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1466.218964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.218964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.073569 (E_RNA) where: Base-Base interactions energy: -1043.337 where: short stacking energy: -403.241 Base-Backbone interact. energy: -1.869 local terms energy: -421.867797 where: bonds (distance) C4'-P energy: -87.022 bonds (distance) P-C4' energy: -80.467 flat angles C4'-P-C4' energy: -87.438 flat angles P-C4'-P energy: -60.258 tors. eta vs tors. theta energy: -106.684 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1419.883588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.883588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.775243 (E_RNA) where: Base-Base interactions energy: -1007.109 where: short stacking energy: -368.224 Base-Backbone interact. energy: -0.530 local terms energy: -413.136566 where: bonds (distance) C4'-P energy: -82.669 bonds (distance) P-C4' energy: -82.456 flat angles C4'-P-C4' energy: -94.478 flat angles P-C4'-P energy: -56.844 tors. eta vs tors. theta energy: -96.689 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1325.250149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.250149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.692689 (E_RNA) where: Base-Base interactions energy: -923.421 where: short stacking energy: -355.777 Base-Backbone interact. energy: -2.063 local terms energy: -411.208755 where: bonds (distance) C4'-P energy: -79.187 bonds (distance) P-C4' energy: -72.425 flat angles C4'-P-C4' energy: -92.736 flat angles P-C4'-P energy: -65.724 tors. eta vs tors. theta energy: -101.137 Dist. restrs. and SS energy: 11.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1240.406204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.406204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.802577 (E_RNA) where: Base-Base interactions energy: -891.097 where: short stacking energy: -345.550 Base-Backbone interact. energy: 1.282 local terms energy: -361.987663 where: bonds (distance) C4'-P energy: -72.426 bonds (distance) P-C4' energy: -74.098 flat angles C4'-P-C4' energy: -77.360 flat angles P-C4'-P energy: -56.803 tors. eta vs tors. theta energy: -81.300 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: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1185.768815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.768815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.773999 (E_RNA) where: Base-Base interactions energy: -821.908 where: short stacking energy: -323.110 Base-Backbone interact. energy: -1.064 local terms energy: -363.802571 where: bonds (distance) C4'-P energy: -79.031 bonds (distance) P-C4' energy: -75.528 flat angles C4'-P-C4' energy: -79.823 flat angles P-C4'-P energy: -47.624 tors. eta vs tors. theta energy: -81.796 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1089.552369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.552369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.704308 (E_RNA) where: Base-Base interactions energy: -746.811 where: short stacking energy: -296.235 Base-Backbone interact. energy: -2.243 local terms energy: -352.650967 where: bonds (distance) C4'-P energy: -84.262 bonds (distance) P-C4' energy: -72.516 flat angles C4'-P-C4' energy: -72.769 flat angles P-C4'-P energy: -52.018 tors. eta vs tors. theta energy: -71.085 Dist. restrs. and SS energy: 12.152 (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: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -965.229804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.229804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.519166 (E_RNA) where: Base-Base interactions energy: -665.601 where: short stacking energy: -265.470 Base-Backbone interact. energy: -0.752 local terms energy: -313.166056 where: bonds (distance) C4'-P energy: -70.465 bonds (distance) P-C4' energy: -61.987 flat angles C4'-P-C4' energy: -89.970 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 14.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1633.039771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.039771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.088633 (E_RNA) where: Base-Base interactions energy: -1152.005 where: short stacking energy: -424.515 Base-Backbone interact. energy: -0.627 local terms energy: -481.456949 where: bonds (distance) C4'-P energy: -92.777 bonds (distance) P-C4' energy: -100.599 flat angles C4'-P-C4' energy: -102.810 flat angles P-C4'-P energy: -68.252 tors. eta vs tors. theta energy: -117.019 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1590.618808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.618808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.046491 (E_RNA) where: Base-Base interactions energy: -1123.119 where: short stacking energy: -446.923 Base-Backbone interact. energy: -2.692 local terms energy: -471.234826 where: bonds (distance) C4'-P energy: -90.622 bonds (distance) P-C4' energy: -99.354 flat angles C4'-P-C4' energy: -93.762 flat angles P-C4'-P energy: -72.935 tors. eta vs tors. theta energy: -114.563 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: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1530.369728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.369728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.953382 (E_RNA) where: Base-Base interactions energy: -1070.701 where: short stacking energy: -426.660 Base-Backbone interact. energy: -3.478 local terms energy: -456.773470 where: bonds (distance) C4'-P energy: -86.451 bonds (distance) P-C4' energy: -86.574 flat angles C4'-P-C4' energy: -98.561 flat angles P-C4'-P energy: -67.276 tors. eta vs tors. theta energy: -117.911 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1433.548525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.548525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.984634 (E_RNA) where: Base-Base interactions energy: -1017.679 where: short stacking energy: -418.218 Base-Backbone interact. energy: 0.700 local terms energy: -418.005511 where: bonds (distance) C4'-P energy: -87.102 bonds (distance) P-C4' energy: -88.118 flat angles C4'-P-C4' energy: -83.634 flat angles P-C4'-P energy: -56.180 tors. eta vs tors. theta energy: -102.972 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1403.493555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.493555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.252871 (E_RNA) where: Base-Base interactions energy: -984.859 where: short stacking energy: -375.472 Base-Backbone interact. energy: 0.160 local terms energy: -420.553720 where: bonds (distance) C4'-P energy: -82.002 bonds (distance) P-C4' energy: -86.969 flat angles C4'-P-C4' energy: -99.006 flat angles P-C4'-P energy: -50.466 tors. eta vs tors. theta energy: -102.112 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1337.196408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.196408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.261568 (E_RNA) where: Base-Base interactions energy: -927.772 where: short stacking energy: -371.441 Base-Backbone interact. energy: -0.859 local terms energy: -415.630934 where: bonds (distance) C4'-P energy: -80.405 bonds (distance) P-C4' energy: -87.901 flat angles C4'-P-C4' energy: -86.529 flat angles P-C4'-P energy: -60.085 tors. eta vs tors. theta energy: -100.711 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1259.805699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.805699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.281784 (E_RNA) where: Base-Base interactions energy: -911.649 where: short stacking energy: -344.999 Base-Backbone interact. energy: -2.646 local terms energy: -350.986401 where: bonds (distance) C4'-P energy: -80.036 bonds (distance) P-C4' energy: -60.729 flat angles C4'-P-C4' energy: -69.214 flat angles P-C4'-P energy: -57.035 tors. eta vs tors. theta energy: -83.973 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: 423 Temperature: 1.250000 Total energy: -1163.040552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.040552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.366711 (E_RNA) where: Base-Base interactions energy: -818.854 where: short stacking energy: -327.889 Base-Backbone interact. energy: -1.339 local terms energy: -344.173869 where: bonds (distance) C4'-P energy: -78.920 bonds (distance) P-C4' energy: -76.963 flat angles C4'-P-C4' energy: -69.512 flat angles P-C4'-P energy: -44.907 tors. eta vs tors. theta energy: -73.871 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: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1082.178153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.178153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.037565 (E_RNA) where: Base-Base interactions energy: -740.538 where: short stacking energy: -284.563 Base-Backbone interact. energy: -1.012 local terms energy: -353.487860 where: bonds (distance) C4'-P energy: -68.486 bonds (distance) P-C4' energy: -80.954 flat angles C4'-P-C4' energy: -88.673 flat angles P-C4'-P energy: -45.433 tors. eta vs tors. theta energy: -69.943 Dist. restrs. and SS energy: 12.859 (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: 423 Temperature: 1.350000 Total energy: -984.491381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.491381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.992603 (E_RNA) where: Base-Base interactions energy: -655.923 where: short stacking energy: -273.977 Base-Backbone interact. energy: -3.714 local terms energy: -344.355976 where: bonds (distance) C4'-P energy: -80.299 bonds (distance) P-C4' energy: -73.197 flat angles C4'-P-C4' energy: -78.310 flat angles P-C4'-P energy: -54.603 tors. eta vs tors. theta energy: -57.947 Dist. restrs. and SS energy: 19.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1623.375554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.375554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.196095 (E_RNA) where: Base-Base interactions energy: -1149.856 where: short stacking energy: -441.600 Base-Backbone interact. energy: -2.253 local terms energy: -473.087182 where: bonds (distance) C4'-P energy: -90.333 bonds (distance) P-C4' energy: -100.096 flat angles C4'-P-C4' energy: -93.078 flat angles P-C4'-P energy: -70.269 tors. eta vs tors. theta energy: -119.311 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1574.463088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.463088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.132566 (E_RNA) where: Base-Base interactions energy: -1113.193 where: short stacking energy: -431.292 Base-Backbone interact. energy: -0.635 local terms energy: -465.304925 where: bonds (distance) C4'-P energy: -88.368 bonds (distance) P-C4' energy: -86.800 flat angles C4'-P-C4' energy: -98.153 flat angles P-C4'-P energy: -64.569 tors. eta vs tors. theta energy: -127.414 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: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1534.907130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.907130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.894483 (E_RNA) where: Base-Base interactions energy: -1069.590 where: short stacking energy: -421.124 Base-Backbone interact. energy: -3.947 local terms energy: -462.357889 where: bonds (distance) C4'-P energy: -89.220 bonds (distance) P-C4' energy: -90.980 flat angles C4'-P-C4' energy: -104.703 flat angles P-C4'-P energy: -58.103 tors. eta vs tors. theta energy: -119.352 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1440.116955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.116955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.769376 (E_RNA) where: Base-Base interactions energy: -1007.363 where: short stacking energy: -407.944 Base-Backbone interact. energy: -1.678 local terms energy: -432.728287 where: bonds (distance) C4'-P energy: -91.680 bonds (distance) P-C4' energy: -77.603 flat angles C4'-P-C4' energy: -100.384 flat angles P-C4'-P energy: -52.549 tors. eta vs tors. theta energy: -110.512 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1376.020224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.020224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.109885 (E_RNA) where: Base-Base interactions energy: -932.566 where: short stacking energy: -370.742 Base-Backbone interact. energy: -3.092 local terms energy: -442.452024 where: bonds (distance) C4'-P energy: -90.150 bonds (distance) P-C4' energy: -88.869 flat angles C4'-P-C4' energy: -95.210 flat angles P-C4'-P energy: -73.472 tors. eta vs tors. theta energy: -94.751 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1307.748117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.748117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.419893 (E_RNA) where: Base-Base interactions energy: -919.457 where: short stacking energy: -368.320 Base-Backbone interact. energy: -1.674 local terms energy: -398.289760 where: bonds (distance) C4'-P energy: -76.833 bonds (distance) P-C4' energy: -88.744 flat angles C4'-P-C4' energy: -82.488 flat angles P-C4'-P energy: -51.364 tors. eta vs tors. theta energy: -98.860 Dist. restrs. and SS energy: 11.672 (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: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1264.330979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.330979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.305028 (E_RNA) where: Base-Base interactions energy: -896.812 where: short stacking energy: -358.241 Base-Backbone interact. energy: 0.176 local terms energy: -373.669504 where: bonds (distance) C4'-P energy: -77.621 bonds (distance) P-C4' energy: -74.995 flat angles C4'-P-C4' energy: -80.699 flat angles P-C4'-P energy: -52.166 tors. eta vs tors. theta energy: -88.187 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1165.317580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.317580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.354711 (E_RNA) where: Base-Base interactions energy: -810.546 where: short stacking energy: -326.772 Base-Backbone interact. energy: -2.254 local terms energy: -357.554146 where: bonds (distance) C4'-P energy: -74.330 bonds (distance) P-C4' energy: -68.389 flat angles C4'-P-C4' energy: -88.168 flat angles P-C4'-P energy: -51.737 tors. eta vs tors. theta energy: -74.930 Dist. restrs. and SS energy: 5.037 (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: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1046.129680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.129680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.575990 (E_RNA) where: Base-Base interactions energy: -707.646 where: short stacking energy: -276.814 Base-Backbone interact. energy: -0.398 local terms energy: -351.531844 where: bonds (distance) C4'-P energy: -78.144 bonds (distance) P-C4' energy: -69.855 flat angles C4'-P-C4' energy: -78.899 flat angles P-C4'-P energy: -57.418 tors. eta vs tors. theta energy: -67.216 Dist. restrs. and SS energy: 13.446 (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: 424 Temperature: 1.350000 Total energy: -957.599713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.599713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.455494 (E_RNA) where: Base-Base interactions energy: -632.987 where: short stacking energy: -252.066 Base-Backbone interact. energy: -0.207 local terms energy: -336.261498 where: bonds (distance) C4'-P energy: -85.657 bonds (distance) P-C4' energy: -74.708 flat angles C4'-P-C4' energy: -72.695 flat angles P-C4'-P energy: -51.116 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 11.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1611.361835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.361835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.573458 (E_RNA) where: Base-Base interactions energy: -1135.930 where: short stacking energy: -430.517 Base-Backbone interact. energy: -2.426 local terms energy: -474.216982 where: bonds (distance) C4'-P energy: -85.335 bonds (distance) P-C4' energy: -95.733 flat angles C4'-P-C4' energy: -105.294 flat angles P-C4'-P energy: -67.189 tors. eta vs tors. theta energy: -120.666 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1585.567377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.567377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.318174 (E_RNA) where: Base-Base interactions energy: -1113.561 where: short stacking energy: -441.811 Base-Backbone interact. energy: -1.301 local terms energy: -474.455806 where: bonds (distance) C4'-P energy: -89.465 bonds (distance) P-C4' energy: -93.904 flat angles C4'-P-C4' energy: -102.801 flat angles P-C4'-P energy: -53.940 tors. eta vs tors. theta energy: -134.345 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1545.028449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.028449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.135227 (E_RNA) where: Base-Base interactions energy: -1127.355 where: short stacking energy: -457.221 Base-Backbone interact. energy: -1.303 local terms energy: -422.476918 where: bonds (distance) C4'-P energy: -71.532 bonds (distance) P-C4' energy: -81.191 flat angles C4'-P-C4' energy: -96.381 flat angles P-C4'-P energy: -53.252 tors. eta vs tors. theta energy: -120.121 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1403.700109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.700109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.079034 (E_RNA) where: Base-Base interactions energy: -996.021 where: short stacking energy: -378.339 Base-Backbone interact. energy: 1.527 local terms energy: -411.584144 where: bonds (distance) C4'-P energy: -82.468 bonds (distance) P-C4' energy: -72.097 flat angles C4'-P-C4' energy: -96.889 flat angles P-C4'-P energy: -70.556 tors. eta vs tors. theta energy: -89.575 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1418.290879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.290879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.963984 (E_RNA) where: Base-Base interactions energy: -1010.075 where: short stacking energy: -375.965 Base-Backbone interact. energy: -1.919 local terms energy: -409.970314 where: bonds (distance) C4'-P energy: -72.669 bonds (distance) P-C4' energy: -82.320 flat angles C4'-P-C4' energy: -91.634 flat angles P-C4'-P energy: -63.925 tors. eta vs tors. theta energy: -99.422 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1364.004728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.004728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.963949 (E_RNA) where: Base-Base interactions energy: -972.403 where: short stacking energy: -401.109 Base-Backbone interact. energy: 0.782 local terms energy: -399.342872 where: bonds (distance) C4'-P energy: -61.982 bonds (distance) P-C4' energy: -70.638 flat angles C4'-P-C4' energy: -78.143 flat angles P-C4'-P energy: -70.521 tors. eta vs tors. theta energy: -118.059 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1254.567921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.567921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.541663 (E_RNA) where: Base-Base interactions energy: -867.327 where: short stacking energy: -349.857 Base-Backbone interact. energy: -1.038 local terms energy: -392.177476 where: bonds (distance) C4'-P energy: -66.457 bonds (distance) P-C4' energy: -93.801 flat angles C4'-P-C4' energy: -80.437 flat angles P-C4'-P energy: -59.740 tors. eta vs tors. theta energy: -91.743 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1150.479624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.479624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.506364 (E_RNA) where: Base-Base interactions energy: -789.886 where: short stacking energy: -296.468 Base-Backbone interact. energy: -0.744 local terms energy: -362.876106 where: bonds (distance) C4'-P energy: -71.464 bonds (distance) P-C4' energy: -89.499 flat angles C4'-P-C4' energy: -90.563 flat angles P-C4'-P energy: -44.714 tors. eta vs tors. theta energy: -66.635 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1047.135306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.135306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.128250 (E_RNA) where: Base-Base interactions energy: -718.242 where: short stacking energy: -283.346 Base-Backbone interact. energy: -1.270 local terms energy: -341.616801 where: bonds (distance) C4'-P energy: -77.818 bonds (distance) P-C4' energy: -62.200 flat angles C4'-P-C4' energy: -84.190 flat angles P-C4'-P energy: -53.923 tors. eta vs tors. theta energy: -63.486 Dist. restrs. and SS energy: 13.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -971.547564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.547564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.444966 (E_RNA) where: Base-Base interactions energy: -652.517 where: short stacking energy: -263.129 Base-Backbone interact. energy: -2.101 local terms energy: -326.827095 where: bonds (distance) C4'-P energy: -62.565 bonds (distance) P-C4' energy: -79.261 flat angles C4'-P-C4' energy: -83.323 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -56.076 Dist. restrs. and SS energy: 9.897 (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: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1596.219530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.219530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.170400 (E_RNA) where: Base-Base interactions energy: -1134.088 where: short stacking energy: -456.151 Base-Backbone interact. energy: -0.739 local terms energy: -462.343218 where: bonds (distance) C4'-P energy: -87.093 bonds (distance) P-C4' energy: -92.421 flat angles C4'-P-C4' energy: -88.889 flat angles P-C4'-P energy: -65.075 tors. eta vs tors. theta energy: -128.866 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1601.482562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.482562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.273274 (E_RNA) where: Base-Base interactions energy: -1154.156 where: short stacking energy: -427.092 Base-Backbone interact. energy: -1.561 local terms energy: -446.556393 where: bonds (distance) C4'-P energy: -88.896 bonds (distance) P-C4' energy: -77.349 flat angles C4'-P-C4' energy: -101.464 flat angles P-C4'-P energy: -63.833 tors. eta vs tors. theta energy: -115.015 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1538.672597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.672597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.504858 (E_RNA) where: Base-Base interactions energy: -1080.675 where: short stacking energy: -430.449 Base-Backbone interact. energy: -0.973 local terms energy: -460.856914 where: bonds (distance) C4'-P energy: -79.581 bonds (distance) P-C4' energy: -90.451 flat angles C4'-P-C4' energy: -104.101 flat angles P-C4'-P energy: -67.797 tors. eta vs tors. theta energy: -118.927 Dist. restrs. and SS energy: 3.832 (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: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1430.248801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.248801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.916575 (E_RNA) where: Base-Base interactions energy: -1019.671 where: short stacking energy: -392.686 Base-Backbone interact. energy: -0.555 local terms energy: -410.690142 where: bonds (distance) C4'-P energy: -75.794 bonds (distance) P-C4' energy: -85.736 flat angles C4'-P-C4' energy: -93.740 flat angles P-C4'-P energy: -60.774 tors. eta vs tors. theta energy: -94.646 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1390.182158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.182158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.233331 (E_RNA) where: Base-Base interactions energy: -983.282 where: short stacking energy: -376.879 Base-Backbone interact. energy: 4.715 local terms energy: -414.665978 where: bonds (distance) C4'-P energy: -77.455 bonds (distance) P-C4' energy: -88.607 flat angles C4'-P-C4' energy: -94.108 flat angles P-C4'-P energy: -51.306 tors. eta vs tors. theta energy: -103.190 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1331.188559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.188559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.922392 (E_RNA) where: Base-Base interactions energy: -942.218 where: short stacking energy: -368.262 Base-Backbone interact. energy: -0.337 local terms energy: -396.368193 where: bonds (distance) C4'-P energy: -80.324 bonds (distance) P-C4' energy: -84.817 flat angles C4'-P-C4' energy: -92.451 flat angles P-C4'-P energy: -49.102 tors. eta vs tors. theta energy: -89.674 Dist. restrs. and SS energy: 7.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1247.730028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.730028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.602813 (E_RNA) where: Base-Base interactions energy: -884.355 where: short stacking energy: -345.840 Base-Backbone interact. energy: -1.167 local terms energy: -368.081211 where: bonds (distance) C4'-P energy: -77.740 bonds (distance) P-C4' energy: -78.740 flat angles C4'-P-C4' energy: -78.802 flat angles P-C4'-P energy: -48.749 tors. eta vs tors. theta energy: -84.050 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: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1179.030093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.030093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.204271 (E_RNA) where: Base-Base interactions energy: -862.236 where: short stacking energy: -344.400 Base-Backbone interact. energy: -1.592 local terms energy: -316.376033 where: bonds (distance) C4'-P energy: -56.346 bonds (distance) P-C4' energy: -73.327 flat angles C4'-P-C4' energy: -75.144 flat angles P-C4'-P energy: -44.693 tors. eta vs tors. theta energy: -66.865 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1016.593315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.593315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.392566 (E_RNA) where: Base-Base interactions energy: -679.355 where: short stacking energy: -280.502 Base-Backbone interact. energy: -0.571 local terms energy: -353.467167 where: bonds (distance) C4'-P energy: -79.732 bonds (distance) P-C4' energy: -82.078 flat angles C4'-P-C4' energy: -82.557 flat angles P-C4'-P energy: -55.590 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: 16.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -993.360891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.360891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.964140 (E_RNA) where: Base-Base interactions energy: -679.313 where: short stacking energy: -258.887 Base-Backbone interact. energy: -4.326 local terms energy: -319.325105 where: bonds (distance) C4'-P energy: -64.766 bonds (distance) P-C4' energy: -80.112 flat angles C4'-P-C4' energy: -65.803 flat angles P-C4'-P energy: -51.984 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: 9.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1628.512348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.512348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.084415 (E_RNA) where: Base-Base interactions energy: -1125.710 where: short stacking energy: -454.932 Base-Backbone interact. energy: -2.770 local terms energy: -500.603836 where: bonds (distance) C4'-P energy: -98.195 bonds (distance) P-C4' energy: -92.437 flat angles C4'-P-C4' energy: -113.870 flat angles P-C4'-P energy: -68.042 tors. eta vs tors. theta energy: -128.060 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1587.574936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.574936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.204569 (E_RNA) where: Base-Base interactions energy: -1136.691 where: short stacking energy: -418.217 Base-Backbone interact. energy: -1.736 local terms energy: -450.777422 where: bonds (distance) C4'-P energy: -80.690 bonds (distance) P-C4' energy: -90.216 flat angles C4'-P-C4' energy: -103.680 flat angles P-C4'-P energy: -69.233 tors. eta vs tors. theta energy: -106.958 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1566.688613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.688613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.654219 (E_RNA) where: Base-Base interactions energy: -1084.741 where: short stacking energy: -425.554 Base-Backbone interact. energy: -2.580 local terms energy: -483.333723 where: bonds (distance) C4'-P energy: -96.590 bonds (distance) P-C4' energy: -97.291 flat angles C4'-P-C4' energy: -95.993 flat angles P-C4'-P energy: -71.415 tors. eta vs tors. theta energy: -122.045 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1453.666862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.666862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.622591 (E_RNA) where: Base-Base interactions energy: -1022.052 where: short stacking energy: -414.099 Base-Backbone interact. energy: 0.952 local terms energy: -433.522703 where: bonds (distance) C4'-P energy: -91.089 bonds (distance) P-C4' energy: -79.369 flat angles C4'-P-C4' energy: -101.414 flat angles P-C4'-P energy: -58.400 tors. eta vs tors. theta energy: -103.250 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1398.424289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.424289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.582305 (E_RNA) where: Base-Base interactions energy: -992.366 where: short stacking energy: -375.974 Base-Backbone interact. energy: -3.925 local terms energy: -403.291884 where: bonds (distance) C4'-P energy: -90.159 bonds (distance) P-C4' energy: -70.613 flat angles C4'-P-C4' energy: -81.616 flat angles P-C4'-P energy: -57.710 tors. eta vs tors. theta energy: -103.194 Dist. restrs. and SS energy: 1.158 (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: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1294.787895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.787895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.927653 (E_RNA) where: Base-Base interactions energy: -901.106 where: short stacking energy: -351.772 Base-Backbone interact. energy: -2.226 local terms energy: -396.595493 where: bonds (distance) C4'-P energy: -76.301 bonds (distance) P-C4' energy: -87.576 flat angles C4'-P-C4' energy: -91.908 flat angles P-C4'-P energy: -54.058 tors. eta vs tors. theta energy: -86.753 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1311.343741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.343741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.499529 (E_RNA) where: Base-Base interactions energy: -923.173 where: short stacking energy: -346.184 Base-Backbone interact. energy: 1.448 local terms energy: -396.774048 where: bonds (distance) C4'-P energy: -77.250 bonds (distance) P-C4' energy: -76.670 flat angles C4'-P-C4' energy: -92.760 flat angles P-C4'-P energy: -56.372 tors. eta vs tors. theta energy: -93.722 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1138.679424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.679424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.230533 (E_RNA) where: Base-Base interactions energy: -793.132 where: short stacking energy: -293.826 Base-Backbone interact. energy: -1.394 local terms energy: -345.704746 where: bonds (distance) C4'-P energy: -77.569 bonds (distance) P-C4' energy: -86.791 flat angles C4'-P-C4' energy: -78.903 flat angles P-C4'-P energy: -46.047 tors. eta vs tors. theta energy: -56.394 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: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1008.533630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.533630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.021698 (E_RNA) where: Base-Base interactions energy: -683.877 where: short stacking energy: -280.992 Base-Backbone interact. energy: -0.625 local terms energy: -335.519667 where: bonds (distance) C4'-P energy: -82.816 bonds (distance) P-C4' energy: -73.605 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -51.269 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: 11.488 (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: 427 Temperature: 1.350000 Total energy: -929.509887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.509887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.438182 (E_RNA) where: Base-Base interactions energy: -652.347 where: short stacking energy: -262.430 Base-Backbone interact. energy: -0.346 local terms energy: -291.745418 where: bonds (distance) C4'-P energy: -75.934 bonds (distance) P-C4' energy: -69.480 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 14.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1621.398971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.398971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.716111 (E_RNA) where: Base-Base interactions energy: -1144.337 where: short stacking energy: -460.139 Base-Backbone interact. energy: 0.416 local terms energy: -477.795712 where: bonds (distance) C4'-P energy: -92.896 bonds (distance) P-C4' energy: -82.856 flat angles C4'-P-C4' energy: -107.220 flat angles P-C4'-P energy: -67.463 tors. eta vs tors. theta energy: -127.361 Dist. restrs. and SS energy: 0.317 (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: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1597.822873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.822873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.839752 (E_RNA) where: Base-Base interactions energy: -1160.201 where: short stacking energy: -417.739 Base-Backbone interact. energy: -1.954 local terms energy: -437.684360 where: bonds (distance) C4'-P energy: -78.591 bonds (distance) P-C4' energy: -79.873 flat angles C4'-P-C4' energy: -97.358 flat angles P-C4'-P energy: -67.704 tors. eta vs tors. theta energy: -114.158 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1533.318614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.318614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.975008 (E_RNA) where: Base-Base interactions energy: -1091.301 where: short stacking energy: -419.394 Base-Backbone interact. energy: -2.099 local terms energy: -443.575076 where: bonds (distance) C4'-P energy: -81.152 bonds (distance) P-C4' energy: -82.983 flat angles C4'-P-C4' energy: -103.421 flat angles P-C4'-P energy: -56.680 tors. eta vs tors. theta energy: -119.339 Dist. restrs. and SS energy: 3.656 (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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1440.406597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.406597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.160459 (E_RNA) where: Base-Base interactions energy: -1028.093 where: short stacking energy: -397.580 Base-Backbone interact. energy: -2.856 local terms energy: -410.211215 where: bonds (distance) C4'-P energy: -86.386 bonds (distance) P-C4' energy: -72.806 flat angles C4'-P-C4' energy: -91.606 flat angles P-C4'-P energy: -64.532 tors. eta vs tors. theta energy: -94.881 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1338.372898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.372898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.584671 (E_RNA) where: Base-Base interactions energy: -935.851 where: short stacking energy: -367.625 Base-Backbone interact. energy: -0.475 local terms energy: -406.259104 where: bonds (distance) C4'-P energy: -90.630 bonds (distance) P-C4' energy: -77.229 flat angles C4'-P-C4' energy: -89.922 flat angles P-C4'-P energy: -58.443 tors. eta vs tors. theta energy: -90.036 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: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1369.273751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.273751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.420547 (E_RNA) where: Base-Base interactions energy: -941.190 where: short stacking energy: -373.479 Base-Backbone interact. energy: -3.329 local terms energy: -427.901686 where: bonds (distance) C4'-P energy: -82.599 bonds (distance) P-C4' energy: -85.750 flat angles C4'-P-C4' energy: -96.787 flat angles P-C4'-P energy: -56.614 tors. eta vs tors. theta energy: -106.152 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1283.909718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.909718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.145952 (E_RNA) where: Base-Base interactions energy: -902.361 where: short stacking energy: -355.134 Base-Backbone interact. energy: -2.387 local terms energy: -389.397400 where: bonds (distance) C4'-P energy: -73.047 bonds (distance) P-C4' energy: -85.361 flat angles C4'-P-C4' energy: -90.860 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -98.550 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: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1132.278142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.278142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.380107 (E_RNA) where: Base-Base interactions energy: -782.511 where: short stacking energy: -311.443 Base-Backbone interact. energy: 4.160 local terms energy: -356.029539 where: bonds (distance) C4'-P energy: -85.685 bonds (distance) P-C4' energy: -85.176 flat angles C4'-P-C4' energy: -77.476 flat angles P-C4'-P energy: -42.190 tors. eta vs tors. theta energy: -65.504 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1007.195513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.195513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.297660 (E_RNA) where: Base-Base interactions energy: -686.320 where: short stacking energy: -252.798 Base-Backbone interact. energy: 0.795 local terms energy: -341.771982 where: bonds (distance) C4'-P energy: -64.863 bonds (distance) P-C4' energy: -82.742 flat angles C4'-P-C4' energy: -87.516 flat angles P-C4'-P energy: -51.972 tors. eta vs tors. theta energy: -54.680 Dist. restrs. and SS energy: 20.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -901.866244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.866244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.933739 (E_RNA) where: Base-Base interactions energy: -628.955 where: short stacking energy: -246.880 Base-Backbone interact. energy: 8.807 local terms energy: -304.784846 where: bonds (distance) C4'-P energy: -58.259 bonds (distance) P-C4' energy: -71.715 flat angles C4'-P-C4' energy: -65.622 flat angles P-C4'-P energy: -51.880 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: 23.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1630.940013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.940013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.075765 (E_RNA) where: Base-Base interactions energy: -1145.886 where: short stacking energy: -456.402 Base-Backbone interact. energy: -1.962 local terms energy: -484.227907 where: bonds (distance) C4'-P energy: -78.338 bonds (distance) P-C4' energy: -103.535 flat angles C4'-P-C4' energy: -98.848 flat angles P-C4'-P energy: -68.999 tors. eta vs tors. theta energy: -134.508 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: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1599.910991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.910991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.890968 (E_RNA) where: Base-Base interactions energy: -1136.193 where: short stacking energy: -436.880 Base-Backbone interact. energy: -3.780 local terms energy: -460.918776 where: bonds (distance) C4'-P energy: -90.435 bonds (distance) P-C4' energy: -85.766 flat angles C4'-P-C4' energy: -107.520 flat angles P-C4'-P energy: -60.548 tors. eta vs tors. theta energy: -116.650 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1541.676845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.676845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.811254 (E_RNA) where: Base-Base interactions energy: -1085.631 where: short stacking energy: -412.261 Base-Backbone interact. energy: 1.056 local terms energy: -460.235881 where: bonds (distance) C4'-P energy: -90.071 bonds (distance) P-C4' energy: -85.480 flat angles C4'-P-C4' energy: -108.685 flat angles P-C4'-P energy: -55.816 tors. eta vs tors. theta energy: -120.185 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1441.521894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.521894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.514403 (E_RNA) where: Base-Base interactions energy: -1015.533 where: short stacking energy: -404.024 Base-Backbone interact. energy: -0.658 local terms energy: -426.323155 where: bonds (distance) C4'-P energy: -82.442 bonds (distance) P-C4' energy: -88.781 flat angles C4'-P-C4' energy: -89.385 flat angles P-C4'-P energy: -72.805 tors. eta vs tors. theta energy: -92.911 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1319.772633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.772633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.818221 (E_RNA) where: Base-Base interactions energy: -933.753 where: short stacking energy: -362.599 Base-Backbone interact. energy: -2.175 local terms energy: -386.889895 where: bonds (distance) C4'-P energy: -71.955 bonds (distance) P-C4' energy: -87.420 flat angles C4'-P-C4' energy: -88.195 flat angles P-C4'-P energy: -47.358 tors. eta vs tors. theta energy: -91.962 Dist. restrs. and SS energy: 3.046 (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: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1308.028514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.028514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.903265 (E_RNA) where: Base-Base interactions energy: -899.024 where: short stacking energy: -349.622 Base-Backbone interact. energy: 1.100 local terms energy: -419.979464 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -80.913 flat angles C4'-P-C4' energy: -97.428 flat angles P-C4'-P energy: -74.613 tors. eta vs tors. theta energy: -98.763 Dist. restrs. and SS energy: 9.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1302.643886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.643886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.539166 (E_RNA) where: Base-Base interactions energy: -916.154 where: short stacking energy: -359.069 Base-Backbone interact. energy: -0.034 local terms energy: -388.351304 where: bonds (distance) C4'-P energy: -67.883 bonds (distance) P-C4' energy: -82.371 flat angles C4'-P-C4' energy: -81.452 flat angles P-C4'-P energy: -55.120 tors. eta vs tors. theta energy: -101.524 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1134.548090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.548090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.071462 (E_RNA) where: Base-Base interactions energy: -793.679 where: short stacking energy: -317.192 Base-Backbone interact. energy: 3.271 local terms energy: -345.663562 where: bonds (distance) C4'-P energy: -84.218 bonds (distance) P-C4' energy: -73.578 flat angles C4'-P-C4' energy: -81.200 flat angles P-C4'-P energy: -44.138 tors. eta vs tors. theta energy: -62.531 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: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1017.519115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.519115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.403211 (E_RNA) where: Base-Base interactions energy: -693.605 where: short stacking energy: -276.619 Base-Backbone interact. energy: -1.682 local terms energy: -337.116742 where: bonds (distance) C4'-P energy: -67.797 bonds (distance) P-C4' energy: -77.313 flat angles C4'-P-C4' energy: -76.223 flat angles P-C4'-P energy: -46.758 tors. eta vs tors. theta energy: -69.025 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: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -929.511691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.511691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.185284 (E_RNA) where: Base-Base interactions energy: -639.169 where: short stacking energy: -266.664 Base-Backbone interact. energy: -4.134 local terms energy: -305.881400 where: bonds (distance) C4'-P energy: -59.024 bonds (distance) P-C4' energy: -77.617 flat angles C4'-P-C4' energy: -71.739 flat angles P-C4'-P energy: -49.525 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 19.674 (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: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1628.464742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.464742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.774053 (E_RNA) where: Base-Base interactions energy: -1163.818 where: short stacking energy: -445.147 Base-Backbone interact. energy: -2.324 local terms energy: -463.631987 where: bonds (distance) C4'-P energy: -91.981 bonds (distance) P-C4' energy: -102.086 flat angles C4'-P-C4' energy: -92.325 flat angles P-C4'-P energy: -60.109 tors. eta vs tors. theta energy: -117.131 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1597.596427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.596427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.477002 (E_RNA) where: Base-Base interactions energy: -1121.482 where: short stacking energy: -447.143 Base-Backbone interact. energy: -1.269 local terms energy: -475.726126 where: bonds (distance) C4'-P energy: -91.527 bonds (distance) P-C4' energy: -99.818 flat angles C4'-P-C4' energy: -94.096 flat angles P-C4'-P energy: -57.868 tors. eta vs tors. theta energy: -132.418 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1528.396196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.396196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.605201 (E_RNA) where: Base-Base interactions energy: -1086.221 where: short stacking energy: -414.177 Base-Backbone interact. energy: 0.489 local terms energy: -446.873148 where: bonds (distance) C4'-P energy: -82.770 bonds (distance) P-C4' energy: -89.657 flat angles C4'-P-C4' energy: -90.574 flat angles P-C4'-P energy: -62.870 tors. eta vs tors. theta energy: -121.002 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1428.675772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.675772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.731788 (E_RNA) where: Base-Base interactions energy: -996.480 where: short stacking energy: -393.349 Base-Backbone interact. energy: -0.838 local terms energy: -432.413856 where: bonds (distance) C4'-P energy: -84.118 bonds (distance) P-C4' energy: -85.208 flat angles C4'-P-C4' energy: -99.342 flat angles P-C4'-P energy: -58.463 tors. eta vs tors. theta energy: -105.283 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1324.424728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.424728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.838215 (E_RNA) where: Base-Base interactions energy: -897.960 where: short stacking energy: -348.666 Base-Backbone interact. energy: 1.204 local terms energy: -431.081898 where: bonds (distance) C4'-P energy: -84.195 bonds (distance) P-C4' energy: -92.632 flat angles C4'-P-C4' energy: -92.731 flat angles P-C4'-P energy: -64.482 tors. eta vs tors. theta energy: -97.042 Dist. restrs. and SS energy: 3.413 (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: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1288.112586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.112586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.876802 (E_RNA) where: Base-Base interactions energy: -921.768 where: short stacking energy: -358.425 Base-Backbone interact. energy: 1.598 local terms energy: -375.706922 where: bonds (distance) C4'-P energy: -77.310 bonds (distance) P-C4' energy: -73.420 flat angles C4'-P-C4' energy: -83.771 flat angles P-C4'-P energy: -46.513 tors. eta vs tors. theta energy: -94.694 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: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1332.418868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.418868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.994650 (E_RNA) where: Base-Base interactions energy: -946.602 where: short stacking energy: -360.857 Base-Backbone interact. energy: 2.618 local terms energy: -390.010870 where: bonds (distance) C4'-P energy: -71.872 bonds (distance) P-C4' energy: -78.683 flat angles C4'-P-C4' energy: -84.546 flat angles P-C4'-P energy: -58.830 tors. eta vs tors. theta energy: -96.080 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1144.870993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.870993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.052051 (E_RNA) where: Base-Base interactions energy: -777.328 where: short stacking energy: -317.487 Base-Backbone interact. energy: -0.657 local terms energy: -369.067366 where: bonds (distance) C4'-P energy: -75.629 bonds (distance) P-C4' energy: -83.447 flat angles C4'-P-C4' energy: -81.493 flat angles P-C4'-P energy: -55.903 tors. eta vs tors. theta energy: -72.595 Dist. restrs. and SS energy: 2.181 (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: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1089.605228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.605228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.928927 (E_RNA) where: Base-Base interactions energy: -741.240 where: short stacking energy: -288.467 Base-Backbone interact. energy: -6.039 local terms energy: -358.649849 where: bonds (distance) C4'-P energy: -76.910 bonds (distance) P-C4' energy: -81.560 flat angles C4'-P-C4' energy: -81.425 flat angles P-C4'-P energy: -54.423 tors. eta vs tors. theta energy: -64.332 Dist. restrs. and SS energy: 16.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -941.252034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.252034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.898986 (E_RNA) where: Base-Base interactions energy: -648.822 where: short stacking energy: -249.885 Base-Backbone interact. energy: -1.366 local terms energy: -302.711020 where: bonds (distance) C4'-P energy: -67.175 bonds (distance) P-C4' energy: -81.885 flat angles C4'-P-C4' energy: -65.252 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 11.647 (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: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1625.942765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.942765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.185633 (E_RNA) where: Base-Base interactions energy: -1148.241 where: short stacking energy: -448.583 Base-Backbone interact. energy: 0.644 local terms energy: -479.588485 where: bonds (distance) C4'-P energy: -98.041 bonds (distance) P-C4' energy: -94.697 flat angles C4'-P-C4' energy: -103.559 flat angles P-C4'-P energy: -66.630 tors. eta vs tors. theta energy: -116.661 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: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1618.058436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.058436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.733941 (E_RNA) where: Base-Base interactions energy: -1135.828 where: short stacking energy: -457.849 Base-Backbone interact. energy: -2.554 local terms energy: -480.352043 where: bonds (distance) C4'-P energy: -94.886 bonds (distance) P-C4' energy: -97.361 flat angles C4'-P-C4' energy: -103.768 flat angles P-C4'-P energy: -59.902 tors. eta vs tors. theta energy: -124.435 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1549.855828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.855828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.380431 (E_RNA) where: Base-Base interactions energy: -1067.875 where: short stacking energy: -432.409 Base-Backbone interact. energy: -0.257 local terms energy: -486.249226 where: bonds (distance) C4'-P energy: -87.265 bonds (distance) P-C4' energy: -98.207 flat angles C4'-P-C4' energy: -92.896 flat angles P-C4'-P energy: -72.613 tors. eta vs tors. theta energy: -135.268 Dist. restrs. and SS energy: 4.525 (S_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: 431 Temperature: 1.050000 Total energy: -1400.089961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.089961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.830060 (E_RNA) where: Base-Base interactions energy: -968.748 where: short stacking energy: -376.087 Base-Backbone interact. energy: 1.447 local terms energy: -434.528762 where: bonds (distance) C4'-P energy: -91.204 bonds (distance) P-C4' energy: -91.352 flat angles C4'-P-C4' energy: -104.387 flat angles P-C4'-P energy: -56.676 tors. eta vs tors. theta energy: -90.910 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1367.608382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.608382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.731837 (E_RNA) where: Base-Base interactions energy: -938.944 where: short stacking energy: -376.729 Base-Backbone interact. energy: -5.046 local terms energy: -427.742137 where: bonds (distance) C4'-P energy: -83.584 bonds (distance) P-C4' energy: -91.398 flat angles C4'-P-C4' energy: -102.535 flat angles P-C4'-P energy: -57.576 tors. eta vs tors. theta energy: -92.650 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1274.637326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.637326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.876964 (E_RNA) where: Base-Base interactions energy: -877.736 where: short stacking energy: -360.605 Base-Backbone interact. energy: 2.920 local terms energy: -407.060907 where: bonds (distance) C4'-P energy: -82.657 bonds (distance) P-C4' energy: -77.978 flat angles C4'-P-C4' energy: -95.623 flat angles P-C4'-P energy: -51.322 tors. eta vs tors. theta energy: -99.481 Dist. restrs. and SS energy: 7.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1294.307336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.307336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.448175 (E_RNA) where: Base-Base interactions energy: -918.830 where: short stacking energy: -356.551 Base-Backbone interact. energy: -1.487 local terms energy: -377.131167 where: bonds (distance) C4'-P energy: -77.240 bonds (distance) P-C4' energy: -79.022 flat angles C4'-P-C4' energy: -91.104 flat angles P-C4'-P energy: -45.720 tors. eta vs tors. theta energy: -84.046 Dist. restrs. and SS energy: 3.141 (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: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1198.101083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.101083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.751641 (E_RNA) where: Base-Base interactions energy: -865.571 where: short stacking energy: -340.704 Base-Backbone interact. energy: -0.139 local terms energy: -334.041325 where: bonds (distance) C4'-P energy: -66.822 bonds (distance) P-C4' energy: -70.219 flat angles C4'-P-C4' energy: -77.127 flat angles P-C4'-P energy: -51.640 tors. eta vs tors. theta energy: -68.234 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: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1080.841294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.841294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.455209 (E_RNA) where: Base-Base interactions energy: -732.948 where: short stacking energy: -295.856 Base-Backbone interact. energy: 0.281 local terms energy: -360.788178 where: bonds (distance) C4'-P energy: -71.004 bonds (distance) P-C4' energy: -86.242 flat angles C4'-P-C4' energy: -83.135 flat angles P-C4'-P energy: -51.465 tors. eta vs tors. theta energy: -68.944 Dist. restrs. and SS energy: 12.614 (S_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: 431 Temperature: 1.350000 Total energy: -948.600777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.600777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.169709 (E_RNA) where: Base-Base interactions energy: -651.666 where: short stacking energy: -269.622 Base-Backbone interact. energy: -2.658 local terms energy: -308.845640 where: bonds (distance) C4'-P energy: -59.023 bonds (distance) P-C4' energy: -75.404 flat angles C4'-P-C4' energy: -76.023 flat angles P-C4'-P energy: -58.838 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 14.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1633.335893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.335893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.450085 (E_RNA) where: Base-Base interactions energy: -1141.233 where: short stacking energy: -446.593 Base-Backbone interact. energy: -6.350 local terms energy: -486.867378 where: bonds (distance) C4'-P energy: -95.351 bonds (distance) P-C4' energy: -90.925 flat angles C4'-P-C4' energy: -106.304 flat angles P-C4'-P energy: -76.958 tors. eta vs tors. theta energy: -117.330 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1598.998754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.998754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.372251 (E_RNA) where: Base-Base interactions energy: -1108.790 where: short stacking energy: -445.688 Base-Backbone interact. energy: 3.227 local terms energy: -493.810135 where: bonds (distance) C4'-P energy: -89.306 bonds (distance) P-C4' energy: -107.332 flat angles C4'-P-C4' energy: -99.769 flat angles P-C4'-P energy: -64.185 tors. eta vs tors. theta energy: -133.219 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1561.955482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.955482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.199957 (E_RNA) where: Base-Base interactions energy: -1083.909 where: short stacking energy: -443.448 Base-Backbone interact. energy: -2.000 local terms energy: -478.290746 where: bonds (distance) C4'-P energy: -95.562 bonds (distance) P-C4' energy: -90.449 flat angles C4'-P-C4' energy: -108.153 flat angles P-C4'-P energy: -64.738 tors. eta vs tors. theta energy: -119.390 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1402.778680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.778680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.732362 (E_RNA) where: Base-Base interactions energy: -978.339 where: short stacking energy: -373.511 Base-Backbone interact. energy: -1.714 local terms energy: -423.679248 where: bonds (distance) C4'-P energy: -91.219 bonds (distance) P-C4' energy: -78.507 flat angles C4'-P-C4' energy: -91.802 flat angles P-C4'-P energy: -53.516 tors. eta vs tors. theta energy: -108.635 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1400.435118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.435118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.473754 (E_RNA) where: Base-Base interactions energy: -974.726 where: short stacking energy: -384.856 Base-Backbone interact. energy: 2.023 local terms energy: -428.770980 where: bonds (distance) C4'-P energy: -89.078 bonds (distance) P-C4' energy: -97.718 flat angles C4'-P-C4' energy: -91.855 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -99.588 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1276.237577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.237577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.473402 (E_RNA) where: Base-Base interactions energy: -885.278 where: short stacking energy: -354.122 Base-Backbone interact. energy: -2.388 local terms energy: -394.807503 where: bonds (distance) C4'-P energy: -66.957 bonds (distance) P-C4' energy: -101.170 flat angles C4'-P-C4' energy: -93.278 flat angles P-C4'-P energy: -46.103 tors. eta vs tors. theta energy: -87.299 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1297.319323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.319323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.852408 (E_RNA) where: Base-Base interactions energy: -904.219 where: short stacking energy: -347.853 Base-Backbone interact. energy: -1.353 local terms energy: -396.280254 where: bonds (distance) C4'-P energy: -78.957 bonds (distance) P-C4' energy: -82.192 flat angles C4'-P-C4' energy: -85.038 flat angles P-C4'-P energy: -60.955 tors. eta vs tors. theta energy: -89.138 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: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1211.903485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.903485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.326017 (E_RNA) where: Base-Base interactions energy: -871.317 where: short stacking energy: -331.984 Base-Backbone interact. energy: -1.685 local terms energy: -341.324241 where: bonds (distance) C4'-P energy: -71.777 bonds (distance) P-C4' energy: -64.298 flat angles C4'-P-C4' energy: -83.863 flat angles P-C4'-P energy: -47.345 tors. eta vs tors. theta energy: -74.041 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1076.777244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.777244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.752997 (E_RNA) where: Base-Base interactions energy: -753.988 where: short stacking energy: -321.890 Base-Backbone interact. energy: -3.663 local terms energy: -333.102276 where: bonds (distance) C4'-P energy: -74.755 bonds (distance) P-C4' energy: -61.864 flat angles C4'-P-C4' energy: -69.052 flat angles P-C4'-P energy: -52.670 tors. eta vs tors. theta energy: -74.762 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: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -940.403075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.403075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.113428 (E_RNA) where: Base-Base interactions energy: -624.108 where: short stacking energy: -254.854 Base-Backbone interact. energy: 0.893 local terms energy: -329.898541 where: bonds (distance) C4'-P energy: -72.971 bonds (distance) P-C4' energy: -83.677 flat angles C4'-P-C4' energy: -84.618 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 12.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1628.841621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.841621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.385514 (E_RNA) where: Base-Base interactions energy: -1165.198 where: short stacking energy: -437.575 Base-Backbone interact. energy: -0.997 local terms energy: -464.190294 where: bonds (distance) C4'-P energy: -95.547 bonds (distance) P-C4' energy: -84.947 flat angles C4'-P-C4' energy: -110.853 flat angles P-C4'-P energy: -55.309 tors. eta vs tors. theta energy: -117.534 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: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1604.951105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.951105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.621351 (E_RNA) where: Base-Base interactions energy: -1145.631 where: short stacking energy: -461.519 Base-Backbone interact. energy: -1.399 local terms energy: -458.591354 where: bonds (distance) C4'-P energy: -83.088 bonds (distance) P-C4' energy: -92.731 flat angles C4'-P-C4' energy: -94.234 flat angles P-C4'-P energy: -54.196 tors. eta vs tors. theta energy: -134.342 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1543.180312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.180312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.124848 (E_RNA) where: Base-Base interactions energy: -1080.890 where: short stacking energy: -439.312 Base-Backbone interact. energy: 3.415 local terms energy: -468.649982 where: bonds (distance) C4'-P energy: -86.171 bonds (distance) P-C4' energy: -94.420 flat angles C4'-P-C4' energy: -101.316 flat angles P-C4'-P energy: -57.625 tors. eta vs tors. theta energy: -129.117 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1448.063026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.063026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.802695 (E_RNA) where: Base-Base interactions energy: -1010.479 where: short stacking energy: -397.156 Base-Backbone interact. energy: 0.442 local terms energy: -438.765753 where: bonds (distance) C4'-P energy: -81.183 bonds (distance) P-C4' energy: -103.439 flat angles C4'-P-C4' energy: -96.873 flat angles P-C4'-P energy: -65.065 tors. eta vs tors. theta energy: -92.205 Dist. restrs. and SS energy: 0.740 (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: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1382.754262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.754262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.131509 (E_RNA) where: Base-Base interactions energy: -949.325 where: short stacking energy: -371.153 Base-Backbone interact. energy: -0.668 local terms energy: -434.138651 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -90.206 flat angles C4'-P-C4' energy: -101.315 flat angles P-C4'-P energy: -59.673 tors. eta vs tors. theta energy: -96.475 Dist. restrs. and SS energy: 1.377 (S_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: 433 Temperature: 1.150000 Total energy: -1309.182851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.182851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.986064 (E_RNA) where: Base-Base interactions energy: -907.105 where: short stacking energy: -382.075 Base-Backbone interact. energy: -2.589 local terms energy: -404.291928 where: bonds (distance) C4'-P energy: -84.339 bonds (distance) P-C4' energy: -82.387 flat angles C4'-P-C4' energy: -90.724 flat angles P-C4'-P energy: -49.846 tors. eta vs tors. theta energy: -96.996 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1258.785940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.785940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.272453 (E_RNA) where: Base-Base interactions energy: -872.515 where: short stacking energy: -334.965 Base-Backbone interact. energy: 0.382 local terms energy: -390.139490 where: bonds (distance) C4'-P energy: -64.033 bonds (distance) P-C4' energy: -101.431 flat angles C4'-P-C4' energy: -87.607 flat angles P-C4'-P energy: -57.055 tors. eta vs tors. theta energy: -80.013 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1187.523482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.523482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.296852 (E_RNA) where: Base-Base interactions energy: -823.436 where: short stacking energy: -308.565 Base-Backbone interact. energy: -1.927 local terms energy: -363.933912 where: bonds (distance) C4'-P energy: -82.574 bonds (distance) P-C4' energy: -77.347 flat angles C4'-P-C4' energy: -86.568 flat angles P-C4'-P energy: -55.146 tors. eta vs tors. theta energy: -62.299 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1111.463643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.463643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.580920 (E_RNA) where: Base-Base interactions energy: -784.432 where: short stacking energy: -301.898 Base-Backbone interact. energy: 0.896 local terms energy: -335.045430 where: bonds (distance) C4'-P energy: -58.411 bonds (distance) P-C4' energy: -77.975 flat angles C4'-P-C4' energy: -83.148 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -77.865 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -944.536521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.536521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.282321 (E_RNA) where: Base-Base interactions energy: -671.781 where: short stacking energy: -275.999 Base-Backbone interact. energy: 2.423 local terms energy: -287.924163 where: bonds (distance) C4'-P energy: -66.630 bonds (distance) P-C4' energy: -72.969 flat angles C4'-P-C4' energy: -77.305 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -46.651 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: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1637.749329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.749329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.758773 (E_RNA) where: Base-Base interactions energy: -1167.114 where: short stacking energy: -436.286 Base-Backbone interact. energy: -0.653 local terms energy: -471.992232 where: bonds (distance) C4'-P energy: -94.010 bonds (distance) P-C4' energy: -94.050 flat angles C4'-P-C4' energy: -100.810 flat angles P-C4'-P energy: -57.450 tors. eta vs tors. theta energy: -125.673 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1596.574219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.574219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.177042 (E_RNA) where: Base-Base interactions energy: -1134.967 where: short stacking energy: -431.456 Base-Backbone interact. energy: -2.924 local terms energy: -459.286336 where: bonds (distance) C4'-P energy: -89.315 bonds (distance) P-C4' energy: -76.662 flat angles C4'-P-C4' energy: -100.503 flat angles P-C4'-P energy: -60.266 tors. eta vs tors. theta energy: -132.540 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1528.336955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.336955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.007518 (E_RNA) where: Base-Base interactions energy: -1065.821 where: short stacking energy: -426.838 Base-Backbone interact. energy: -1.345 local terms energy: -464.841667 where: bonds (distance) C4'-P energy: -86.889 bonds (distance) P-C4' energy: -88.785 flat angles C4'-P-C4' energy: -99.655 flat angles P-C4'-P energy: -72.795 tors. eta vs tors. theta energy: -116.718 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: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1464.625871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.625871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.869954 (E_RNA) where: Base-Base interactions energy: -1041.453 where: short stacking energy: -404.762 Base-Backbone interact. energy: 2.194 local terms energy: -426.610934 where: bonds (distance) C4'-P energy: -78.927 bonds (distance) P-C4' energy: -87.246 flat angles C4'-P-C4' energy: -103.644 flat angles P-C4'-P energy: -54.550 tors. eta vs tors. theta energy: -102.245 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1385.328238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.328238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.989999 (E_RNA) where: Base-Base interactions energy: -979.022 where: short stacking energy: -373.001 Base-Backbone interact. energy: -2.555 local terms energy: -407.413054 where: bonds (distance) C4'-P energy: -69.444 bonds (distance) P-C4' energy: -90.103 flat angles C4'-P-C4' energy: -94.697 flat angles P-C4'-P energy: -56.080 tors. eta vs tors. theta energy: -97.090 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1351.101184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.101184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.242952 (E_RNA) where: Base-Base interactions energy: -949.336 where: short stacking energy: -382.811 Base-Backbone interact. energy: -2.363 local terms energy: -401.543819 where: bonds (distance) C4'-P energy: -79.960 bonds (distance) P-C4' energy: -81.303 flat angles C4'-P-C4' energy: -79.520 flat angles P-C4'-P energy: -62.922 tors. eta vs tors. theta energy: -97.839 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: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1267.506651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.506651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.428550 (E_RNA) where: Base-Base interactions energy: -890.397 where: short stacking energy: -347.800 Base-Backbone interact. energy: -0.129 local terms energy: -381.902149 where: bonds (distance) C4'-P energy: -69.654 bonds (distance) P-C4' energy: -72.750 flat angles C4'-P-C4' energy: -88.497 flat angles P-C4'-P energy: -66.773 tors. eta vs tors. theta energy: -84.229 Dist. restrs. and SS energy: 4.922 (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: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1236.938765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.938765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.333864 (E_RNA) where: Base-Base interactions energy: -887.333 where: short stacking energy: -346.093 Base-Backbone interact. energy: -2.538 local terms energy: -348.462481 where: bonds (distance) C4'-P energy: -66.385 bonds (distance) P-C4' energy: -77.272 flat angles C4'-P-C4' energy: -78.510 flat angles P-C4'-P energy: -45.034 tors. eta vs tors. theta energy: -81.262 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1136.667976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.667976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.535904 (E_RNA) where: Base-Base interactions energy: -804.600 where: short stacking energy: -328.546 Base-Backbone interact. energy: 1.812 local terms energy: -344.748170 where: bonds (distance) C4'-P energy: -75.639 bonds (distance) P-C4' energy: -85.230 flat angles C4'-P-C4' energy: -83.504 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -72.836 Dist. restrs. and SS energy: 10.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -968.635142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.635142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.164824 (E_RNA) where: Base-Base interactions energy: -657.723 where: short stacking energy: -258.042 Base-Backbone interact. energy: -0.642 local terms energy: -320.799425 where: bonds (distance) C4'-P energy: -71.899 bonds (distance) P-C4' energy: -85.250 flat angles C4'-P-C4' energy: -69.862 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -54.955 Dist. restrs. and SS energy: 10.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1630.757149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.757149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.372735 (E_RNA) where: Base-Base interactions energy: -1158.114 where: short stacking energy: -453.325 Base-Backbone interact. energy: -3.647 local terms energy: -470.611371 where: bonds (distance) C4'-P energy: -88.972 bonds (distance) P-C4' energy: -95.509 flat angles C4'-P-C4' energy: -109.676 flat angles P-C4'-P energy: -61.482 tors. eta vs tors. theta energy: -114.972 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: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1605.315392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.315392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.647932 (E_RNA) where: Base-Base interactions energy: -1135.127 where: short stacking energy: -449.295 Base-Backbone interact. energy: -1.478 local terms energy: -470.042394 where: bonds (distance) C4'-P energy: -80.279 bonds (distance) P-C4' energy: -91.130 flat angles C4'-P-C4' energy: -103.556 flat angles P-C4'-P energy: -63.779 tors. eta vs tors. theta energy: -131.298 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1496.990589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.990589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.880254 (E_RNA) where: Base-Base interactions energy: -1048.957 where: short stacking energy: -422.730 Base-Backbone interact. energy: -1.504 local terms energy: -448.419000 where: bonds (distance) C4'-P energy: -91.563 bonds (distance) P-C4' energy: -75.658 flat angles C4'-P-C4' energy: -97.200 flat angles P-C4'-P energy: -63.487 tors. eta vs tors. theta energy: -120.511 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1450.985396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.985396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.681750 (E_RNA) where: Base-Base interactions energy: -1008.620 where: short stacking energy: -395.827 Base-Backbone interact. energy: 0.851 local terms energy: -443.913007 where: bonds (distance) C4'-P energy: -96.164 bonds (distance) P-C4' energy: -91.292 flat angles C4'-P-C4' energy: -92.162 flat angles P-C4'-P energy: -58.581 tors. eta vs tors. theta energy: -105.715 Dist. restrs. and SS energy: 0.696 (S_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: 435 Temperature: 1.100000 Total energy: -1357.044463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.044463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.468367 (E_RNA) where: Base-Base interactions energy: -946.018 where: short stacking energy: -351.468 Base-Backbone interact. energy: -2.693 local terms energy: -410.757440 where: bonds (distance) C4'-P energy: -83.752 bonds (distance) P-C4' energy: -77.152 flat angles C4'-P-C4' energy: -89.648 flat angles P-C4'-P energy: -65.900 tors. eta vs tors. theta energy: -94.306 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: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1349.351215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.351215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.760819 (E_RNA) where: Base-Base interactions energy: -953.099 where: short stacking energy: -385.957 Base-Backbone interact. energy: -3.154 local terms energy: -394.508310 where: bonds (distance) C4'-P energy: -72.352 bonds (distance) P-C4' energy: -88.780 flat angles C4'-P-C4' energy: -81.394 flat angles P-C4'-P energy: -53.985 tors. eta vs tors. theta energy: -97.997 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1267.085976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.085976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.113953 (E_RNA) where: Base-Base interactions energy: -888.740 where: short stacking energy: -349.162 Base-Backbone interact. energy: -2.766 local terms energy: -380.607844 where: bonds (distance) C4'-P energy: -82.913 bonds (distance) P-C4' energy: -78.441 flat angles C4'-P-C4' energy: -76.274 flat angles P-C4'-P energy: -49.620 tors. eta vs tors. theta energy: -93.359 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: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1166.582276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.582276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.230823 (E_RNA) where: Base-Base interactions energy: -788.475 where: short stacking energy: -317.758 Base-Backbone interact. energy: 2.858 local terms energy: -390.613618 where: bonds (distance) C4'-P energy: -75.664 bonds (distance) P-C4' energy: -85.045 flat angles C4'-P-C4' energy: -84.446 flat angles P-C4'-P energy: -58.909 tors. eta vs tors. theta energy: -86.550 Dist. restrs. and SS energy: 9.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1193.932413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.932413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.375137 (E_RNA) where: Base-Base interactions energy: -862.562 where: short stacking energy: -331.802 Base-Backbone interact. energy: -0.974 local terms energy: -332.839787 where: bonds (distance) C4'-P energy: -63.638 bonds (distance) P-C4' energy: -82.181 flat angles C4'-P-C4' energy: -71.522 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -69.573 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -956.708326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.708326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.199466 (E_RNA) where: Base-Base interactions energy: -657.154 where: short stacking energy: -265.801 Base-Backbone interact. energy: -2.884 local terms energy: -311.161290 where: bonds (distance) C4'-P energy: -64.617 bonds (distance) P-C4' energy: -72.690 flat angles C4'-P-C4' energy: -80.704 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -57.903 Dist. restrs. and SS energy: 14.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1609.537626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.537626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.413069 (E_RNA) where: Base-Base interactions energy: -1151.303 where: short stacking energy: -451.086 Base-Backbone interact. energy: -3.189 local terms energy: -455.921913 where: bonds (distance) C4'-P energy: -87.382 bonds (distance) P-C4' energy: -83.020 flat angles C4'-P-C4' energy: -101.437 flat angles P-C4'-P energy: -67.492 tors. eta vs tors. theta energy: -116.591 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1604.907887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.907887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.230282 (E_RNA) where: Base-Base interactions energy: -1138.620 where: short stacking energy: -453.822 Base-Backbone interact. energy: -1.503 local terms energy: -466.108108 where: bonds (distance) C4'-P energy: -84.895 bonds (distance) P-C4' energy: -89.428 flat angles C4'-P-C4' energy: -89.734 flat angles P-C4'-P energy: -67.446 tors. eta vs tors. theta energy: -134.604 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: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1532.464851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.464851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.917181 (E_RNA) where: Base-Base interactions energy: -1069.405 where: short stacking energy: -424.868 Base-Backbone interact. energy: 1.218 local terms energy: -465.730417 where: bonds (distance) C4'-P energy: -95.147 bonds (distance) P-C4' energy: -92.892 flat angles C4'-P-C4' energy: -95.893 flat angles P-C4'-P energy: -66.093 tors. eta vs tors. theta energy: -115.705 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: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1417.859410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.859410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.215631 (E_RNA) where: Base-Base interactions energy: -981.089 where: short stacking energy: -397.244 Base-Backbone interact. energy: -1.672 local terms energy: -436.454900 where: bonds (distance) C4'-P energy: -88.471 bonds (distance) P-C4' energy: -98.809 flat angles C4'-P-C4' energy: -96.662 flat angles P-C4'-P energy: -55.036 tors. eta vs tors. theta energy: -97.477 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1382.213977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.213977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.863648 (E_RNA) where: Base-Base interactions energy: -970.516 where: short stacking energy: -397.866 Base-Backbone interact. energy: -1.117 local terms energy: -412.230505 where: bonds (distance) C4'-P energy: -70.057 bonds (distance) P-C4' energy: -81.871 flat angles C4'-P-C4' energy: -95.003 flat angles P-C4'-P energy: -64.499 tors. eta vs tors. theta energy: -100.801 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1316.728016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.728016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.925217 (E_RNA) where: Base-Base interactions energy: -936.022 where: short stacking energy: -364.043 Base-Backbone interact. energy: -2.179 local terms energy: -385.723978 where: bonds (distance) C4'-P energy: -83.273 bonds (distance) P-C4' energy: -83.384 flat angles C4'-P-C4' energy: -69.053 flat angles P-C4'-P energy: -47.367 tors. eta vs tors. theta energy: -102.647 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1248.863295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.863295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.606270 (E_RNA) where: Base-Base interactions energy: -867.089 where: short stacking energy: -355.275 Base-Backbone interact. energy: -3.135 local terms energy: -383.382774 where: bonds (distance) C4'-P energy: -77.645 bonds (distance) P-C4' energy: -86.932 flat angles C4'-P-C4' energy: -91.699 flat angles P-C4'-P energy: -45.349 tors. eta vs tors. theta energy: -81.757 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1148.908498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.908498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.732099 (E_RNA) where: Base-Base interactions energy: -794.480 where: short stacking energy: -312.201 Base-Backbone interact. energy: -4.133 local terms energy: -357.119583 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -71.796 flat angles C4'-P-C4' energy: -91.006 flat angles P-C4'-P energy: -49.272 tors. eta vs tors. theta energy: -89.423 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: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1129.487079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.487079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.355983 (E_RNA) where: Base-Base interactions energy: -791.736 where: short stacking energy: -297.320 Base-Backbone interact. energy: 3.871 local terms energy: -345.490836 where: bonds (distance) C4'-P energy: -60.187 bonds (distance) P-C4' energy: -80.163 flat angles C4'-P-C4' energy: -86.149 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -75.506 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: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -945.947909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.947909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.276124 (E_RNA) where: Base-Base interactions energy: -632.365 where: short stacking energy: -264.826 Base-Backbone interact. energy: -1.681 local terms energy: -331.230502 where: bonds (distance) C4'-P energy: -70.830 bonds (distance) P-C4' energy: -83.825 flat angles C4'-P-C4' energy: -79.935 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 19.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1647.965237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.965237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.076965 (E_RNA) where: Base-Base interactions energy: -1180.249 where: short stacking energy: -440.760 Base-Backbone interact. energy: 2.008 local terms energy: -470.836314 where: bonds (distance) C4'-P energy: -98.575 bonds (distance) P-C4' energy: -90.339 flat angles C4'-P-C4' energy: -107.781 flat angles P-C4'-P energy: -63.101 tors. eta vs tors. theta energy: -111.040 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1582.115931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.115931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.581666 (E_RNA) where: Base-Base interactions energy: -1128.128 where: short stacking energy: -431.280 Base-Backbone interact. energy: 2.532 local terms energy: -459.985454 where: bonds (distance) C4'-P energy: -95.469 bonds (distance) P-C4' energy: -83.169 flat angles C4'-P-C4' energy: -98.300 flat angles P-C4'-P energy: -66.738 tors. eta vs tors. theta energy: -116.310 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: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1561.754309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.754309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.343745 (E_RNA) where: Base-Base interactions energy: -1091.864 where: short stacking energy: -413.487 Base-Backbone interact. energy: -2.307 local terms energy: -468.173013 where: bonds (distance) C4'-P energy: -94.940 bonds (distance) P-C4' energy: -90.876 flat angles C4'-P-C4' energy: -98.269 flat angles P-C4'-P energy: -58.683 tors. eta vs tors. theta energy: -125.404 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1448.542024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.542024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.423785 (E_RNA) where: Base-Base interactions energy: -1011.328 where: short stacking energy: -400.853 Base-Backbone interact. energy: -5.630 local terms energy: -432.465032 where: bonds (distance) C4'-P energy: -99.674 bonds (distance) P-C4' energy: -63.022 flat angles C4'-P-C4' energy: -98.801 flat angles P-C4'-P energy: -68.731 tors. eta vs tors. theta energy: -102.236 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1388.320815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.320815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.028363 (E_RNA) where: Base-Base interactions energy: -970.324 where: short stacking energy: -384.567 Base-Backbone interact. energy: -0.399 local terms energy: -418.305415 where: bonds (distance) C4'-P energy: -81.452 bonds (distance) P-C4' energy: -86.251 flat angles C4'-P-C4' energy: -98.076 flat angles P-C4'-P energy: -54.482 tors. eta vs tors. theta energy: -98.045 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1300.167896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.167896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.976526 (E_RNA) where: Base-Base interactions energy: -891.754 where: short stacking energy: -349.117 Base-Backbone interact. energy: -1.641 local terms energy: -413.582282 where: bonds (distance) C4'-P energy: -83.696 bonds (distance) P-C4' energy: -84.465 flat angles C4'-P-C4' energy: -94.269 flat angles P-C4'-P energy: -56.114 tors. eta vs tors. theta energy: -95.038 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1291.362675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.362675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.996882 (E_RNA) where: Base-Base interactions energy: -908.066 where: short stacking energy: -354.531 Base-Backbone interact. energy: -3.380 local terms energy: -384.550894 where: bonds (distance) C4'-P energy: -65.440 bonds (distance) P-C4' energy: -76.132 flat angles C4'-P-C4' energy: -90.115 flat angles P-C4'-P energy: -50.517 tors. eta vs tors. theta energy: -102.348 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1185.898265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.898265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.266904 (E_RNA) where: Base-Base interactions energy: -838.777 where: short stacking energy: -322.437 Base-Backbone interact. energy: 0.918 local terms energy: -353.407935 where: bonds (distance) C4'-P energy: -68.825 bonds (distance) P-C4' energy: -68.250 flat angles C4'-P-C4' energy: -81.287 flat angles P-C4'-P energy: -48.890 tors. eta vs tors. theta energy: -86.156 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1086.950655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.950655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.689128 (E_RNA) where: Base-Base interactions energy: -773.595 where: short stacking energy: -305.046 Base-Backbone interact. energy: -0.580 local terms energy: -321.514335 where: bonds (distance) C4'-P energy: -68.368 bonds (distance) P-C4' energy: -69.837 flat angles C4'-P-C4' energy: -77.074 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -64.491 Dist. restrs. and SS energy: 8.738 (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: 437 Temperature: 1.350000 Total energy: -986.935689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.935689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.864491 (E_RNA) where: Base-Base interactions energy: -653.269 where: short stacking energy: -285.789 Base-Backbone interact. energy: 0.442 local terms energy: -350.038019 where: bonds (distance) C4'-P energy: -72.654 bonds (distance) P-C4' energy: -85.974 flat angles C4'-P-C4' energy: -82.901 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -69.832 Dist. restrs. and SS energy: 15.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1641.985717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.985717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.632805 (E_RNA) where: Base-Base interactions energy: -1169.398 where: short stacking energy: -439.152 Base-Backbone interact. energy: -4.130 local terms energy: -470.104927 where: bonds (distance) C4'-P energy: -94.133 bonds (distance) P-C4' energy: -93.193 flat angles C4'-P-C4' energy: -103.851 flat angles P-C4'-P energy: -71.922 tors. eta vs tors. theta energy: -107.006 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: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1574.516418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.516418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.580693 (E_RNA) where: Base-Base interactions energy: -1094.575 where: short stacking energy: -432.017 Base-Backbone interact. energy: -1.755 local terms energy: -481.250473 where: bonds (distance) C4'-P energy: -93.417 bonds (distance) P-C4' energy: -87.025 flat angles C4'-P-C4' energy: -102.953 flat angles P-C4'-P energy: -69.857 tors. eta vs tors. theta energy: -127.997 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: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1575.644844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.644844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.485351 (E_RNA) where: Base-Base interactions energy: -1105.195 where: short stacking energy: -422.352 Base-Backbone interact. energy: -2.512 local terms energy: -468.778578 where: bonds (distance) C4'-P energy: -89.223 bonds (distance) P-C4' energy: -95.583 flat angles C4'-P-C4' energy: -104.888 flat angles P-C4'-P energy: -62.152 tors. eta vs tors. theta energy: -116.933 Dist. restrs. and SS energy: 0.841 (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: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1451.434293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.434293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.029980 (E_RNA) where: Base-Base interactions energy: -1029.827 where: short stacking energy: -388.270 Base-Backbone interact. energy: 0.323 local terms energy: -422.526476 where: bonds (distance) C4'-P energy: -93.869 bonds (distance) P-C4' energy: -87.286 flat angles C4'-P-C4' energy: -91.070 flat angles P-C4'-P energy: -46.199 tors. eta vs tors. theta energy: -104.103 Dist. restrs. and SS energy: 0.596 (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: 438 Temperature: 1.100000 Total energy: -1413.287368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.287368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.394377 (E_RNA) where: Base-Base interactions energy: -984.025 where: short stacking energy: -391.120 Base-Backbone interact. energy: -0.187 local terms energy: -430.182215 where: bonds (distance) C4'-P energy: -86.271 bonds (distance) P-C4' energy: -85.598 flat angles C4'-P-C4' energy: -97.471 flat angles P-C4'-P energy: -58.399 tors. eta vs tors. theta energy: -102.443 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1255.897846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.897846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.560128 (E_RNA) where: Base-Base interactions energy: -891.362 where: short stacking energy: -351.390 Base-Backbone interact. energy: 4.192 local terms energy: -375.390027 where: bonds (distance) C4'-P energy: -75.846 bonds (distance) P-C4' energy: -81.796 flat angles C4'-P-C4' energy: -69.828 flat angles P-C4'-P energy: -62.559 tors. eta vs tors. theta energy: -85.360 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1298.616265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.616265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.166200 (E_RNA) where: Base-Base interactions energy: -908.888 where: short stacking energy: -349.542 Base-Backbone interact. energy: -0.748 local terms energy: -390.530323 where: bonds (distance) C4'-P energy: -70.953 bonds (distance) P-C4' energy: -82.153 flat angles C4'-P-C4' energy: -90.065 flat angles P-C4'-P energy: -46.246 tors. eta vs tors. theta energy: -101.113 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1188.727037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.727037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.303371 (E_RNA) where: Base-Base interactions energy: -836.344 where: short stacking energy: -334.161 Base-Backbone interact. energy: -1.104 local terms energy: -352.855514 where: bonds (distance) C4'-P energy: -69.196 bonds (distance) P-C4' energy: -72.995 flat angles C4'-P-C4' energy: -84.521 flat angles P-C4'-P energy: -50.030 tors. eta vs tors. theta energy: -76.114 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1071.754610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.754610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.695611 (E_RNA) where: Base-Base interactions energy: -753.867 where: short stacking energy: -312.774 Base-Backbone interact. energy: -0.603 local terms energy: -333.226384 where: bonds (distance) C4'-P energy: -66.512 bonds (distance) P-C4' energy: -68.544 flat angles C4'-P-C4' energy: -81.959 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -80.968 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: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -978.547158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.547158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.392441 (E_RNA) where: Base-Base interactions energy: -696.439 where: short stacking energy: -273.266 Base-Backbone interact. energy: 1.096 local terms energy: -291.049228 where: bonds (distance) C4'-P energy: -64.032 bonds (distance) P-C4' energy: -70.667 flat angles C4'-P-C4' energy: -73.857 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 7.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1646.651679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.651679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.744977 (E_RNA) where: Base-Base interactions energy: -1187.559 where: short stacking energy: -453.838 Base-Backbone interact. energy: 3.426 local terms energy: -463.612498 where: bonds (distance) C4'-P energy: -91.465 bonds (distance) P-C4' energy: -88.626 flat angles C4'-P-C4' energy: -106.104 flat angles P-C4'-P energy: -67.148 tors. eta vs tors. theta energy: -110.269 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1614.887085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.887085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.530381 (E_RNA) where: Base-Base interactions energy: -1130.149 where: short stacking energy: -437.186 Base-Backbone interact. energy: -1.607 local terms energy: -483.774427 where: bonds (distance) C4'-P energy: -90.324 bonds (distance) P-C4' energy: -88.502 flat angles C4'-P-C4' energy: -108.475 flat angles P-C4'-P energy: -64.982 tors. eta vs tors. theta energy: -131.492 Dist. restrs. and SS energy: 0.643 (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: 439 Temperature: 1.000000 Total energy: -1508.891275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.891275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.067441 (E_RNA) where: Base-Base interactions energy: -1039.977 where: short stacking energy: -384.533 Base-Backbone interact. energy: -0.664 local terms energy: -470.426809 where: bonds (distance) C4'-P energy: -97.514 bonds (distance) P-C4' energy: -91.870 flat angles C4'-P-C4' energy: -95.997 flat angles P-C4'-P energy: -69.573 tors. eta vs tors. theta energy: -115.473 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1462.540448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.540448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.231654 (E_RNA) where: Base-Base interactions energy: -1023.093 where: short stacking energy: -399.463 Base-Backbone interact. energy: -1.588 local terms energy: -439.550321 where: bonds (distance) C4'-P energy: -92.192 bonds (distance) P-C4' energy: -78.223 flat angles C4'-P-C4' energy: -99.328 flat angles P-C4'-P energy: -62.335 tors. eta vs tors. theta energy: -107.472 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1422.570097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.570097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.656941 (E_RNA) where: Base-Base interactions energy: -995.221 where: short stacking energy: -413.211 Base-Backbone interact. energy: -3.620 local terms energy: -424.815185 where: bonds (distance) C4'-P energy: -81.098 bonds (distance) P-C4' energy: -94.490 flat angles C4'-P-C4' energy: -87.681 flat angles P-C4'-P energy: -56.873 tors. eta vs tors. theta energy: -104.673 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: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1322.637866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.637866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.030533 (E_RNA) where: Base-Base interactions energy: -910.114 where: short stacking energy: -358.863 Base-Backbone interact. energy: -2.380 local terms energy: -415.536082 where: bonds (distance) C4'-P energy: -71.096 bonds (distance) P-C4' energy: -89.086 flat angles C4'-P-C4' energy: -99.336 flat angles P-C4'-P energy: -59.483 tors. eta vs tors. theta energy: -96.535 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1222.416395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.416395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.052452 (E_RNA) where: Base-Base interactions energy: -859.282 where: short stacking energy: -332.803 Base-Backbone interact. energy: 0.563 local terms energy: -371.334169 where: bonds (distance) C4'-P energy: -79.656 bonds (distance) P-C4' energy: -80.905 flat angles C4'-P-C4' energy: -71.612 flat angles P-C4'-P energy: -52.483 tors. eta vs tors. theta energy: -86.679 Dist. restrs. and SS energy: 7.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1191.077073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.077073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.966204 (E_RNA) where: Base-Base interactions energy: -821.984 where: short stacking energy: -328.669 Base-Backbone interact. energy: -2.733 local terms energy: -369.248855 where: bonds (distance) C4'-P energy: -75.574 bonds (distance) P-C4' energy: -87.476 flat angles C4'-P-C4' energy: -80.778 flat angles P-C4'-P energy: -58.531 tors. eta vs tors. theta energy: -66.890 Dist. restrs. and SS energy: 2.889 (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: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1033.995215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.995215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.061679 (E_RNA) where: Base-Base interactions energy: -705.802 where: short stacking energy: -286.831 Base-Backbone interact. energy: -1.439 local terms energy: -337.820127 where: bonds (distance) C4'-P energy: -57.532 bonds (distance) P-C4' energy: -85.540 flat angles C4'-P-C4' energy: -73.876 flat angles P-C4'-P energy: -54.661 tors. eta vs tors. theta energy: -66.210 Dist. restrs. and SS energy: 11.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -958.915768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.915768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.282446 (E_RNA) where: Base-Base interactions energy: -666.432 where: short stacking energy: -285.876 Base-Backbone interact. energy: -1.886 local terms energy: -306.964600 where: bonds (distance) C4'-P energy: -68.412 bonds (distance) P-C4' energy: -62.282 flat angles C4'-P-C4' energy: -79.141 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -61.160 Dist. restrs. and SS energy: 16.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1659.284278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.284278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.253642 (E_RNA) where: Base-Base interactions energy: -1172.030 where: short stacking energy: -440.790 Base-Backbone interact. energy: 1.424 local terms energy: -489.646884 where: bonds (distance) C4'-P energy: -90.150 bonds (distance) P-C4' energy: -92.210 flat angles C4'-P-C4' energy: -114.016 flat angles P-C4'-P energy: -65.264 tors. eta vs tors. theta energy: -128.008 Dist. restrs. and SS energy: 0.969 (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: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1579.050030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.050030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.622038 (E_RNA) where: Base-Base interactions energy: -1114.442 where: short stacking energy: -434.227 Base-Backbone interact. energy: -4.004 local terms energy: -463.175800 where: bonds (distance) C4'-P energy: -99.446 bonds (distance) P-C4' energy: -96.232 flat angles C4'-P-C4' energy: -94.426 flat angles P-C4'-P energy: -61.867 tors. eta vs tors. theta energy: -111.204 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1535.404058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.404058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.730675 (E_RNA) where: Base-Base interactions energy: -1075.320 where: short stacking energy: -419.989 Base-Backbone interact. energy: -1.062 local terms energy: -461.348973 where: bonds (distance) C4'-P energy: -95.006 bonds (distance) P-C4' energy: -85.033 flat angles C4'-P-C4' energy: -95.610 flat angles P-C4'-P energy: -65.655 tors. eta vs tors. theta energy: -120.044 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: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1450.066907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.066907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.913488 (E_RNA) where: Base-Base interactions energy: -1004.359 where: short stacking energy: -380.585 Base-Backbone interact. energy: -1.897 local terms energy: -444.657659 where: bonds (distance) C4'-P energy: -88.003 bonds (distance) P-C4' energy: -101.176 flat angles C4'-P-C4' energy: -89.846 flat angles P-C4'-P energy: -65.241 tors. eta vs tors. theta energy: -100.392 Dist. restrs. and SS energy: 0.847 (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: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1403.923708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.923708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.509654 (E_RNA) where: Base-Base interactions energy: -974.152 where: short stacking energy: -386.072 Base-Backbone interact. energy: -2.172 local terms energy: -429.185536 where: bonds (distance) C4'-P energy: -84.619 bonds (distance) P-C4' energy: -82.599 flat angles C4'-P-C4' energy: -100.573 flat angles P-C4'-P energy: -47.549 tors. eta vs tors. theta energy: -113.846 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1309.630832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.630832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.491017 (E_RNA) where: Base-Base interactions energy: -926.862 where: short stacking energy: -359.900 Base-Backbone interact. energy: -2.990 local terms energy: -382.639386 where: bonds (distance) C4'-P energy: -75.301 bonds (distance) P-C4' energy: -91.660 flat angles C4'-P-C4' energy: -93.668 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -85.301 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: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1226.107059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.107059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.455050 (E_RNA) where: Base-Base interactions energy: -849.969 where: short stacking energy: -320.782 Base-Backbone interact. energy: -3.048 local terms energy: -378.438599 where: bonds (distance) C4'-P energy: -69.624 bonds (distance) P-C4' energy: -80.766 flat angles C4'-P-C4' energy: -80.910 flat angles P-C4'-P energy: -49.462 tors. eta vs tors. theta energy: -97.675 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1192.074903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.074903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.980416 (E_RNA) where: Base-Base interactions energy: -859.062 where: short stacking energy: -330.727 Base-Backbone interact. energy: 0.048 local terms energy: -338.966260 where: bonds (distance) C4'-P energy: -75.846 bonds (distance) P-C4' energy: -79.249 flat angles C4'-P-C4' energy: -64.165 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -74.945 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1096.491541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.491541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.284168 (E_RNA) where: Base-Base interactions energy: -766.371 where: short stacking energy: -300.218 Base-Backbone interact. energy: 4.071 local terms energy: -345.984495 where: bonds (distance) C4'-P energy: -82.710 bonds (distance) P-C4' energy: -74.915 flat angles C4'-P-C4' energy: -71.107 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -76.109 Dist. restrs. and SS energy: 11.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -904.414544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.414544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.513685 (E_RNA) where: Base-Base interactions energy: -614.289 where: short stacking energy: -249.878 Base-Backbone interact. energy: 2.608 local terms energy: -309.832888 where: bonds (distance) C4'-P energy: -70.903 bonds (distance) P-C4' energy: -82.436 flat angles C4'-P-C4' energy: -78.352 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 17.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1660.105975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.105975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.254433 (E_RNA) where: Base-Base interactions energy: -1172.047 where: short stacking energy: -449.399 Base-Backbone interact. energy: -2.411 local terms energy: -486.796076 where: bonds (distance) C4'-P energy: -82.605 bonds (distance) P-C4' energy: -91.339 flat angles C4'-P-C4' energy: -110.676 flat angles P-C4'-P energy: -73.042 tors. eta vs tors. theta energy: -129.134 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: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1553.551487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.551487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.431129 (E_RNA) where: Base-Base interactions energy: -1083.547 where: short stacking energy: -428.391 Base-Backbone interact. energy: 4.276 local terms energy: -476.159986 where: bonds (distance) C4'-P energy: -82.923 bonds (distance) P-C4' energy: -94.956 flat angles C4'-P-C4' energy: -100.366 flat angles P-C4'-P energy: -71.310 tors. eta vs tors. theta energy: -126.606 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: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1532.444474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.444474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.091544 (E_RNA) where: Base-Base interactions energy: -1090.913 where: short stacking energy: -408.203 Base-Backbone interact. energy: -2.073 local terms energy: -442.106162 where: bonds (distance) C4'-P energy: -89.655 bonds (distance) P-C4' energy: -86.847 flat angles C4'-P-C4' energy: -101.553 flat angles P-C4'-P energy: -55.402 tors. eta vs tors. theta energy: -108.650 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1431.485451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.485451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.041841 (E_RNA) where: Base-Base interactions energy: -1013.358 where: short stacking energy: -390.629 Base-Backbone interact. energy: -4.142 local terms energy: -414.542514 where: bonds (distance) C4'-P energy: -79.939 bonds (distance) P-C4' energy: -85.987 flat angles C4'-P-C4' energy: -93.948 flat angles P-C4'-P energy: -55.288 tors. eta vs tors. theta energy: -99.380 Dist. restrs. and SS energy: 0.556 (S_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: 441 Temperature: 1.100000 Total energy: -1402.314682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.314682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.734582 (E_RNA) where: Base-Base interactions energy: -987.297 where: short stacking energy: -392.434 Base-Backbone interact. energy: -3.328 local terms energy: -412.109680 where: bonds (distance) C4'-P energy: -76.292 bonds (distance) P-C4' energy: -76.942 flat angles C4'-P-C4' energy: -97.519 flat angles P-C4'-P energy: -54.179 tors. eta vs tors. theta energy: -107.178 Dist. restrs. and SS energy: 0.420 (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: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1314.823661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.823661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.976288 (E_RNA) where: Base-Base interactions energy: -934.084 where: short stacking energy: -371.922 Base-Backbone interact. energy: 0.764 local terms energy: -393.656096 where: bonds (distance) C4'-P energy: -69.485 bonds (distance) P-C4' energy: -89.550 flat angles C4'-P-C4' energy: -76.299 flat angles P-C4'-P energy: -55.931 tors. eta vs tors. theta energy: -102.391 Dist. restrs. and SS energy: 12.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1225.656229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.656229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.706000 (E_RNA) where: Base-Base interactions energy: -851.713 where: short stacking energy: -325.215 Base-Backbone interact. energy: -1.077 local terms energy: -375.915873 where: bonds (distance) C4'-P energy: -76.581 bonds (distance) P-C4' energy: -85.254 flat angles C4'-P-C4' energy: -91.279 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -86.736 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1209.115116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.115116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.233752 (E_RNA) where: Base-Base interactions energy: -862.918 where: short stacking energy: -342.637 Base-Backbone interact. energy: -2.430 local terms energy: -345.886045 where: bonds (distance) C4'-P energy: -79.159 bonds (distance) P-C4' energy: -75.610 flat angles C4'-P-C4' energy: -75.096 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -77.597 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1081.037100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.037100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.631492 (E_RNA) where: Base-Base interactions energy: -730.429 where: short stacking energy: -290.488 Base-Backbone interact. energy: -1.239 local terms energy: -360.963165 where: bonds (distance) C4'-P energy: -81.915 bonds (distance) P-C4' energy: -68.822 flat angles C4'-P-C4' energy: -81.834 flat angles P-C4'-P energy: -60.015 tors. eta vs tors. theta energy: -68.377 Dist. restrs. and SS energy: 11.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -907.031267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.031267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.184534 (E_RNA) where: Base-Base interactions energy: -615.739 where: short stacking energy: -235.248 Base-Backbone interact. energy: 1.145 local terms energy: -305.589708 where: bonds (distance) C4'-P energy: -67.696 bonds (distance) P-C4' energy: -83.057 flat angles C4'-P-C4' energy: -65.961 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 13.153 (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: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1662.431443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.431443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.996269 (E_RNA) where: Base-Base interactions energy: -1181.193 where: short stacking energy: -461.139 Base-Backbone interact. energy: -2.184 local terms energy: -480.619636 where: bonds (distance) C4'-P energy: -91.789 bonds (distance) P-C4' energy: -87.539 flat angles C4'-P-C4' energy: -98.560 flat angles P-C4'-P energy: -71.040 tors. eta vs tors. theta energy: -131.692 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: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1561.120043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.120043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.042196 (E_RNA) where: Base-Base interactions energy: -1094.457 where: short stacking energy: -430.319 Base-Backbone interact. energy: -2.319 local terms energy: -468.265798 where: bonds (distance) C4'-P energy: -92.499 bonds (distance) P-C4' energy: -93.481 flat angles C4'-P-C4' energy: -93.166 flat angles P-C4'-P energy: -65.013 tors. eta vs tors. theta energy: -124.107 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1573.647333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.647333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.846154 (E_RNA) where: Base-Base interactions energy: -1141.062 where: short stacking energy: -416.307 Base-Backbone interact. energy: -2.519 local terms energy: -431.264574 where: bonds (distance) C4'-P energy: -84.925 bonds (distance) P-C4' energy: -86.063 flat angles C4'-P-C4' energy: -88.961 flat angles P-C4'-P energy: -59.777 tors. eta vs tors. theta energy: -111.539 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1436.555322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.555322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.705830 (E_RNA) where: Base-Base interactions energy: -1008.742 where: short stacking energy: -391.629 Base-Backbone interact. energy: -3.053 local terms energy: -425.910811 where: bonds (distance) C4'-P energy: -78.310 bonds (distance) P-C4' energy: -70.216 flat angles C4'-P-C4' energy: -99.711 flat angles P-C4'-P energy: -65.703 tors. eta vs tors. theta energy: -111.970 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1388.713727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.713727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.305380 (E_RNA) where: Base-Base interactions energy: -970.560 where: short stacking energy: -393.232 Base-Backbone interact. energy: -1.644 local terms energy: -418.101204 where: bonds (distance) C4'-P energy: -76.181 bonds (distance) P-C4' energy: -82.802 flat angles C4'-P-C4' energy: -82.783 flat angles P-C4'-P energy: -62.939 tors. eta vs tors. theta energy: -113.397 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1301.056193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.056193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.339289 (E_RNA) where: Base-Base interactions energy: -905.166 where: short stacking energy: -349.698 Base-Backbone interact. energy: -0.186 local terms energy: -399.987487 where: bonds (distance) C4'-P energy: -82.179 bonds (distance) P-C4' energy: -88.085 flat angles C4'-P-C4' energy: -84.113 flat angles P-C4'-P energy: -56.070 tors. eta vs tors. theta energy: -89.541 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: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1246.647941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.647941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.263507 (E_RNA) where: Base-Base interactions energy: -868.569 where: short stacking energy: -336.179 Base-Backbone interact. energy: -1.862 local terms energy: -379.833095 where: bonds (distance) C4'-P energy: -66.479 bonds (distance) P-C4' energy: -94.099 flat angles C4'-P-C4' energy: -86.109 flat angles P-C4'-P energy: -49.891 tors. eta vs tors. theta energy: -83.255 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1176.485718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.485718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.866188 (E_RNA) where: Base-Base interactions energy: -832.062 where: short stacking energy: -306.359 Base-Backbone interact. energy: -3.622 local terms energy: -342.182650 where: bonds (distance) C4'-P energy: -65.241 bonds (distance) P-C4' energy: -74.491 flat angles C4'-P-C4' energy: -81.291 flat angles P-C4'-P energy: -54.819 tors. eta vs tors. theta energy: -66.341 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1127.429094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.429094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.533686 (E_RNA) where: Base-Base interactions energy: -774.511 where: short stacking energy: -308.263 Base-Backbone interact. energy: -0.379 local terms energy: -367.643513 where: bonds (distance) C4'-P energy: -72.603 bonds (distance) P-C4' energy: -82.732 flat angles C4'-P-C4' energy: -83.618 flat angles P-C4'-P energy: -49.900 tors. eta vs tors. theta energy: -78.791 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: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -916.461444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.461444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.781908 (E_RNA) where: Base-Base interactions energy: -618.456 where: short stacking energy: -243.057 Base-Backbone interact. energy: -0.247 local terms energy: -314.078827 where: bonds (distance) C4'-P energy: -77.742 bonds (distance) P-C4' energy: -77.378 flat angles C4'-P-C4' energy: -87.136 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 16.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1652.361458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.361458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.646852 (E_RNA) where: Base-Base interactions energy: -1145.294 where: short stacking energy: -459.781 Base-Backbone interact. energy: -3.449 local terms energy: -503.904603 where: bonds (distance) C4'-P energy: -102.555 bonds (distance) P-C4' energy: -96.408 flat angles C4'-P-C4' energy: -103.087 flat angles P-C4'-P energy: -79.078 tors. eta vs tors. theta energy: -122.776 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1585.820015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.820015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.060712 (E_RNA) where: Base-Base interactions energy: -1128.237 where: short stacking energy: -436.828 Base-Backbone interact. energy: -1.955 local terms energy: -457.868633 where: bonds (distance) C4'-P energy: -85.692 bonds (distance) P-C4' energy: -83.970 flat angles C4'-P-C4' energy: -104.120 flat angles P-C4'-P energy: -69.608 tors. eta vs tors. theta energy: -114.479 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: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1514.591989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.591989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.420506 (E_RNA) where: Base-Base interactions energy: -1060.636 where: short stacking energy: -411.057 Base-Backbone interact. energy: -1.121 local terms energy: -457.663845 where: bonds (distance) C4'-P energy: -81.672 bonds (distance) P-C4' energy: -95.043 flat angles C4'-P-C4' energy: -102.972 flat angles P-C4'-P energy: -61.886 tors. eta vs tors. theta energy: -116.090 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: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1457.013566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.013566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.597542 (E_RNA) where: Base-Base interactions energy: -1022.096 where: short stacking energy: -389.983 Base-Backbone interact. energy: 1.516 local terms energy: -437.017561 where: bonds (distance) C4'-P energy: -93.998 bonds (distance) P-C4' energy: -92.852 flat angles C4'-P-C4' energy: -86.143 flat angles P-C4'-P energy: -46.822 tors. eta vs tors. theta energy: -117.202 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1409.608105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.608105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.757751 (E_RNA) where: Base-Base interactions energy: -982.159 where: short stacking energy: -381.832 Base-Backbone interact. energy: 1.148 local terms energy: -431.747196 where: bonds (distance) C4'-P energy: -84.840 bonds (distance) P-C4' energy: -91.667 flat angles C4'-P-C4' energy: -88.762 flat angles P-C4'-P energy: -69.795 tors. eta vs tors. theta energy: -96.682 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1317.897809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.897809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.655712 (E_RNA) where: Base-Base interactions energy: -911.898 where: short stacking energy: -358.134 Base-Backbone interact. energy: -2.580 local terms energy: -409.177884 where: bonds (distance) C4'-P energy: -83.937 bonds (distance) P-C4' energy: -91.161 flat angles C4'-P-C4' energy: -87.048 flat angles P-C4'-P energy: -58.488 tors. eta vs tors. theta energy: -88.544 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1229.174915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.174915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.223955 (E_RNA) where: Base-Base interactions energy: -843.123 where: short stacking energy: -327.413 Base-Backbone interact. energy: -3.426 local terms energy: -386.674889 where: bonds (distance) C4'-P energy: -83.557 bonds (distance) P-C4' energy: -84.466 flat angles C4'-P-C4' energy: -86.560 flat angles P-C4'-P energy: -56.669 tors. eta vs tors. theta energy: -75.423 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1186.387785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.387785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.263311 (E_RNA) where: Base-Base interactions energy: -842.886 where: short stacking energy: -322.478 Base-Backbone interact. energy: -2.226 local terms energy: -342.151223 where: bonds (distance) C4'-P energy: -59.815 bonds (distance) P-C4' energy: -86.249 flat angles C4'-P-C4' energy: -84.865 flat angles P-C4'-P energy: -43.177 tors. eta vs tors. theta energy: -68.046 Dist. restrs. and SS energy: 0.876 (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: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1081.636585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.636585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.910703 (E_RNA) where: Base-Base interactions energy: -770.209 where: short stacking energy: -293.704 Base-Backbone interact. energy: 0.597 local terms energy: -322.298648 where: bonds (distance) C4'-P energy: -76.990 bonds (distance) P-C4' energy: -69.092 flat angles C4'-P-C4' energy: -84.111 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -58.041 Dist. restrs. and SS energy: 10.274 (S_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: 443 Temperature: 1.350000 Total energy: -930.231499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.231499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.543009 (E_RNA) where: Base-Base interactions energy: -630.239 where: short stacking energy: -250.551 Base-Backbone interact. energy: -0.636 local terms energy: -314.668678 where: bonds (distance) C4'-P energy: -72.531 bonds (distance) P-C4' energy: -71.498 flat angles C4'-P-C4' energy: -63.797 flat angles P-C4'-P energy: -58.392 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 15.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1648.663147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.663147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.048033 (E_RNA) where: Base-Base interactions energy: -1158.844 where: short stacking energy: -442.835 Base-Backbone interact. energy: -1.233 local terms energy: -488.970800 where: bonds (distance) C4'-P energy: -77.850 bonds (distance) P-C4' energy: -105.386 flat angles C4'-P-C4' energy: -113.200 flat angles P-C4'-P energy: -72.225 tors. eta vs tors. theta energy: -120.311 Dist. restrs. and SS energy: 0.385 (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: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1571.621912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.621912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.770130 (E_RNA) where: Base-Base interactions energy: -1116.151 where: short stacking energy: -405.237 Base-Backbone interact. energy: -0.224 local terms energy: -456.395094 where: bonds (distance) C4'-P energy: -91.183 bonds (distance) P-C4' energy: -94.484 flat angles C4'-P-C4' energy: -98.044 flat angles P-C4'-P energy: -66.437 tors. eta vs tors. theta energy: -106.247 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: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1506.150215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.150215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.875137 (E_RNA) where: Base-Base interactions energy: -1053.458 where: short stacking energy: -422.184 Base-Backbone interact. energy: -0.269 local terms energy: -454.148434 where: bonds (distance) C4'-P energy: -88.973 bonds (distance) P-C4' energy: -88.135 flat angles C4'-P-C4' energy: -96.117 flat angles P-C4'-P energy: -65.253 tors. eta vs tors. theta energy: -115.671 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1464.910847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.910847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.060757 (E_RNA) where: Base-Base interactions energy: -1021.985 where: short stacking energy: -397.967 Base-Backbone interact. energy: -0.789 local terms energy: -445.286650 where: bonds (distance) C4'-P energy: -81.735 bonds (distance) P-C4' energy: -87.917 flat angles C4'-P-C4' energy: -96.424 flat angles P-C4'-P energy: -63.191 tors. eta vs tors. theta energy: -116.020 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1397.794554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.794554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.591508 (E_RNA) where: Base-Base interactions energy: -981.790 where: short stacking energy: -387.397 Base-Backbone interact. energy: -0.936 local terms energy: -415.864960 where: bonds (distance) C4'-P energy: -86.980 bonds (distance) P-C4' energy: -85.883 flat angles C4'-P-C4' energy: -86.397 flat angles P-C4'-P energy: -61.708 tors. eta vs tors. theta energy: -94.897 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1266.256266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.256266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.669237 (E_RNA) where: Base-Base interactions energy: -866.396 where: short stacking energy: -341.810 Base-Backbone interact. energy: 1.722 local terms energy: -414.994577 where: bonds (distance) C4'-P energy: -93.768 bonds (distance) P-C4' energy: -89.533 flat angles C4'-P-C4' energy: -81.473 flat angles P-C4'-P energy: -61.711 tors. eta vs tors. theta energy: -88.511 Dist. restrs. and SS energy: 13.413 (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: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1250.690511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.690511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.256742 (E_RNA) where: Base-Base interactions energy: -877.627 where: short stacking energy: -339.487 Base-Backbone interact. energy: -0.024 local terms energy: -374.606040 where: bonds (distance) C4'-P energy: -72.854 bonds (distance) P-C4' energy: -69.534 flat angles C4'-P-C4' energy: -90.410 flat angles P-C4'-P energy: -50.512 tors. eta vs tors. theta energy: -91.296 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: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1184.553823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.553823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.482021 (E_RNA) where: Base-Base interactions energy: -838.194 where: short stacking energy: -336.045 Base-Backbone interact. energy: 3.238 local terms energy: -350.526130 where: bonds (distance) C4'-P energy: -79.601 bonds (distance) P-C4' energy: -63.892 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -55.670 tors. eta vs tors. theta energy: -77.279 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1111.757454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.757454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.144152 (E_RNA) where: Base-Base interactions energy: -779.336 where: short stacking energy: -318.633 Base-Backbone interact. energy: 0.340 local terms energy: -351.147382 where: bonds (distance) C4'-P energy: -69.523 bonds (distance) P-C4' energy: -74.627 flat angles C4'-P-C4' energy: -79.781 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -85.106 Dist. restrs. and SS energy: 18.387 (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: 444 Temperature: 1.350000 Total energy: -920.975996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.975996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.877502 (E_RNA) where: Base-Base interactions energy: -628.585 where: short stacking energy: -235.828 Base-Backbone interact. energy: -2.499 local terms energy: -302.793307 where: bonds (distance) C4'-P energy: -62.535 bonds (distance) P-C4' energy: -90.120 flat angles C4'-P-C4' energy: -66.541 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 12.902 (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: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1643.831583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.831583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.019402 (E_RNA) where: Base-Base interactions energy: -1163.629 where: short stacking energy: -444.435 Base-Backbone interact. energy: -1.268 local terms energy: -480.122837 where: bonds (distance) C4'-P energy: -81.051 bonds (distance) P-C4' energy: -100.707 flat angles C4'-P-C4' energy: -101.696 flat angles P-C4'-P energy: -66.684 tors. eta vs tors. theta energy: -129.985 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1580.811992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.811992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.077393 (E_RNA) where: Base-Base interactions energy: -1123.744 where: short stacking energy: -421.783 Base-Backbone interact. energy: -3.133 local terms energy: -455.201028 where: bonds (distance) C4'-P energy: -87.510 bonds (distance) P-C4' energy: -88.343 flat angles C4'-P-C4' energy: -107.074 flat angles P-C4'-P energy: -63.298 tors. eta vs tors. theta energy: -108.977 Dist. restrs. and SS energy: 1.265 (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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1481.924553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.924553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.045855 (E_RNA) where: Base-Base interactions energy: -1054.429 where: short stacking energy: -410.697 Base-Backbone interact. energy: 2.102 local terms energy: -430.719024 where: bonds (distance) C4'-P energy: -89.079 bonds (distance) P-C4' energy: -87.358 flat angles C4'-P-C4' energy: -96.256 flat angles P-C4'-P energy: -52.375 tors. eta vs tors. theta energy: -105.651 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1485.625443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.625443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.391632 (E_RNA) where: Base-Base interactions energy: -1062.528 where: short stacking energy: -417.027 Base-Backbone interact. energy: -0.610 local terms energy: -431.254111 where: bonds (distance) C4'-P energy: -74.628 bonds (distance) P-C4' energy: -91.427 flat angles C4'-P-C4' energy: -92.057 flat angles P-C4'-P energy: -53.661 tors. eta vs tors. theta energy: -119.480 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1398.337301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.337301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.576390 (E_RNA) where: Base-Base interactions energy: -979.375 where: short stacking energy: -387.978 Base-Backbone interact. energy: -1.930 local terms energy: -418.271933 where: bonds (distance) C4'-P energy: -84.849 bonds (distance) P-C4' energy: -74.915 flat angles C4'-P-C4' energy: -97.969 flat angles P-C4'-P energy: -56.538 tors. eta vs tors. theta energy: -104.001 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1289.967734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.967734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.943627 (E_RNA) where: Base-Base interactions energy: -888.184 where: short stacking energy: -360.054 Base-Backbone interact. energy: 2.346 local terms energy: -411.105556 where: bonds (distance) C4'-P energy: -76.181 bonds (distance) P-C4' energy: -89.572 flat angles C4'-P-C4' energy: -91.896 flat angles P-C4'-P energy: -55.627 tors. eta vs tors. theta energy: -97.830 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1235.538951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.538951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.875991 (E_RNA) where: Base-Base interactions energy: -887.612 where: short stacking energy: -339.698 Base-Backbone interact. energy: 5.807 local terms energy: -360.071260 where: bonds (distance) C4'-P energy: -64.735 bonds (distance) P-C4' energy: -79.365 flat angles C4'-P-C4' energy: -86.049 flat angles P-C4'-P energy: -50.494 tors. eta vs tors. theta energy: -79.428 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1188.206559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.206559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.837205 (E_RNA) where: Base-Base interactions energy: -831.790 where: short stacking energy: -321.520 Base-Backbone interact. energy: -2.871 local terms energy: -370.176288 where: bonds (distance) C4'-P energy: -87.211 bonds (distance) P-C4' energy: -75.359 flat angles C4'-P-C4' energy: -84.918 flat angles P-C4'-P energy: -45.283 tors. eta vs tors. theta energy: -77.405 Dist. restrs. and SS energy: 16.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1156.064938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.064938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.080160 (E_RNA) where: Base-Base interactions energy: -825.204 where: short stacking energy: -311.812 Base-Backbone interact. energy: 3.822 local terms energy: -335.698338 where: bonds (distance) C4'-P energy: -63.168 bonds (distance) P-C4' energy: -79.950 flat angles C4'-P-C4' energy: -85.110 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -65.162 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: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -961.281673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.281673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.483311 (E_RNA) where: Base-Base interactions energy: -651.190 where: short stacking energy: -269.715 Base-Backbone interact. energy: -1.136 local terms energy: -320.157368 where: bonds (distance) C4'-P energy: -73.999 bonds (distance) P-C4' energy: -78.037 flat angles C4'-P-C4' energy: -64.183 flat angles P-C4'-P energy: -57.714 tors. eta vs tors. theta energy: -46.224 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: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1637.220716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.220716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.072507 (E_RNA) where: Base-Base interactions energy: -1134.085 where: short stacking energy: -438.791 Base-Backbone interact. energy: -2.383 local terms energy: -501.605119 where: bonds (distance) C4'-P energy: -96.669 bonds (distance) P-C4' energy: -96.677 flat angles C4'-P-C4' energy: -109.457 flat angles P-C4'-P energy: -73.601 tors. eta vs tors. theta energy: -125.201 Dist. restrs. and SS energy: 0.852 (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: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1577.250195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.250195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.390260 (E_RNA) where: Base-Base interactions energy: -1141.637 where: short stacking energy: -438.425 Base-Backbone interact. energy: -3.026 local terms energy: -433.727216 where: bonds (distance) C4'-P energy: -67.664 bonds (distance) P-C4' energy: -88.544 flat angles C4'-P-C4' energy: -105.799 flat angles P-C4'-P energy: -63.795 tors. eta vs tors. theta energy: -107.926 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1552.172393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.172393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.851875 (E_RNA) where: Base-Base interactions energy: -1079.300 where: short stacking energy: -410.802 Base-Backbone interact. energy: -2.136 local terms energy: -477.416347 where: bonds (distance) C4'-P energy: -95.896 bonds (distance) P-C4' energy: -97.893 flat angles C4'-P-C4' energy: -93.839 flat angles P-C4'-P energy: -65.028 tors. eta vs tors. theta energy: -124.761 Dist. restrs. and SS energy: 6.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1481.326679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.326679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.807256 (E_RNA) where: Base-Base interactions energy: -1061.731 where: short stacking energy: -411.360 Base-Backbone interact. energy: -1.006 local terms energy: -419.070576 where: bonds (distance) C4'-P energy: -71.332 bonds (distance) P-C4' energy: -79.705 flat angles C4'-P-C4' energy: -97.299 flat angles P-C4'-P energy: -59.350 tors. eta vs tors. theta energy: -111.386 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1385.681623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.681623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.079745 (E_RNA) where: Base-Base interactions energy: -980.888 where: short stacking energy: -396.554 Base-Backbone interact. energy: -1.397 local terms energy: -404.794654 where: bonds (distance) C4'-P energy: -70.287 bonds (distance) P-C4' energy: -89.073 flat angles C4'-P-C4' energy: -82.265 flat angles P-C4'-P energy: -63.857 tors. eta vs tors. theta energy: -99.312 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1300.865737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.865737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.855809 (E_RNA) where: Base-Base interactions energy: -912.824 where: short stacking energy: -364.659 Base-Backbone interact. energy: -4.585 local terms energy: -386.447156 where: bonds (distance) C4'-P energy: -84.279 bonds (distance) P-C4' energy: -74.288 flat angles C4'-P-C4' energy: -78.834 flat angles P-C4'-P energy: -44.799 tors. eta vs tors. theta energy: -104.247 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: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1257.763831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.763831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.059696 (E_RNA) where: Base-Base interactions energy: -879.243 where: short stacking energy: -340.538 Base-Backbone interact. energy: -4.536 local terms energy: -378.281354 where: bonds (distance) C4'-P energy: -82.790 bonds (distance) P-C4' energy: -86.956 flat angles C4'-P-C4' energy: -71.768 flat angles P-C4'-P energy: -56.585 tors. eta vs tors. theta energy: -80.181 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1178.302641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.302641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.302268 (E_RNA) where: Base-Base interactions energy: -824.001 where: short stacking energy: -346.314 Base-Backbone interact. energy: -2.422 local terms energy: -361.879903 where: bonds (distance) C4'-P energy: -64.657 bonds (distance) P-C4' energy: -83.664 flat angles C4'-P-C4' energy: -74.420 flat angles P-C4'-P energy: -53.783 tors. eta vs tors. theta energy: -85.355 Dist. restrs. and SS energy: 10.000 (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: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1146.244055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.244055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.594494 (E_RNA) where: Base-Base interactions energy: -809.477 where: short stacking energy: -312.014 Base-Backbone interact. energy: 2.184 local terms energy: -341.301262 where: bonds (distance) C4'-P energy: -92.170 bonds (distance) P-C4' energy: -69.994 flat angles C4'-P-C4' energy: -74.074 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -74.306 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -958.069499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.069499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.257009 (E_RNA) where: Base-Base interactions energy: -636.772 where: short stacking energy: -272.461 Base-Backbone interact. energy: 1.062 local terms energy: -339.547015 where: bonds (distance) C4'-P energy: -71.202 bonds (distance) P-C4' energy: -88.011 flat angles C4'-P-C4' energy: -69.094 flat angles P-C4'-P energy: -48.284 tors. eta vs tors. theta energy: -62.956 Dist. restrs. and SS energy: 17.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1643.110918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.110918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.241584 (E_RNA) where: Base-Base interactions energy: -1162.541 where: short stacking energy: -449.020 Base-Backbone interact. energy: -1.801 local terms energy: -479.900355 where: bonds (distance) C4'-P energy: -95.525 bonds (distance) P-C4' energy: -92.177 flat angles C4'-P-C4' energy: -111.377 flat angles P-C4'-P energy: -58.761 tors. eta vs tors. theta energy: -122.061 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1609.369719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.369719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.730310 (E_RNA) where: Base-Base interactions energy: -1145.281 where: short stacking energy: -436.495 Base-Backbone interact. energy: -1.739 local terms energy: -466.709974 where: bonds (distance) C4'-P energy: -86.529 bonds (distance) P-C4' energy: -84.948 flat angles C4'-P-C4' energy: -97.919 flat angles P-C4'-P energy: -75.642 tors. eta vs tors. theta energy: -121.672 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1548.513421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.513421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.090724 (E_RNA) where: Base-Base interactions energy: -1101.946 where: short stacking energy: -423.536 Base-Backbone interact. energy: -3.568 local terms energy: -444.576092 where: bonds (distance) C4'-P energy: -89.827 bonds (distance) P-C4' energy: -80.670 flat angles C4'-P-C4' energy: -98.864 flat angles P-C4'-P energy: -60.823 tors. eta vs tors. theta energy: -114.392 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: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1455.314391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.314391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.725398 (E_RNA) where: Base-Base interactions energy: -1033.782 where: short stacking energy: -403.849 Base-Backbone interact. energy: -4.123 local terms energy: -418.820214 where: bonds (distance) C4'-P energy: -82.402 bonds (distance) P-C4' energy: -99.350 flat angles C4'-P-C4' energy: -97.643 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -99.766 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: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1375.206333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.206333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.765889 (E_RNA) where: Base-Base interactions energy: -952.272 where: short stacking energy: -382.641 Base-Backbone interact. energy: -3.593 local terms energy: -419.900924 where: bonds (distance) C4'-P energy: -79.714 bonds (distance) P-C4' energy: -77.576 flat angles C4'-P-C4' energy: -92.111 flat angles P-C4'-P energy: -67.231 tors. eta vs tors. theta energy: -103.270 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1290.903863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.903863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.943445 (E_RNA) where: Base-Base interactions energy: -896.157 where: short stacking energy: -374.310 Base-Backbone interact. energy: -1.408 local terms energy: -401.378472 where: bonds (distance) C4'-P energy: -62.908 bonds (distance) P-C4' energy: -83.546 flat angles C4'-P-C4' energy: -96.098 flat angles P-C4'-P energy: -49.853 tors. eta vs tors. theta energy: -108.972 Dist. restrs. and SS energy: 8.040 (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: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1268.553365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.553365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.451975 (E_RNA) where: Base-Base interactions energy: -904.895 where: short stacking energy: -343.314 Base-Backbone interact. energy: -1.481 local terms energy: -364.075578 where: bonds (distance) C4'-P energy: -69.873 bonds (distance) P-C4' energy: -83.327 flat angles C4'-P-C4' energy: -76.339 flat angles P-C4'-P energy: -45.898 tors. eta vs tors. theta energy: -88.638 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1173.444747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.444747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.370371 (E_RNA) where: Base-Base interactions energy: -828.215 where: short stacking energy: -337.623 Base-Backbone interact. energy: 0.843 local terms energy: -346.999017 where: bonds (distance) C4'-P energy: -77.164 bonds (distance) P-C4' energy: -71.842 flat angles C4'-P-C4' energy: -79.365 flat angles P-C4'-P energy: -57.457 tors. eta vs tors. theta energy: -61.171 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1117.066328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.066328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.378283 (E_RNA) where: Base-Base interactions energy: -775.512 where: short stacking energy: -298.191 Base-Backbone interact. energy: 2.876 local terms energy: -350.742225 where: bonds (distance) C4'-P energy: -70.188 bonds (distance) P-C4' energy: -73.804 flat angles C4'-P-C4' energy: -75.750 flat angles P-C4'-P energy: -51.183 tors. eta vs tors. theta energy: -79.818 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -920.145500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.145500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.904610 (E_RNA) where: Base-Base interactions energy: -629.975 where: short stacking energy: -262.377 Base-Backbone interact. energy: -0.413 local terms energy: -308.516936 where: bonds (distance) C4'-P energy: -69.662 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -86.408 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -61.165 Dist. restrs. and SS energy: 18.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1663.747855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.747855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.088724 (E_RNA) where: Base-Base interactions energy: -1172.367 where: short stacking energy: -471.457 Base-Backbone interact. energy: -2.146 local terms energy: -489.575627 where: bonds (distance) C4'-P energy: -95.581 bonds (distance) P-C4' energy: -88.725 flat angles C4'-P-C4' energy: -106.295 flat angles P-C4'-P energy: -59.238 tors. eta vs tors. theta energy: -139.737 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1603.286129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.286129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.932032 (E_RNA) where: Base-Base interactions energy: -1122.631 where: short stacking energy: -438.347 Base-Backbone interact. energy: 0.555 local terms energy: -484.855951 where: bonds (distance) C4'-P energy: -92.340 bonds (distance) P-C4' energy: -92.389 flat angles C4'-P-C4' energy: -103.072 flat angles P-C4'-P energy: -67.685 tors. eta vs tors. theta energy: -129.370 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1551.170539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.170539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.541314 (E_RNA) where: Base-Base interactions energy: -1099.045 where: short stacking energy: -424.108 Base-Backbone interact. energy: -0.154 local terms energy: -453.342392 where: bonds (distance) C4'-P energy: -93.273 bonds (distance) P-C4' energy: -81.010 flat angles C4'-P-C4' energy: -104.190 flat angles P-C4'-P energy: -57.926 tors. eta vs tors. theta energy: -116.943 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: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1489.838743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.838743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.030655 (E_RNA) where: Base-Base interactions energy: -1058.403 where: short stacking energy: -414.028 Base-Backbone interact. energy: -0.245 local terms energy: -432.381963 where: bonds (distance) C4'-P energy: -77.475 bonds (distance) P-C4' energy: -94.640 flat angles C4'-P-C4' energy: -89.035 flat angles P-C4'-P energy: -65.530 tors. eta vs tors. theta energy: -105.702 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1344.932548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.932548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.465506 (E_RNA) where: Base-Base interactions energy: -957.405 where: short stacking energy: -375.978 Base-Backbone interact. energy: -2.548 local terms energy: -385.513134 where: bonds (distance) C4'-P energy: -72.698 bonds (distance) P-C4' energy: -77.266 flat angles C4'-P-C4' energy: -85.887 flat angles P-C4'-P energy: -61.844 tors. eta vs tors. theta energy: -87.818 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1296.906912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.906912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.688130 (E_RNA) where: Base-Base interactions energy: -902.979 where: short stacking energy: -327.912 Base-Backbone interact. energy: 1.709 local terms energy: -399.418168 where: bonds (distance) C4'-P energy: -80.152 bonds (distance) P-C4' energy: -74.778 flat angles C4'-P-C4' energy: -91.615 flat angles P-C4'-P energy: -68.354 tors. eta vs tors. theta energy: -84.519 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1269.030307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.030307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.309983 (E_RNA) where: Base-Base interactions energy: -880.761 where: short stacking energy: -344.514 Base-Backbone interact. energy: -3.277 local terms energy: -387.271508 where: bonds (distance) C4'-P energy: -72.871 bonds (distance) P-C4' energy: -82.760 flat angles C4'-P-C4' energy: -84.296 flat angles P-C4'-P energy: -57.987 tors. eta vs tors. theta energy: -89.357 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1137.008305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.008305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.913934 (E_RNA) where: Base-Base interactions energy: -813.378 where: short stacking energy: -308.337 Base-Backbone interact. energy: -2.199 local terms energy: -323.337426 where: bonds (distance) C4'-P energy: -76.477 bonds (distance) P-C4' energy: -66.450 flat angles C4'-P-C4' energy: -74.851 flat angles P-C4'-P energy: -43.967 tors. eta vs tors. theta energy: -61.593 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1146.617846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.617846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.362406 (E_RNA) where: Base-Base interactions energy: -809.889 where: short stacking energy: -313.274 Base-Backbone interact. energy: 0.462 local terms energy: -346.935803 where: bonds (distance) C4'-P energy: -73.810 bonds (distance) P-C4' energy: -66.392 flat angles C4'-P-C4' energy: -80.598 flat angles P-C4'-P energy: -50.323 tors. eta vs tors. theta energy: -75.813 Dist. restrs. and SS energy: 9.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -941.897207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.897207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.354137 (E_RNA) where: Base-Base interactions energy: -649.378 where: short stacking energy: -264.035 Base-Backbone interact. energy: -5.579 local terms energy: -302.397413 where: bonds (distance) C4'-P energy: -73.857 bonds (distance) P-C4' energy: -58.556 flat angles C4'-P-C4' energy: -84.473 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 15.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1654.261310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.261310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.764746 (E_RNA) where: Base-Base interactions energy: -1168.022 where: short stacking energy: -468.511 Base-Backbone interact. energy: -2.863 local terms energy: -483.879503 where: bonds (distance) C4'-P energy: -92.598 bonds (distance) P-C4' energy: -91.470 flat angles C4'-P-C4' energy: -109.106 flat angles P-C4'-P energy: -65.436 tors. eta vs tors. theta energy: -125.270 Dist. restrs. and SS energy: 0.503 (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: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1579.104675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.104675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.088119 (E_RNA) where: Base-Base interactions energy: -1113.820 where: short stacking energy: -446.358 Base-Backbone interact. energy: -1.428 local terms energy: -467.840508 where: bonds (distance) C4'-P energy: -84.049 bonds (distance) P-C4' energy: -98.504 flat angles C4'-P-C4' energy: -101.183 flat angles P-C4'-P energy: -60.485 tors. eta vs tors. theta energy: -123.619 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1515.708033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.708033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.261855 (E_RNA) where: Base-Base interactions energy: -1072.570 where: short stacking energy: -411.674 Base-Backbone interact. energy: -1.344 local terms energy: -443.347108 where: bonds (distance) C4'-P energy: -80.823 bonds (distance) P-C4' energy: -83.919 flat angles C4'-P-C4' energy: -99.811 flat angles P-C4'-P energy: -65.649 tors. eta vs tors. theta energy: -113.144 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1461.580297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.580297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.454860 (E_RNA) where: Base-Base interactions energy: -1046.220 where: short stacking energy: -411.020 Base-Backbone interact. energy: -2.636 local terms energy: -413.598809 where: bonds (distance) C4'-P energy: -81.632 bonds (distance) P-C4' energy: -84.901 flat angles C4'-P-C4' energy: -87.696 flat angles P-C4'-P energy: -51.859 tors. eta vs tors. theta energy: -107.511 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1372.120993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.120993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.999296 (E_RNA) where: Base-Base interactions energy: -967.684 where: short stacking energy: -370.714 Base-Backbone interact. energy: 0.095 local terms energy: -405.410520 where: bonds (distance) C4'-P energy: -69.536 bonds (distance) P-C4' energy: -88.989 flat angles C4'-P-C4' energy: -94.593 flat angles P-C4'-P energy: -60.031 tors. eta vs tors. theta energy: -92.262 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: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1313.109734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.109734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.675990 (E_RNA) where: Base-Base interactions energy: -921.208 where: short stacking energy: -367.243 Base-Backbone interact. energy: -1.861 local terms energy: -392.606705 where: bonds (distance) C4'-P energy: -103.597 bonds (distance) P-C4' energy: -73.424 flat angles C4'-P-C4' energy: -76.450 flat angles P-C4'-P energy: -54.119 tors. eta vs tors. theta energy: -85.017 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: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1227.765834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.765834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.299081 (E_RNA) where: Base-Base interactions energy: -841.748 where: short stacking energy: -347.473 Base-Backbone interact. energy: -2.724 local terms energy: -395.827728 where: bonds (distance) C4'-P energy: -79.572 bonds (distance) P-C4' energy: -81.020 flat angles C4'-P-C4' energy: -93.854 flat angles P-C4'-P energy: -54.854 tors. eta vs tors. theta energy: -86.528 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: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1181.293560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.293560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.593826 (E_RNA) where: Base-Base interactions energy: -817.154 where: short stacking energy: -332.955 Base-Backbone interact. energy: -0.687 local terms energy: -364.752700 where: bonds (distance) C4'-P energy: -72.593 bonds (distance) P-C4' energy: -68.636 flat angles C4'-P-C4' energy: -83.484 flat angles P-C4'-P energy: -55.412 tors. eta vs tors. theta energy: -84.629 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1097.594160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.594160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.391621 (E_RNA) where: Base-Base interactions energy: -760.689 where: short stacking energy: -311.852 Base-Backbone interact. energy: -0.018 local terms energy: -349.684092 where: bonds (distance) C4'-P energy: -74.095 bonds (distance) P-C4' energy: -74.441 flat angles C4'-P-C4' energy: -78.873 flat angles P-C4'-P energy: -56.836 tors. eta vs tors. theta energy: -65.439 Dist. restrs. and SS energy: 12.797 (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: 449 Temperature: 1.350000 Total energy: -892.622438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.622438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.646153 (E_RNA) where: Base-Base interactions energy: -591.132 where: short stacking energy: -240.166 Base-Backbone interact. energy: -0.643 local terms energy: -321.871152 where: bonds (distance) C4'-P energy: -74.099 bonds (distance) P-C4' energy: -73.807 flat angles C4'-P-C4' energy: -68.987 flat angles P-C4'-P energy: -45.673 tors. eta vs tors. theta energy: -59.305 Dist. restrs. and SS energy: 21.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1615.673653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.673653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.529994 (E_RNA) where: Base-Base interactions energy: -1131.852 where: short stacking energy: -455.337 Base-Backbone interact. energy: -2.528 local terms energy: -485.149524 where: bonds (distance) C4'-P energy: -90.150 bonds (distance) P-C4' energy: -97.523 flat angles C4'-P-C4' energy: -106.581 flat angles P-C4'-P energy: -67.289 tors. eta vs tors. theta energy: -123.606 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: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1625.232831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.232831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.220880 (E_RNA) where: Base-Base interactions energy: -1155.873 where: short stacking energy: -442.861 Base-Backbone interact. energy: -3.177 local terms energy: -467.169963 where: bonds (distance) C4'-P energy: -94.518 bonds (distance) P-C4' energy: -86.857 flat angles C4'-P-C4' energy: -96.749 flat angles P-C4'-P energy: -62.045 tors. eta vs tors. theta energy: -127.000 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1547.914019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.914019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.898734 (E_RNA) where: Base-Base interactions energy: -1082.542 where: short stacking energy: -396.293 Base-Backbone interact. energy: 1.419 local terms energy: -467.776323 where: bonds (distance) C4'-P energy: -96.360 bonds (distance) P-C4' energy: -88.755 flat angles C4'-P-C4' energy: -97.490 flat angles P-C4'-P energy: -74.107 tors. eta vs tors. theta energy: -111.064 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1437.842524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.842524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.830217 (E_RNA) where: Base-Base interactions energy: -1027.711 where: short stacking energy: -392.309 Base-Backbone interact. energy: -1.654 local terms energy: -410.465571 where: bonds (distance) C4'-P energy: -84.828 bonds (distance) P-C4' energy: -84.281 flat angles C4'-P-C4' energy: -82.619 flat angles P-C4'-P energy: -59.488 tors. eta vs tors. theta energy: -99.251 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1372.989275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.989275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.867945 (E_RNA) where: Base-Base interactions energy: -954.445 where: short stacking energy: -370.552 Base-Backbone interact. energy: 2.719 local terms energy: -424.141573 where: bonds (distance) C4'-P energy: -81.636 bonds (distance) P-C4' energy: -93.045 flat angles C4'-P-C4' energy: -89.612 flat angles P-C4'-P energy: -67.426 tors. eta vs tors. theta energy: -92.422 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1324.355528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.355528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.074439 (E_RNA) where: Base-Base interactions energy: -947.903 where: short stacking energy: -349.855 Base-Backbone interact. energy: -1.528 local terms energy: -378.644060 where: bonds (distance) C4'-P energy: -76.858 bonds (distance) P-C4' energy: -67.997 flat angles C4'-P-C4' energy: -91.628 flat angles P-C4'-P energy: -51.353 tors. eta vs tors. theta energy: -90.809 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1246.165891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.165891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.205315 (E_RNA) where: Base-Base interactions energy: -875.079 where: short stacking energy: -338.852 Base-Backbone interact. energy: -0.634 local terms energy: -383.491906 where: bonds (distance) C4'-P energy: -84.397 bonds (distance) P-C4' energy: -80.460 flat angles C4'-P-C4' energy: -82.211 flat angles P-C4'-P energy: -50.030 tors. eta vs tors. theta energy: -86.393 Dist. restrs. and SS energy: 13.039 (S_DIST_RNA) chem. 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: -1201.103654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.103654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.545146 (E_RNA) where: Base-Base interactions energy: -854.785 where: short stacking energy: -337.137 Base-Backbone interact. energy: 0.660 local terms energy: -349.419793 where: bonds (distance) C4'-P energy: -64.886 bonds (distance) P-C4' energy: -74.880 flat angles C4'-P-C4' energy: -90.415 flat angles P-C4'-P energy: -49.541 tors. eta vs tors. theta energy: -69.698 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1120.302720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.302720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.310156 (E_RNA) where: Base-Base interactions energy: -788.692 where: short stacking energy: -309.433 Base-Backbone interact. energy: -2.335 local terms energy: -346.283021 where: bonds (distance) C4'-P energy: -61.689 bonds (distance) P-C4' energy: -91.359 flat angles C4'-P-C4' energy: -68.239 flat angles P-C4'-P energy: -50.737 tors. eta vs tors. theta energy: -74.259 Dist. restrs. and SS energy: 17.007 (S_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: 450 Temperature: 1.350000 Total energy: -910.834441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.834441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.318354 (E_RNA) where: Base-Base interactions energy: -612.183 where: short stacking energy: -232.399 Base-Backbone interact. energy: -0.934 local terms energy: -312.201665 where: bonds (distance) C4'-P energy: -78.552 bonds (distance) P-C4' energy: -70.419 flat angles C4'-P-C4' energy: -71.434 flat angles P-C4'-P energy: -51.017 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 14.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1604.045714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.045714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.028821 (E_RNA) where: Base-Base interactions energy: -1141.734 where: short stacking energy: -451.075 Base-Backbone interact. energy: -0.425 local terms energy: -465.870066 where: bonds (distance) C4'-P energy: -81.609 bonds (distance) P-C4' energy: -95.140 flat angles C4'-P-C4' energy: -96.289 flat angles P-C4'-P energy: -68.142 tors. eta vs tors. theta energy: -124.691 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1622.956120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.956120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.880039 (E_RNA) where: Base-Base interactions energy: -1135.140 where: short stacking energy: -448.127 Base-Backbone interact. energy: -1.865 local terms energy: -486.874430 where: bonds (distance) C4'-P energy: -92.240 bonds (distance) P-C4' energy: -92.803 flat angles C4'-P-C4' energy: -103.362 flat angles P-C4'-P energy: -69.041 tors. eta vs tors. theta energy: -129.428 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1525.313703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.313703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.496564 (E_RNA) where: Base-Base interactions energy: -1076.322 where: short stacking energy: -427.319 Base-Backbone interact. energy: -4.294 local terms energy: -445.881004 where: bonds (distance) C4'-P energy: -78.295 bonds (distance) P-C4' energy: -90.844 flat angles C4'-P-C4' energy: -94.641 flat angles P-C4'-P energy: -68.960 tors. eta vs tors. theta energy: -113.141 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1429.055386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.055386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.428261 (E_RNA) where: Base-Base interactions energy: -997.032 where: short stacking energy: -367.698 Base-Backbone interact. energy: -4.021 local terms energy: -429.375288 where: bonds (distance) C4'-P energy: -92.820 bonds (distance) P-C4' energy: -90.239 flat angles C4'-P-C4' energy: -87.786 flat angles P-C4'-P energy: -66.810 tors. eta vs tors. theta energy: -91.720 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1358.765832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.765832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.685879 (E_RNA) where: Base-Base interactions energy: -931.918 where: short stacking energy: -354.116 Base-Backbone interact. energy: -2.032 local terms energy: -425.735881 where: bonds (distance) C4'-P energy: -88.180 bonds (distance) P-C4' energy: -94.337 flat angles C4'-P-C4' energy: -94.274 flat angles P-C4'-P energy: -57.856 tors. eta vs tors. theta energy: -91.088 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1358.148312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.148312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.022910 (E_RNA) where: Base-Base interactions energy: -977.008 where: short stacking energy: -359.341 Base-Backbone interact. energy: -2.381 local terms energy: -382.634629 where: bonds (distance) C4'-P energy: -82.118 bonds (distance) P-C4' energy: -66.677 flat angles C4'-P-C4' energy: -95.142 flat angles P-C4'-P energy: -46.941 tors. eta vs tors. theta energy: -91.758 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1290.933165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.933165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.940782 (E_RNA) where: Base-Base interactions energy: -905.956 where: short stacking energy: -363.573 Base-Backbone interact. energy: -3.080 local terms energy: -388.904878 where: bonds (distance) C4'-P energy: -82.184 bonds (distance) P-C4' energy: -68.955 flat angles C4'-P-C4' energy: -90.902 flat angles P-C4'-P energy: -55.884 tors. eta vs tors. theta energy: -90.981 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1133.297833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.297833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.124320 (E_RNA) where: Base-Base interactions energy: -780.695 where: short stacking energy: -310.496 Base-Backbone interact. energy: 8.621 local terms energy: -372.050667 where: bonds (distance) C4'-P energy: -91.166 bonds (distance) P-C4' energy: -78.798 flat angles C4'-P-C4' energy: -79.190 flat angles P-C4'-P energy: -46.722 tors. eta vs tors. theta energy: -76.174 Dist. restrs. and SS energy: 10.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1136.146033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.146033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.189808 (E_RNA) where: Base-Base interactions energy: -828.334 where: short stacking energy: -312.741 Base-Backbone interact. energy: 0.155 local terms energy: -310.011523 where: bonds (distance) C4'-P energy: -63.314 bonds (distance) P-C4' energy: -73.482 flat angles C4'-P-C4' energy: -66.086 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -72.614 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: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -964.993110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.993110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.590479 (E_RNA) where: Base-Base interactions energy: -657.216 where: short stacking energy: -248.864 Base-Backbone interact. energy: 0.720 local terms energy: -317.094609 where: bonds (distance) C4'-P energy: -59.239 bonds (distance) P-C4' energy: -82.127 flat angles C4'-P-C4' energy: -87.384 flat angles P-C4'-P energy: -51.612 tors. eta vs tors. theta energy: -36.733 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: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1616.413692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.413692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.057760 (E_RNA) where: Base-Base interactions energy: -1143.742 where: short stacking energy: -438.107 Base-Backbone interact. energy: 1.415 local terms energy: -474.730801 where: bonds (distance) C4'-P energy: -96.878 bonds (distance) P-C4' energy: -85.950 flat angles C4'-P-C4' energy: -99.880 flat angles P-C4'-P energy: -64.448 tors. eta vs tors. theta energy: -127.575 Dist. restrs. and SS energy: 0.644 (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: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1573.249107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.249107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.693641 (E_RNA) where: Base-Base interactions energy: -1095.728 where: short stacking energy: -441.550 Base-Backbone interact. energy: -1.413 local terms energy: -480.553311 where: bonds (distance) C4'-P energy: -93.464 bonds (distance) P-C4' energy: -90.322 flat angles C4'-P-C4' energy: -99.769 flat angles P-C4'-P energy: -69.408 tors. eta vs tors. theta energy: -127.590 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1537.794598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.794598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.018553 (E_RNA) where: Base-Base interactions energy: -1099.951 where: short stacking energy: -436.442 Base-Backbone interact. energy: 2.992 local terms energy: -442.059303 where: bonds (distance) C4'-P energy: -79.408 bonds (distance) P-C4' energy: -85.927 flat angles C4'-P-C4' energy: -92.795 flat angles P-C4'-P energy: -65.414 tors. eta vs tors. theta energy: -118.516 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: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1436.255651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.255651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.725421 (E_RNA) where: Base-Base interactions energy: -1002.211 where: short stacking energy: -394.215 Base-Backbone interact. energy: -2.565 local terms energy: -431.948898 where: bonds (distance) C4'-P energy: -80.708 bonds (distance) P-C4' energy: -91.779 flat angles C4'-P-C4' energy: -88.896 flat angles P-C4'-P energy: -58.287 tors. eta vs tors. theta energy: -112.279 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1384.033778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.033778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.864319 (E_RNA) where: Base-Base interactions energy: -966.694 where: short stacking energy: -383.387 Base-Backbone interact. energy: 4.319 local terms energy: -423.489112 where: bonds (distance) C4'-P energy: -73.078 bonds (distance) P-C4' energy: -94.886 flat angles C4'-P-C4' energy: -90.272 flat angles P-C4'-P energy: -63.469 tors. eta vs tors. theta energy: -101.785 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: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1404.391591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.391591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.677277 (E_RNA) where: Base-Base interactions energy: -994.108 where: short stacking energy: -362.851 Base-Backbone interact. energy: 1.414 local terms energy: -414.983259 where: bonds (distance) C4'-P energy: -84.545 bonds (distance) P-C4' energy: -76.740 flat angles C4'-P-C4' energy: -94.181 flat angles P-C4'-P energy: -56.805 tors. eta vs tors. theta energy: -102.711 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1237.402068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.402068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.246445 (E_RNA) where: Base-Base interactions energy: -855.429 where: short stacking energy: -371.435 Base-Backbone interact. energy: -0.336 local terms energy: -396.481519 where: bonds (distance) C4'-P energy: -70.530 bonds (distance) P-C4' energy: -90.571 flat angles C4'-P-C4' energy: -80.005 flat angles P-C4'-P energy: -58.147 tors. eta vs tors. theta energy: -97.228 Dist. restrs. and SS energy: 14.844 (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: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1158.897425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.897425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.129802 (E_RNA) where: Base-Base interactions energy: -806.589 where: short stacking energy: -314.463 Base-Backbone interact. energy: -1.436 local terms energy: -364.105576 where: bonds (distance) C4'-P energy: -72.941 bonds (distance) P-C4' energy: -77.579 flat angles C4'-P-C4' energy: -91.806 flat angles P-C4'-P energy: -48.273 tors. eta vs tors. theta energy: -73.506 Dist. restrs. and SS energy: 13.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1166.995656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.995656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.252604 (E_RNA) where: Base-Base interactions energy: -821.843 where: short stacking energy: -335.695 Base-Backbone interact. energy: -3.534 local terms energy: -347.875137 where: bonds (distance) C4'-P energy: -62.933 bonds (distance) P-C4' energy: -86.164 flat angles C4'-P-C4' energy: -72.399 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -83.004 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -984.554693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.554693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.917347 (E_RNA) where: Base-Base interactions energy: -668.261 where: short stacking energy: -275.513 Base-Backbone interact. energy: 1.655 local terms energy: -334.311020 where: bonds (distance) C4'-P energy: -77.139 bonds (distance) P-C4' energy: -75.197 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -61.151 Dist. restrs. and SS energy: 16.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1623.965942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.965942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.736574 (E_RNA) where: Base-Base interactions energy: -1127.311 where: short stacking energy: -451.480 Base-Backbone interact. energy: -0.947 local terms energy: -496.479348 where: bonds (distance) C4'-P energy: -92.379 bonds (distance) P-C4' energy: -101.545 flat angles C4'-P-C4' energy: -109.238 flat angles P-C4'-P energy: -66.496 tors. eta vs tors. theta energy: -126.820 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1565.112685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.112685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.632557 (E_RNA) where: Base-Base interactions energy: -1112.466 where: short stacking energy: -433.373 Base-Backbone interact. energy: 1.417 local terms energy: -455.583382 where: bonds (distance) C4'-P energy: -89.046 bonds (distance) P-C4' energy: -85.461 flat angles C4'-P-C4' energy: -103.251 flat angles P-C4'-P energy: -65.397 tors. eta vs tors. theta energy: -112.429 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: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1572.748933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.748933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.256890 (E_RNA) where: Base-Base interactions energy: -1117.622 where: short stacking energy: -442.319 Base-Backbone interact. energy: -1.650 local terms energy: -457.984212 where: bonds (distance) C4'-P energy: -68.948 bonds (distance) P-C4' energy: -89.739 flat angles C4'-P-C4' energy: -104.966 flat angles P-C4'-P energy: -59.845 tors. eta vs tors. theta energy: -134.486 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1448.816241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.816241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.444522 (E_RNA) where: Base-Base interactions energy: -1026.127 where: short stacking energy: -414.236 Base-Backbone interact. energy: -3.544 local terms energy: -419.773586 where: bonds (distance) C4'-P energy: -79.600 bonds (distance) P-C4' energy: -97.858 flat angles C4'-P-C4' energy: -91.274 flat angles P-C4'-P energy: -53.877 tors. eta vs tors. theta energy: -97.165 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1364.357110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.357110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.964681 (E_RNA) where: Base-Base interactions energy: -947.479 where: short stacking energy: -367.746 Base-Backbone interact. energy: -2.725 local terms energy: -415.760646 where: bonds (distance) C4'-P energy: -94.423 bonds (distance) P-C4' energy: -87.730 flat angles C4'-P-C4' energy: -99.492 flat angles P-C4'-P energy: -46.938 tors. eta vs tors. theta energy: -87.179 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1372.709729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.709729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.168491 (E_RNA) where: Base-Base interactions energy: -963.553 where: short stacking energy: -375.609 Base-Backbone interact. energy: 1.870 local terms energy: -412.485790 where: bonds (distance) C4'-P energy: -98.234 bonds (distance) P-C4' energy: -66.149 flat angles C4'-P-C4' energy: -94.668 flat angles P-C4'-P energy: -52.224 tors. eta vs tors. theta energy: -101.210 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1230.796386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.796386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.994050 (E_RNA) where: Base-Base interactions energy: -870.358 where: short stacking energy: -377.732 Base-Backbone interact. energy: -1.385 local terms energy: -366.251514 where: bonds (distance) C4'-P energy: -78.576 bonds (distance) P-C4' energy: -76.020 flat angles C4'-P-C4' energy: -76.153 flat angles P-C4'-P energy: -45.726 tors. eta vs tors. theta energy: -89.777 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1162.572371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.572371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.363562 (E_RNA) where: Base-Base interactions energy: -845.273 where: short stacking energy: -316.797 Base-Backbone interact. energy: 10.966 local terms energy: -333.056624 where: bonds (distance) C4'-P energy: -66.296 bonds (distance) P-C4' energy: -70.146 flat angles C4'-P-C4' energy: -80.953 flat angles P-C4'-P energy: -48.391 tors. eta vs tors. theta energy: -67.271 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1133.667558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.667558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.337919 (E_RNA) where: Base-Base interactions energy: -776.801 where: short stacking energy: -317.337 Base-Backbone interact. energy: -1.586 local terms energy: -364.950656 where: bonds (distance) C4'-P energy: -73.633 bonds (distance) P-C4' energy: -80.900 flat angles C4'-P-C4' energy: -86.432 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -81.096 Dist. restrs. and SS energy: 9.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -947.505781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.505781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.687941 (E_RNA) where: Base-Base interactions energy: -636.524 where: short stacking energy: -254.663 Base-Backbone interact. energy: 1.925 local terms energy: -327.088506 where: bonds (distance) C4'-P energy: -64.419 bonds (distance) P-C4' energy: -71.548 flat angles C4'-P-C4' energy: -92.243 flat angles P-C4'-P energy: -49.973 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 14.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1627.115660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.115660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.362780 (E_RNA) where: Base-Base interactions energy: -1148.357 where: short stacking energy: -445.371 Base-Backbone interact. energy: -2.688 local terms energy: -476.317915 where: bonds (distance) C4'-P energy: -86.033 bonds (distance) P-C4' energy: -90.583 flat angles C4'-P-C4' energy: -108.384 flat angles P-C4'-P energy: -69.869 tors. eta vs tors. theta energy: -121.449 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1564.131299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.131299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.281360 (E_RNA) where: Base-Base interactions energy: -1103.204 where: short stacking energy: -437.325 Base-Backbone interact. energy: -2.669 local terms energy: -459.408755 where: bonds (distance) C4'-P energy: -92.669 bonds (distance) P-C4' energy: -89.168 flat angles C4'-P-C4' energy: -91.708 flat angles P-C4'-P energy: -66.165 tors. eta vs tors. theta energy: -119.698 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1547.824074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.824074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.480699 (E_RNA) where: Base-Base interactions energy: -1084.106 where: short stacking energy: -442.852 Base-Backbone interact. energy: 0.070 local terms energy: -468.444426 where: bonds (distance) C4'-P energy: -89.060 bonds (distance) P-C4' energy: -88.414 flat angles C4'-P-C4' energy: -99.410 flat angles P-C4'-P energy: -62.169 tors. eta vs tors. theta energy: -129.392 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1439.047572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.047572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.848709 (E_RNA) where: Base-Base interactions energy: -1030.509 where: short stacking energy: -406.323 Base-Backbone interact. energy: -1.397 local terms energy: -407.942595 where: bonds (distance) C4'-P energy: -70.618 bonds (distance) P-C4' energy: -78.541 flat angles C4'-P-C4' energy: -95.758 flat angles P-C4'-P energy: -58.860 tors. eta vs tors. theta energy: -104.166 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1361.217065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.217065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.668359 (E_RNA) where: Base-Base interactions energy: -988.502 where: short stacking energy: -371.827 Base-Backbone interact. energy: 1.515 local terms energy: -375.680967 where: bonds (distance) C4'-P energy: -77.365 bonds (distance) P-C4' energy: -76.183 flat angles C4'-P-C4' energy: -76.696 flat angles P-C4'-P energy: -51.419 tors. eta vs tors. theta energy: -94.018 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1337.649286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.649286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.727479 (E_RNA) where: Base-Base interactions energy: -916.219 where: short stacking energy: -358.204 Base-Backbone interact. energy: -1.775 local terms energy: -420.733840 where: bonds (distance) C4'-P energy: -91.510 bonds (distance) P-C4' energy: -84.417 flat angles C4'-P-C4' energy: -93.355 flat angles P-C4'-P energy: -54.322 tors. eta vs tors. theta energy: -97.129 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1259.921586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.921586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.700085 (E_RNA) where: Base-Base interactions energy: -884.501 where: short stacking energy: -327.316 Base-Backbone interact. energy: -2.053 local terms energy: -374.145911 where: bonds (distance) C4'-P energy: -81.365 bonds (distance) P-C4' energy: -67.676 flat angles C4'-P-C4' energy: -85.401 flat angles P-C4'-P energy: -57.021 tors. eta vs tors. theta energy: -82.682 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1188.683397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.683397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.274623 (E_RNA) where: Base-Base interactions energy: -832.652 where: short stacking energy: -342.082 Base-Backbone interact. energy: 1.414 local terms energy: -367.035815 where: bonds (distance) C4'-P energy: -62.060 bonds (distance) P-C4' energy: -86.966 flat angles C4'-P-C4' energy: -85.590 flat angles P-C4'-P energy: -56.503 tors. eta vs tors. theta energy: -75.916 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1122.120538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.120538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.172650 (E_RNA) where: Base-Base interactions energy: -785.738 where: short stacking energy: -306.000 Base-Backbone interact. energy: -3.511 local terms energy: -350.923194 where: bonds (distance) C4'-P energy: -65.306 bonds (distance) P-C4' energy: -78.696 flat angles C4'-P-C4' energy: -87.119 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -77.114 Dist. restrs. and SS energy: 18.052 (S_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: 454 Temperature: 1.350000 Total energy: -947.027849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.027849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.713780 (E_RNA) where: Base-Base interactions energy: -661.897 where: short stacking energy: -258.725 Base-Backbone interact. energy: 1.041 local terms energy: -303.858700 where: bonds (distance) C4'-P energy: -70.963 bonds (distance) P-C4' energy: -77.763 flat angles C4'-P-C4' energy: -80.932 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 17.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1632.333612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.333612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.978470 (E_RNA) where: Base-Base interactions energy: -1151.599 where: short stacking energy: -461.414 Base-Backbone interact. energy: -1.367 local terms energy: -480.012043 where: bonds (distance) C4'-P energy: -87.285 bonds (distance) P-C4' energy: -95.296 flat angles C4'-P-C4' energy: -101.732 flat angles P-C4'-P energy: -63.425 tors. eta vs tors. theta energy: -132.273 Dist. restrs. and SS energy: 0.645 (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: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1590.031529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.031529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.501981 (E_RNA) where: Base-Base interactions energy: -1103.896 where: short stacking energy: -446.708 Base-Backbone interact. energy: -1.658 local terms energy: -487.947613 where: bonds (distance) C4'-P energy: -99.306 bonds (distance) P-C4' energy: -90.182 flat angles C4'-P-C4' energy: -91.237 flat angles P-C4'-P energy: -77.071 tors. eta vs tors. theta energy: -130.151 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: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1537.434690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.434690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.132626 (E_RNA) where: Base-Base interactions energy: -1089.660 where: short stacking energy: -414.136 Base-Backbone interact. energy: -3.342 local terms energy: -446.131111 where: bonds (distance) C4'-P energy: -82.793 bonds (distance) P-C4' energy: -91.226 flat angles C4'-P-C4' energy: -108.844 flat angles P-C4'-P energy: -49.618 tors. eta vs tors. theta energy: -113.650 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1433.541209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.541209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.033581 (E_RNA) where: Base-Base interactions energy: -1022.311 where: short stacking energy: -400.041 Base-Backbone interact. energy: -2.652 local terms energy: -409.070857 where: bonds (distance) C4'-P energy: -76.248 bonds (distance) P-C4' energy: -84.410 flat angles C4'-P-C4' energy: -96.487 flat angles P-C4'-P energy: -58.633 tors. eta vs tors. theta energy: -93.293 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1379.763872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.763872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.516793 (E_RNA) where: Base-Base interactions energy: -990.854 where: short stacking energy: -383.634 Base-Backbone interact. energy: -0.695 local terms energy: -391.967803 where: bonds (distance) C4'-P energy: -76.846 bonds (distance) P-C4' energy: -62.789 flat angles C4'-P-C4' energy: -94.702 flat angles P-C4'-P energy: -64.578 tors. eta vs tors. theta energy: -93.052 Dist. restrs. and SS energy: 3.753 (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: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1329.755244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.755244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.128614 (E_RNA) where: Base-Base interactions energy: -932.060 where: short stacking energy: -347.689 Base-Backbone interact. energy: -0.316 local terms energy: -398.752587 where: bonds (distance) C4'-P energy: -76.165 bonds (distance) P-C4' energy: -95.264 flat angles C4'-P-C4' energy: -90.861 flat angles P-C4'-P energy: -45.803 tors. eta vs tors. theta energy: -90.659 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1240.363576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.363576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.166408 (E_RNA) where: Base-Base interactions energy: -862.935 where: short stacking energy: -334.651 Base-Backbone interact. energy: -2.601 local terms energy: -376.630566 where: bonds (distance) C4'-P energy: -75.204 bonds (distance) P-C4' energy: -91.615 flat angles C4'-P-C4' energy: -80.426 flat angles P-C4'-P energy: -54.307 tors. eta vs tors. theta energy: -75.078 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1151.772490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.772490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.819029 (E_RNA) where: Base-Base interactions energy: -779.454 where: short stacking energy: -308.806 Base-Backbone interact. energy: -2.591 local terms energy: -382.774491 where: bonds (distance) C4'-P energy: -84.884 bonds (distance) P-C4' energy: -87.368 flat angles C4'-P-C4' energy: -85.594 flat angles P-C4'-P energy: -46.645 tors. eta vs tors. theta energy: -78.283 Dist. restrs. and SS energy: 13.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1240.856081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.856081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.696632 (E_RNA) where: Base-Base interactions energy: -867.364 where: short stacking energy: -336.903 Base-Backbone interact. energy: -0.767 local terms energy: -379.564818 where: bonds (distance) C4'-P energy: -78.672 bonds (distance) P-C4' energy: -68.216 flat angles C4'-P-C4' energy: -80.196 flat angles P-C4'-P energy: -58.169 tors. eta vs tors. theta energy: -94.311 Dist. restrs. and SS energy: 6.841 (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: 455 Temperature: 1.350000 Total energy: -956.067418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.067418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.825608 (E_RNA) where: Base-Base interactions energy: -671.483 where: short stacking energy: -292.463 Base-Backbone interact. energy: -0.739 local terms energy: -298.604066 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -73.037 flat angles C4'-P-C4' energy: -77.680 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -60.833 Dist. restrs. and SS energy: 14.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1632.003619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.003619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.274226 (E_RNA) where: Base-Base interactions energy: -1125.167 where: short stacking energy: -461.143 Base-Backbone interact. energy: -1.783 local terms energy: -506.323996 where: bonds (distance) C4'-P energy: -89.475 bonds (distance) P-C4' energy: -95.048 flat angles C4'-P-C4' energy: -109.293 flat angles P-C4'-P energy: -79.692 tors. eta vs tors. theta energy: -132.816 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1642.671889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.671889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.868936 (E_RNA) where: Base-Base interactions energy: -1155.634 where: short stacking energy: -461.274 Base-Backbone interact. energy: -2.939 local terms energy: -486.295710 where: bonds (distance) C4'-P energy: -103.597 bonds (distance) P-C4' energy: -88.130 flat angles C4'-P-C4' energy: -99.972 flat angles P-C4'-P energy: -62.066 tors. eta vs tors. theta energy: -132.531 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: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1473.513683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.513683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.503820 (E_RNA) where: Base-Base interactions energy: -1044.962 where: short stacking energy: -414.522 Base-Backbone interact. energy: -2.326 local terms energy: -427.216068 where: bonds (distance) C4'-P energy: -83.446 bonds (distance) P-C4' energy: -84.222 flat angles C4'-P-C4' energy: -103.518 flat angles P-C4'-P energy: -52.878 tors. eta vs tors. theta energy: -103.153 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1485.875833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.875833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.746633 (E_RNA) where: Base-Base interactions energy: -1051.014 where: short stacking energy: -378.143 Base-Backbone interact. energy: 1.445 local terms energy: -437.178305 where: bonds (distance) C4'-P energy: -85.861 bonds (distance) P-C4' energy: -87.044 flat angles C4'-P-C4' energy: -99.018 flat angles P-C4'-P energy: -61.068 tors. eta vs tors. theta energy: -104.188 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1358.074287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.074287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.233155 (E_RNA) where: Base-Base interactions energy: -941.605 where: short stacking energy: -376.418 Base-Backbone interact. energy: -2.032 local terms energy: -415.595836 where: bonds (distance) C4'-P energy: -80.090 bonds (distance) P-C4' energy: -91.586 flat angles C4'-P-C4' energy: -89.699 flat angles P-C4'-P energy: -68.708 tors. eta vs tors. theta energy: -85.512 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: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1306.257630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.257630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.782511 (E_RNA) where: Base-Base interactions energy: -918.545 where: short stacking energy: -359.117 Base-Backbone interact. energy: -2.945 local terms energy: -388.292338 where: bonds (distance) C4'-P energy: -74.018 bonds (distance) P-C4' energy: -76.481 flat angles C4'-P-C4' energy: -86.552 flat angles P-C4'-P energy: -70.913 tors. eta vs tors. theta energy: -80.328 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: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1256.911516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.911516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.118176 (E_RNA) where: Base-Base interactions energy: -900.705 where: short stacking energy: -352.205 Base-Backbone interact. energy: 0.691 local terms energy: -358.104319 where: bonds (distance) C4'-P energy: -68.454 bonds (distance) P-C4' energy: -76.990 flat angles C4'-P-C4' energy: -87.767 flat angles P-C4'-P energy: -47.795 tors. eta vs tors. theta energy: -77.098 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1177.384854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.384854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.041664 (E_RNA) where: Base-Base interactions energy: -810.992 where: short stacking energy: -327.994 Base-Backbone interact. energy: 1.632 local terms energy: -384.682231 where: bonds (distance) C4'-P energy: -75.036 bonds (distance) P-C4' energy: -70.883 flat angles C4'-P-C4' energy: -89.471 flat angles P-C4'-P energy: -58.283 tors. eta vs tors. theta energy: -91.009 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: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1114.867545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.867545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.607935 (E_RNA) where: Base-Base interactions energy: -825.255 where: short stacking energy: -304.114 Base-Backbone interact. energy: -1.402 local terms energy: -295.950456 where: bonds (distance) C4'-P energy: -62.180 bonds (distance) P-C4' energy: -65.395 flat angles C4'-P-C4' energy: -66.821 flat angles P-C4'-P energy: -42.748 tors. eta vs tors. theta energy: -58.807 Dist. restrs. and SS energy: 7.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -926.169782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.169782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.747081 (E_RNA) where: Base-Base interactions energy: -609.731 where: short stacking energy: -244.958 Base-Backbone interact. energy: 0.283 local terms energy: -331.299075 where: bonds (distance) C4'-P energy: -83.942 bonds (distance) P-C4' energy: -84.399 flat angles C4'-P-C4' energy: -63.464 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -57.006 Dist. restrs. and SS energy: 14.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1630.125233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.125233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.290980 (E_RNA) where: Base-Base interactions energy: -1154.541 where: short stacking energy: -469.299 Base-Backbone interact. energy: 0.632 local terms energy: -477.381875 where: bonds (distance) C4'-P energy: -82.668 bonds (distance) P-C4' energy: -88.640 flat angles C4'-P-C4' energy: -106.803 flat angles P-C4'-P energy: -66.905 tors. eta vs tors. theta energy: -132.366 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: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1621.458408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.458408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.036793 (E_RNA) where: Base-Base interactions energy: -1134.655 where: short stacking energy: -440.231 Base-Backbone interact. energy: 2.801 local terms energy: -493.182587 where: bonds (distance) C4'-P energy: -92.557 bonds (distance) P-C4' energy: -96.614 flat angles C4'-P-C4' energy: -103.995 flat angles P-C4'-P energy: -71.550 tors. eta vs tors. theta energy: -128.466 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1507.276037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.276037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.568896 (E_RNA) where: Base-Base interactions energy: -1045.920 where: short stacking energy: -425.163 Base-Backbone interact. energy: -3.936 local terms energy: -457.712498 where: bonds (distance) C4'-P energy: -89.315 bonds (distance) P-C4' energy: -91.750 flat angles C4'-P-C4' energy: -95.494 flat angles P-C4'-P energy: -65.756 tors. eta vs tors. theta energy: -115.397 Dist. restrs. and SS energy: 0.293 (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: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1516.446460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.446460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.912218 (E_RNA) where: Base-Base interactions energy: -1088.353 where: short stacking energy: -400.171 Base-Backbone interact. energy: 2.554 local terms energy: -432.113451 where: bonds (distance) C4'-P energy: -87.470 bonds (distance) P-C4' energy: -78.928 flat angles C4'-P-C4' energy: -93.480 flat angles P-C4'-P energy: -65.987 tors. eta vs tors. theta energy: -106.249 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1398.987145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.987145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.461357 (E_RNA) where: Base-Base interactions energy: -974.875 where: short stacking energy: -390.774 Base-Backbone interact. energy: -2.724 local terms energy: -422.862946 where: bonds (distance) C4'-P energy: -65.210 bonds (distance) P-C4' energy: -87.594 flat angles C4'-P-C4' energy: -94.770 flat angles P-C4'-P energy: -67.663 tors. eta vs tors. theta energy: -107.626 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1333.009307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.009307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.355201 (E_RNA) where: Base-Base interactions energy: -958.712 where: short stacking energy: -371.269 Base-Backbone interact. energy: -0.428 local terms energy: -377.214817 where: bonds (distance) C4'-P energy: -68.969 bonds (distance) P-C4' energy: -82.843 flat angles C4'-P-C4' energy: -76.749 flat angles P-C4'-P energy: -60.562 tors. eta vs tors. theta energy: -88.092 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1286.448819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.448819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.367085 (E_RNA) where: Base-Base interactions energy: -893.896 where: short stacking energy: -346.490 Base-Backbone interact. energy: -0.600 local terms energy: -392.870776 where: bonds (distance) C4'-P energy: -77.790 bonds (distance) P-C4' energy: -83.592 flat angles C4'-P-C4' energy: -81.089 flat angles P-C4'-P energy: -66.778 tors. eta vs tors. theta energy: -83.623 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1173.176039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.176039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.270832 (E_RNA) where: Base-Base interactions energy: -826.274 where: short stacking energy: -335.869 Base-Backbone interact. energy: 0.619 local terms energy: -358.615553 where: bonds (distance) C4'-P energy: -66.059 bonds (distance) P-C4' energy: -81.935 flat angles C4'-P-C4' energy: -79.144 flat angles P-C4'-P energy: -50.591 tors. eta vs tors. theta energy: -80.887 Dist. restrs. and SS energy: 11.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1091.751403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.751403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.414294 (E_RNA) where: Base-Base interactions energy: -754.521 where: short stacking energy: -303.156 Base-Backbone interact. energy: 0.636 local terms energy: -344.529156 where: bonds (distance) C4'-P energy: -73.776 bonds (distance) P-C4' energy: -69.387 flat angles C4'-P-C4' energy: -82.734 flat angles P-C4'-P energy: -56.972 tors. eta vs tors. theta energy: -61.660 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: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -978.713046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.713046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.108133 (E_RNA) where: Base-Base interactions energy: -650.516 where: short stacking energy: -263.378 Base-Backbone interact. energy: -0.725 local terms energy: -339.867229 where: bonds (distance) C4'-P energy: -78.160 bonds (distance) P-C4' energy: -82.109 flat angles C4'-P-C4' energy: -80.399 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -61.037 Dist. restrs. and SS energy: 12.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1648.796583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.796583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.478037 (E_RNA) where: Base-Base interactions energy: -1165.221 where: short stacking energy: -447.577 Base-Backbone interact. energy: -1.775 local terms energy: -482.482016 where: bonds (distance) C4'-P energy: -83.631 bonds (distance) P-C4' energy: -95.606 flat angles C4'-P-C4' energy: -111.160 flat angles P-C4'-P energy: -64.711 tors. eta vs tors. theta energy: -127.374 Dist. restrs. and SS energy: 0.681 (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: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1599.805656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.805656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.831201 (E_RNA) where: Base-Base interactions energy: -1129.965 where: short stacking energy: -450.468 Base-Backbone interact. energy: -3.125 local terms energy: -470.740916 where: bonds (distance) C4'-P energy: -89.587 bonds (distance) P-C4' energy: -87.027 flat angles C4'-P-C4' energy: -99.163 flat angles P-C4'-P energy: -65.801 tors. eta vs tors. theta energy: -129.163 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: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1570.996062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.996062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.812135 (E_RNA) where: Base-Base interactions energy: -1120.847 where: short stacking energy: -427.966 Base-Backbone interact. energy: -0.680 local terms energy: -451.284560 where: bonds (distance) C4'-P energy: -84.963 bonds (distance) P-C4' energy: -95.258 flat angles C4'-P-C4' energy: -97.688 flat angles P-C4'-P energy: -50.963 tors. eta vs tors. theta energy: -122.413 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: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1447.145716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.145716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.919706 (E_RNA) where: Base-Base interactions energy: -1008.649 where: short stacking energy: -405.736 Base-Backbone interact. energy: -1.502 local terms energy: -437.769154 where: bonds (distance) C4'-P energy: -86.206 bonds (distance) P-C4' energy: -92.683 flat angles C4'-P-C4' energy: -91.841 flat angles P-C4'-P energy: -56.372 tors. eta vs tors. theta energy: -110.666 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1371.380102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.380102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.302010 (E_RNA) where: Base-Base interactions energy: -962.688 where: short stacking energy: -361.660 Base-Backbone interact. energy: -2.493 local terms energy: -407.120836 where: bonds (distance) C4'-P energy: -75.767 bonds (distance) P-C4' energy: -77.643 flat angles C4'-P-C4' energy: -98.455 flat angles P-C4'-P energy: -65.771 tors. eta vs tors. theta energy: -89.484 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1339.955028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.955028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.838291 (E_RNA) where: Base-Base interactions energy: -941.166 where: short stacking energy: -376.479 Base-Backbone interact. energy: 3.246 local terms energy: -404.918167 where: bonds (distance) C4'-P energy: -75.957 bonds (distance) P-C4' energy: -93.526 flat angles C4'-P-C4' energy: -83.206 flat angles P-C4'-P energy: -53.154 tors. eta vs tors. theta energy: -99.075 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1254.677267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.677267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.570506 (E_RNA) where: Base-Base interactions energy: -897.089 where: short stacking energy: -329.745 Base-Backbone interact. energy: 3.119 local terms energy: -365.601122 where: bonds (distance) C4'-P energy: -82.340 bonds (distance) P-C4' energy: -75.015 flat angles C4'-P-C4' energy: -87.041 flat angles P-C4'-P energy: -46.829 tors. eta vs tors. theta energy: -74.376 Dist. restrs. and SS energy: 4.893 (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: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1135.133329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.133329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.943900 (E_RNA) where: Base-Base interactions energy: -770.968 where: short stacking energy: -342.086 Base-Backbone interact. energy: -0.686 local terms energy: -376.290043 where: bonds (distance) C4'-P energy: -70.396 bonds (distance) P-C4' energy: -90.722 flat angles C4'-P-C4' energy: -84.964 flat angles P-C4'-P energy: -45.567 tors. eta vs tors. theta energy: -84.642 Dist. restrs. and SS energy: 12.811 (S_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: 458 Temperature: 1.300000 Total energy: -1117.882825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.882825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.407543 (E_RNA) where: Base-Base interactions energy: -791.738 where: short stacking energy: -319.955 Base-Backbone interact. energy: 3.245 local terms energy: -346.914119 where: bonds (distance) C4'-P energy: -86.129 bonds (distance) P-C4' energy: -68.451 flat angles C4'-P-C4' energy: -77.485 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -69.193 Dist. restrs. and SS energy: 17.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -891.010134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.010134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.488904 (E_RNA) where: Base-Base interactions energy: -619.008 where: short stacking energy: -248.898 Base-Backbone interact. energy: -0.373 local terms energy: -294.107648 where: bonds (distance) C4'-P energy: -78.258 bonds (distance) P-C4' energy: -72.529 flat angles C4'-P-C4' energy: -70.759 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 22.479 (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: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1639.422841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.422841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.290690 (E_RNA) where: Base-Base interactions energy: -1160.287 where: short stacking energy: -456.514 Base-Backbone interact. energy: -2.864 local terms energy: -477.138738 where: bonds (distance) C4'-P energy: -98.590 bonds (distance) P-C4' energy: -91.917 flat angles C4'-P-C4' energy: -88.075 flat angles P-C4'-P energy: -61.730 tors. eta vs tors. theta energy: -136.827 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1611.012459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.012459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.358551 (E_RNA) where: Base-Base interactions energy: -1138.169 where: short stacking energy: -439.654 Base-Backbone interact. energy: -1.469 local terms energy: -475.720739 where: bonds (distance) C4'-P energy: -80.110 bonds (distance) P-C4' energy: -93.213 flat angles C4'-P-C4' energy: -102.555 flat angles P-C4'-P energy: -62.514 tors. eta vs tors. theta energy: -137.329 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1555.760724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.760724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.095359 (E_RNA) where: Base-Base interactions energy: -1115.770 where: short stacking energy: -419.939 Base-Backbone interact. energy: -3.666 local terms energy: -437.658678 where: bonds (distance) C4'-P energy: -87.740 bonds (distance) P-C4' energy: -76.776 flat angles C4'-P-C4' energy: -94.800 flat angles P-C4'-P energy: -58.072 tors. eta vs tors. theta energy: -120.271 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1433.359332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.359332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.305809 (E_RNA) where: Base-Base interactions energy: -1004.368 where: short stacking energy: -399.354 Base-Backbone interact. energy: -2.088 local terms energy: -427.850008 where: bonds (distance) C4'-P energy: -79.914 bonds (distance) P-C4' energy: -91.460 flat angles C4'-P-C4' energy: -92.647 flat angles P-C4'-P energy: -60.006 tors. eta vs tors. theta energy: -103.824 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1352.938757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.938757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.874055 (E_RNA) where: Base-Base interactions energy: -963.038 where: short stacking energy: -348.310 Base-Backbone interact. energy: -3.054 local terms energy: -387.781493 where: bonds (distance) C4'-P energy: -77.009 bonds (distance) P-C4' energy: -92.117 flat angles C4'-P-C4' energy: -92.082 flat angles P-C4'-P energy: -41.959 tors. eta vs tors. theta energy: -84.615 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1340.202486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.202486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.298292 (E_RNA) where: Base-Base interactions energy: -955.826 where: short stacking energy: -358.195 Base-Backbone interact. energy: -0.602 local terms energy: -385.870099 where: bonds (distance) C4'-P energy: -68.589 bonds (distance) P-C4' energy: -92.350 flat angles C4'-P-C4' energy: -86.413 flat angles P-C4'-P energy: -46.988 tors. eta vs tors. theta energy: -91.530 Dist. restrs. and SS energy: 2.096 (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: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1243.382985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.382985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.929743 (E_RNA) where: Base-Base interactions energy: -893.201 where: short stacking energy: -344.422 Base-Backbone interact. energy: 3.621 local terms energy: -358.349232 where: bonds (distance) C4'-P energy: -74.763 bonds (distance) P-C4' energy: -71.992 flat angles C4'-P-C4' energy: -80.767 flat angles P-C4'-P energy: -49.581 tors. eta vs tors. theta energy: -81.246 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1105.685654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.685654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.139924 (E_RNA) where: Base-Base interactions energy: -766.632 where: short stacking energy: -303.375 Base-Backbone interact. energy: 0.210 local terms energy: -355.717289 where: bonds (distance) C4'-P energy: -83.378 bonds (distance) P-C4' energy: -72.075 flat angles C4'-P-C4' energy: -79.136 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -73.162 Dist. restrs. and SS energy: 16.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1093.595105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.595105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.423897 (E_RNA) where: Base-Base interactions energy: -750.795 where: short stacking energy: -289.589 Base-Backbone interact. energy: 1.089 local terms energy: -357.717423 where: bonds (distance) C4'-P energy: -82.798 bonds (distance) P-C4' energy: -83.118 flat angles C4'-P-C4' energy: -73.493 flat angles P-C4'-P energy: -47.867 tors. eta vs tors. theta energy: -70.441 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: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -908.002651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.002651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.986063 (E_RNA) where: Base-Base interactions energy: -637.477 where: short stacking energy: -275.317 Base-Backbone interact. energy: -2.511 local terms energy: -282.997970 where: bonds (distance) C4'-P energy: -68.535 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -59.916 flat angles P-C4'-P energy: -41.646 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 14.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1659.913281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.913281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.630063 (E_RNA) where: Base-Base interactions energy: -1167.998 where: short stacking energy: -440.801 Base-Backbone interact. energy: 2.696 local terms energy: -495.327920 where: bonds (distance) C4'-P energy: -96.453 bonds (distance) P-C4' energy: -98.304 flat angles C4'-P-C4' energy: -103.607 flat angles P-C4'-P energy: -74.134 tors. eta vs tors. theta energy: -122.831 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1616.673234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.673234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.254350 (E_RNA) where: Base-Base interactions energy: -1141.555 where: short stacking energy: -431.673 Base-Backbone interact. energy: -3.068 local terms energy: -474.631824 where: bonds (distance) C4'-P energy: -93.873 bonds (distance) P-C4' energy: -95.604 flat angles C4'-P-C4' energy: -94.713 flat angles P-C4'-P energy: -68.968 tors. eta vs tors. theta energy: -121.473 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: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1578.974992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.974992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.858574 (E_RNA) where: Base-Base interactions energy: -1102.524 where: short stacking energy: -419.478 Base-Backbone interact. energy: -0.640 local terms energy: -477.694057 where: bonds (distance) C4'-P energy: -95.541 bonds (distance) P-C4' energy: -100.816 flat angles C4'-P-C4' energy: -96.773 flat angles P-C4'-P energy: -71.196 tors. eta vs tors. theta energy: -113.369 Dist. restrs. and SS energy: 1.884 (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: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1454.712475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.712475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.933628 (E_RNA) where: Base-Base interactions energy: -1012.041 where: short stacking energy: -412.046 Base-Backbone interact. energy: 0.147 local terms energy: -445.040240 where: bonds (distance) C4'-P energy: -93.529 bonds (distance) P-C4' energy: -90.477 flat angles C4'-P-C4' energy: -92.177 flat angles P-C4'-P energy: -57.940 tors. eta vs tors. theta energy: -110.917 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1408.667873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.667873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.445110 (E_RNA) where: Base-Base interactions energy: -992.261 where: short stacking energy: -378.357 Base-Backbone interact. energy: 1.738 local terms energy: -419.921964 where: bonds (distance) C4'-P energy: -85.455 bonds (distance) P-C4' energy: -81.451 flat angles C4'-P-C4' energy: -88.094 flat angles P-C4'-P energy: -61.194 tors. eta vs tors. theta energy: -103.729 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1300.952300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.952300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.201659 (E_RNA) where: Base-Base interactions energy: -897.921 where: short stacking energy: -350.579 Base-Backbone interact. energy: -0.994 local terms energy: -403.285827 where: bonds (distance) C4'-P energy: -82.118 bonds (distance) P-C4' energy: -91.515 flat angles C4'-P-C4' energy: -88.928 flat angles P-C4'-P energy: -61.168 tors. eta vs tors. theta energy: -79.558 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1239.216169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.216169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.448323 (E_RNA) where: Base-Base interactions energy: -856.368 where: short stacking energy: -353.161 Base-Backbone interact. energy: -1.719 local terms energy: -385.361532 where: bonds (distance) C4'-P energy: -76.933 bonds (distance) P-C4' energy: -83.668 flat angles C4'-P-C4' energy: -78.330 flat angles P-C4'-P energy: -62.479 tors. eta vs tors. theta energy: -83.951 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1122.793346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.793346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.278666 (E_RNA) where: Base-Base interactions energy: -791.972 where: short stacking energy: -322.171 Base-Backbone interact. energy: -1.481 local terms energy: -336.825484 where: bonds (distance) C4'-P energy: -80.716 bonds (distance) P-C4' energy: -79.578 flat angles C4'-P-C4' energy: -68.733 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -71.989 Dist. restrs. and SS energy: 7.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1125.771672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.771672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.380260 (E_RNA) where: Base-Base interactions energy: -798.879 where: short stacking energy: -307.754 Base-Backbone interact. energy: -0.436 local terms energy: -337.065735 where: bonds (distance) C4'-P energy: -80.094 bonds (distance) P-C4' energy: -64.914 flat angles C4'-P-C4' energy: -65.981 flat angles P-C4'-P energy: -54.448 tors. eta vs tors. theta energy: -71.628 Dist. restrs. and SS energy: 10.609 (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: 460 Temperature: 1.350000 Total energy: -947.528714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.528714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.789595 (E_RNA) where: Base-Base interactions energy: -664.223 where: short stacking energy: -273.275 Base-Backbone interact. energy: -1.676 local terms energy: -294.891051 where: bonds (distance) C4'-P energy: -57.477 bonds (distance) P-C4' energy: -64.014 flat angles C4'-P-C4' energy: -78.500 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -58.399 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: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1653.880469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.880469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.039945 (E_RNA) where: Base-Base interactions energy: -1167.061 where: short stacking energy: -440.937 Base-Backbone interact. energy: 0.807 local terms energy: -488.785834 where: bonds (distance) C4'-P energy: -93.417 bonds (distance) P-C4' energy: -94.753 flat angles C4'-P-C4' energy: -104.815 flat angles P-C4'-P energy: -67.768 tors. eta vs tors. theta energy: -128.032 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: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1561.895262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.895262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.267776 (E_RNA) where: Base-Base interactions energy: -1103.794 where: short stacking energy: -421.459 Base-Backbone interact. energy: -0.738 local terms energy: -458.735747 where: bonds (distance) C4'-P energy: -80.409 bonds (distance) P-C4' energy: -95.605 flat angles C4'-P-C4' energy: -105.132 flat angles P-C4'-P energy: -52.319 tors. eta vs tors. theta energy: -125.270 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1573.754860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.754860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.970426 (E_RNA) where: Base-Base interactions energy: -1120.678 where: short stacking energy: -432.517 Base-Backbone interact. energy: -1.672 local terms energy: -457.620737 where: bonds (distance) C4'-P energy: -79.977 bonds (distance) P-C4' energy: -97.598 flat angles C4'-P-C4' energy: -94.102 flat angles P-C4'-P energy: -58.871 tors. eta vs tors. theta energy: -127.073 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: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1425.681785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.681785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.520066 (E_RNA) where: Base-Base interactions energy: -1004.837 where: short stacking energy: -394.567 Base-Backbone interact. energy: -3.263 local terms energy: -418.420497 where: bonds (distance) C4'-P energy: -82.758 bonds (distance) P-C4' energy: -86.400 flat angles C4'-P-C4' energy: -89.596 flat angles P-C4'-P energy: -54.913 tors. eta vs tors. theta energy: -104.753 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: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1390.555473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.555473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.048728 (E_RNA) where: Base-Base interactions energy: -964.105 where: short stacking energy: -377.604 Base-Backbone interact. energy: -2.596 local terms energy: -425.347037 where: bonds (distance) C4'-P energy: -78.493 bonds (distance) P-C4' energy: -94.881 flat angles C4'-P-C4' energy: -95.124 flat angles P-C4'-P energy: -59.063 tors. eta vs tors. theta energy: -97.787 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: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1344.262743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.262743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.248232 (E_RNA) where: Base-Base interactions energy: -959.857 where: short stacking energy: -362.965 Base-Backbone interact. energy: -1.812 local terms energy: -383.578989 where: bonds (distance) C4'-P energy: -77.879 bonds (distance) P-C4' energy: -78.331 flat angles C4'-P-C4' energy: -87.670 flat angles P-C4'-P energy: -46.628 tors. eta vs tors. theta energy: -93.071 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1239.490227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.490227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.232338 (E_RNA) where: Base-Base interactions energy: -893.865 where: short stacking energy: -338.159 Base-Backbone interact. energy: 2.480 local terms energy: -357.847311 where: bonds (distance) C4'-P energy: -73.821 bonds (distance) P-C4' energy: -70.985 flat angles C4'-P-C4' energy: -92.835 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -75.188 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: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1204.443190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.443190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.762279 (E_RNA) where: Base-Base interactions energy: -853.014 where: short stacking energy: -350.753 Base-Backbone interact. energy: 0.201 local terms energy: -355.949424 where: bonds (distance) C4'-P energy: -64.204 bonds (distance) P-C4' energy: -75.653 flat angles C4'-P-C4' energy: -82.480 flat angles P-C4'-P energy: -47.593 tors. eta vs tors. theta energy: -86.020 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1094.026144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.026144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.505744 (E_RNA) where: Base-Base interactions energy: -745.718 where: short stacking energy: -299.703 Base-Backbone interact. energy: -0.471 local terms energy: -362.316822 where: bonds (distance) C4'-P energy: -59.730 bonds (distance) P-C4' energy: -95.598 flat angles C4'-P-C4' energy: -78.060 flat angles P-C4'-P energy: -58.707 tors. eta vs tors. theta energy: -70.222 Dist. restrs. and SS energy: 14.480 (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: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -939.935159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.935159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.137716 (E_RNA) where: Base-Base interactions energy: -646.203 where: short stacking energy: -251.739 Base-Backbone interact. energy: -1.080 local terms energy: -308.854125 where: bonds (distance) C4'-P energy: -71.435 bonds (distance) P-C4' energy: -82.142 flat angles C4'-P-C4' energy: -82.898 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 16.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1646.974090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.974090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.756505 (E_RNA) where: Base-Base interactions energy: -1158.282 where: short stacking energy: -450.121 Base-Backbone interact. energy: -1.272 local terms energy: -488.203176 where: bonds (distance) C4'-P energy: -99.203 bonds (distance) P-C4' energy: -85.734 flat angles C4'-P-C4' energy: -105.902 flat angles P-C4'-P energy: -66.410 tors. eta vs tors. theta energy: -130.954 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1575.639054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.639054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.422247 (E_RNA) where: Base-Base interactions energy: -1116.106 where: short stacking energy: -427.477 Base-Backbone interact. energy: 2.185 local terms energy: -462.500469 where: bonds (distance) C4'-P energy: -93.650 bonds (distance) P-C4' energy: -83.650 flat angles C4'-P-C4' energy: -103.511 flat angles P-C4'-P energy: -65.822 tors. eta vs tors. theta energy: -115.868 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1557.934954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.934954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.377900 (E_RNA) where: Base-Base interactions energy: -1109.215 where: short stacking energy: -428.253 Base-Backbone interact. energy: -1.597 local terms energy: -451.566223 where: bonds (distance) C4'-P energy: -80.483 bonds (distance) P-C4' energy: -81.899 flat angles C4'-P-C4' energy: -107.983 flat angles P-C4'-P energy: -61.586 tors. eta vs tors. theta energy: -119.615 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1435.394146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.394146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.670335 (E_RNA) where: Base-Base interactions energy: -999.687 where: short stacking energy: -407.891 Base-Backbone interact. energy: 0.289 local terms energy: -437.271937 where: bonds (distance) C4'-P energy: -79.107 bonds (distance) P-C4' energy: -101.446 flat angles C4'-P-C4' energy: -86.602 flat angles P-C4'-P energy: -56.786 tors. eta vs tors. theta energy: -113.331 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: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1358.484375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.484375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.458210 (E_RNA) where: Base-Base interactions energy: -948.398 where: short stacking energy: -380.985 Base-Backbone interact. energy: -0.591 local terms energy: -410.469616 where: bonds (distance) C4'-P energy: -76.733 bonds (distance) P-C4' energy: -90.354 flat angles C4'-P-C4' energy: -91.362 flat angles P-C4'-P energy: -60.688 tors. eta vs tors. theta energy: -91.334 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1341.158595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.158595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.400696 (E_RNA) where: Base-Base interactions energy: -931.551 where: short stacking energy: -367.190 Base-Backbone interact. energy: -6.702 local terms energy: -407.147981 where: bonds (distance) C4'-P energy: -80.001 bonds (distance) P-C4' energy: -83.924 flat angles C4'-P-C4' energy: -91.454 flat angles P-C4'-P energy: -57.357 tors. eta vs tors. theta energy: -94.412 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1164.671651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.671651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.788187 (E_RNA) where: Base-Base interactions energy: -801.612 where: short stacking energy: -320.416 Base-Backbone interact. energy: -0.384 local terms energy: -369.792198 where: bonds (distance) C4'-P energy: -79.840 bonds (distance) P-C4' energy: -75.779 flat angles C4'-P-C4' energy: -89.193 flat angles P-C4'-P energy: -62.339 tors. eta vs tors. theta energy: -62.642 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1223.154966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.154966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.698891 (E_RNA) where: Base-Base interactions energy: -856.874 where: short stacking energy: -338.808 Base-Backbone interact. energy: 4.213 local terms energy: -378.037770 where: bonds (distance) C4'-P energy: -70.938 bonds (distance) P-C4' energy: -93.964 flat angles C4'-P-C4' energy: -78.901 flat angles P-C4'-P energy: -57.499 tors. eta vs tors. theta energy: -76.736 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: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1104.560164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.560164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.125724 (E_RNA) where: Base-Base interactions energy: -783.814 where: short stacking energy: -313.584 Base-Backbone interact. energy: -0.024 local terms energy: -328.286853 where: bonds (distance) C4'-P energy: -73.415 bonds (distance) P-C4' energy: -69.010 flat angles C4'-P-C4' energy: -81.709 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -67.283 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -964.213482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.213482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.342997 (E_RNA) where: Base-Base interactions energy: -676.943 where: short stacking energy: -251.120 Base-Backbone interact. energy: 0.578 local terms energy: -297.977932 where: bonds (distance) C4'-P energy: -62.829 bonds (distance) P-C4' energy: -59.642 flat angles C4'-P-C4' energy: -76.940 flat angles P-C4'-P energy: -54.902 tors. eta vs tors. theta energy: -43.665 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: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1620.211422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.211422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.489047 (E_RNA) where: Base-Base interactions energy: -1141.018 where: short stacking energy: -455.175 Base-Backbone interact. energy: -0.818 local terms energy: -479.653620 where: bonds (distance) C4'-P energy: -92.275 bonds (distance) P-C4' energy: -92.431 flat angles C4'-P-C4' energy: -103.857 flat angles P-C4'-P energy: -71.938 tors. eta vs tors. theta energy: -119.153 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1570.689931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.689931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.666524 (E_RNA) where: Base-Base interactions energy: -1108.253 where: short stacking energy: -406.491 Base-Backbone interact. energy: -3.399 local terms energy: -461.014343 where: bonds (distance) C4'-P energy: -95.580 bonds (distance) P-C4' energy: -93.535 flat angles C4'-P-C4' energy: -91.670 flat angles P-C4'-P energy: -63.566 tors. eta vs tors. theta energy: -116.663 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1579.427709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.427709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.649301 (E_RNA) where: Base-Base interactions energy: -1121.764 where: short stacking energy: -440.065 Base-Backbone interact. energy: 1.008 local terms energy: -462.894039 where: bonds (distance) C4'-P energy: -96.771 bonds (distance) P-C4' energy: -91.918 flat angles C4'-P-C4' energy: -91.527 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -132.982 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: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1460.841126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.841126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.833331 (E_RNA) where: Base-Base interactions energy: -1026.853 where: short stacking energy: -433.006 Base-Backbone interact. energy: -2.634 local terms energy: -432.346439 where: bonds (distance) C4'-P energy: -87.726 bonds (distance) P-C4' energy: -76.951 flat angles C4'-P-C4' energy: -104.492 flat angles P-C4'-P energy: -54.781 tors. eta vs tors. theta energy: -108.396 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1360.154651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.154651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.736309 (E_RNA) where: Base-Base interactions energy: -968.046 where: short stacking energy: -383.821 Base-Backbone interact. energy: -2.242 local terms energy: -390.447890 where: bonds (distance) C4'-P energy: -81.718 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -94.159 flat angles P-C4'-P energy: -61.482 tors. eta vs tors. theta energy: -90.788 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1320.255947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.255947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.948274 (E_RNA) where: Base-Base interactions energy: -943.324 where: short stacking energy: -382.483 Base-Backbone interact. energy: 1.298 local terms energy: -380.922721 where: bonds (distance) C4'-P energy: -71.085 bonds (distance) P-C4' energy: -84.073 flat angles C4'-P-C4' energy: -79.255 flat angles P-C4'-P energy: -45.391 tors. eta vs tors. theta energy: -101.119 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: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1175.337410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.337410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.548490 (E_RNA) where: Base-Base interactions energy: -811.537 where: short stacking energy: -318.512 Base-Backbone interact. energy: 2.051 local terms energy: -373.062356 where: bonds (distance) C4'-P energy: -81.435 bonds (distance) P-C4' energy: -86.005 flat angles C4'-P-C4' energy: -80.799 flat angles P-C4'-P energy: -51.160 tors. eta vs tors. theta energy: -73.663 Dist. restrs. and SS energy: 7.211 (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: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1210.453846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.453846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.675363 (E_RNA) where: Base-Base interactions energy: -857.604 where: short stacking energy: -338.013 Base-Backbone interact. energy: -3.934 local terms energy: -357.137031 where: bonds (distance) C4'-P energy: -66.120 bonds (distance) P-C4' energy: -80.779 flat angles C4'-P-C4' energy: -72.844 flat angles P-C4'-P energy: -49.986 tors. eta vs tors. theta energy: -87.408 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: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1081.762796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.762796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.333392 (E_RNA) where: Base-Base interactions energy: -756.097 where: short stacking energy: -286.236 Base-Backbone interact. energy: -2.219 local terms energy: -337.017067 where: bonds (distance) C4'-P energy: -73.496 bonds (distance) P-C4' energy: -79.641 flat angles C4'-P-C4' energy: -79.662 flat angles P-C4'-P energy: -55.419 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 13.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1008.080538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.080538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.084127 (E_RNA) where: Base-Base interactions energy: -690.320 where: short stacking energy: -253.837 Base-Backbone interact. energy: 2.504 local terms energy: -339.267726 where: bonds (distance) C4'-P energy: -74.889 bonds (distance) P-C4' energy: -82.782 flat angles C4'-P-C4' energy: -75.606 flat angles P-C4'-P energy: -51.029 tors. eta vs tors. theta energy: -54.962 Dist. restrs. and SS energy: 19.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1631.379424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.379424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.822424 (E_RNA) where: Base-Base interactions energy: -1139.895 where: short stacking energy: -453.992 Base-Backbone interact. energy: -0.712 local terms energy: -492.215799 where: bonds (distance) C4'-P energy: -90.166 bonds (distance) P-C4' energy: -101.468 flat angles C4'-P-C4' energy: -101.475 flat angles P-C4'-P energy: -66.690 tors. eta vs tors. theta energy: -132.417 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: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1556.117637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.117637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.611468 (E_RNA) where: Base-Base interactions energy: -1088.939 where: short stacking energy: -417.484 Base-Backbone interact. energy: 0.612 local terms energy: -470.284371 where: bonds (distance) C4'-P energy: -93.936 bonds (distance) P-C4' energy: -95.350 flat angles C4'-P-C4' energy: -97.135 flat angles P-C4'-P energy: -70.565 tors. eta vs tors. theta energy: -113.298 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1572.479738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.479738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.062060 (E_RNA) where: Base-Base interactions energy: -1112.535 where: short stacking energy: -432.045 Base-Backbone interact. energy: -2.994 local terms energy: -460.533631 where: bonds (distance) C4'-P energy: -84.763 bonds (distance) P-C4' energy: -81.464 flat angles C4'-P-C4' energy: -99.789 flat angles P-C4'-P energy: -63.209 tors. eta vs tors. theta energy: -131.309 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: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1416.700533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.700533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.758637 (E_RNA) where: Base-Base interactions energy: -983.718 where: short stacking energy: -394.136 Base-Backbone interact. energy: -2.257 local terms energy: -431.783695 where: bonds (distance) C4'-P energy: -95.835 bonds (distance) P-C4' energy: -82.176 flat angles C4'-P-C4' energy: -96.038 flat angles P-C4'-P energy: -65.155 tors. eta vs tors. theta energy: -92.579 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1323.502017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.502017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.955604 (E_RNA) where: Base-Base interactions energy: -909.849 where: short stacking energy: -377.632 Base-Backbone interact. energy: 4.833 local terms energy: -423.940197 where: bonds (distance) C4'-P energy: -90.292 bonds (distance) P-C4' energy: -85.164 flat angles C4'-P-C4' energy: -92.960 flat angles P-C4'-P energy: -54.799 tors. eta vs tors. theta energy: -100.725 Dist. restrs. and SS energy: 5.454 (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: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1321.824150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.824150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.910190 (E_RNA) where: Base-Base interactions energy: -930.137 where: short stacking energy: -355.136 Base-Backbone interact. energy: 0.399 local terms energy: -393.172641 where: bonds (distance) C4'-P energy: -78.226 bonds (distance) P-C4' energy: -86.307 flat angles C4'-P-C4' energy: -95.082 flat angles P-C4'-P energy: -51.650 tors. eta vs tors. theta energy: -81.908 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1225.283509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.283509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.101785 (E_RNA) where: Base-Base interactions energy: -870.067 where: short stacking energy: -352.475 Base-Backbone interact. energy: 0.595 local terms energy: -362.629598 where: bonds (distance) C4'-P energy: -75.553 bonds (distance) P-C4' energy: -67.313 flat angles C4'-P-C4' energy: -82.457 flat angles P-C4'-P energy: -46.887 tors. eta vs tors. theta energy: -90.420 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: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1164.534492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.534492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.983956 (E_RNA) where: Base-Base interactions energy: -810.318 where: short stacking energy: -299.043 Base-Backbone interact. energy: -0.009 local terms energy: -363.657441 where: bonds (distance) C4'-P energy: -73.411 bonds (distance) P-C4' energy: -81.053 flat angles C4'-P-C4' energy: -82.832 flat angles P-C4'-P energy: -52.408 tors. eta vs tors. theta energy: -73.952 Dist. restrs. and SS energy: 9.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1119.166685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.166685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.422885 (E_RNA) where: Base-Base interactions energy: -790.414 where: short stacking energy: -308.486 Base-Backbone interact. energy: 2.946 local terms energy: -341.954455 where: bonds (distance) C4'-P energy: -56.208 bonds (distance) P-C4' energy: -82.263 flat angles C4'-P-C4' energy: -82.297 flat angles P-C4'-P energy: -51.197 tors. eta vs tors. theta energy: -69.989 Dist. restrs. and SS energy: 10.256 (S_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: 464 Temperature: 1.350000 Total energy: -1006.856916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.856916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.984658 (E_RNA) where: Base-Base interactions energy: -703.306 where: short stacking energy: -263.718 Base-Backbone interact. energy: 0.819 local terms energy: -316.497342 where: bonds (distance) C4'-P energy: -66.257 bonds (distance) P-C4' energy: -83.199 flat angles C4'-P-C4' energy: -68.260 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -69.374 Dist. restrs. and SS energy: 12.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1636.620394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.620394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.929052 (E_RNA) where: Base-Base interactions energy: -1171.364 where: short stacking energy: -469.492 Base-Backbone interact. energy: 0.024 local terms energy: -465.589314 where: bonds (distance) C4'-P energy: -92.098 bonds (distance) P-C4' energy: -86.281 flat angles C4'-P-C4' energy: -95.752 flat angles P-C4'-P energy: -64.050 tors. eta vs tors. theta energy: -127.409 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1591.076072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.076072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.177074 (E_RNA) where: Base-Base interactions energy: -1110.898 where: short stacking energy: -444.349 Base-Backbone interact. energy: -1.753 local terms energy: -484.526538 where: bonds (distance) C4'-P energy: -94.989 bonds (distance) P-C4' energy: -95.548 flat angles C4'-P-C4' energy: -101.253 flat angles P-C4'-P energy: -64.272 tors. eta vs tors. theta energy: -128.465 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1557.026220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.026220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.108470 (E_RNA) where: Base-Base interactions energy: -1107.310 where: short stacking energy: -417.906 Base-Backbone interact. energy: 1.203 local terms energy: -452.001577 where: bonds (distance) C4'-P energy: -84.413 bonds (distance) P-C4' energy: -97.815 flat angles C4'-P-C4' energy: -93.622 flat angles P-C4'-P energy: -63.122 tors. eta vs tors. theta energy: -113.030 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: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1433.226644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.226644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.706636 (E_RNA) where: Base-Base interactions energy: -998.145 where: short stacking energy: -401.062 Base-Backbone interact. energy: 1.365 local terms energy: -438.926546 where: bonds (distance) C4'-P energy: -98.529 bonds (distance) P-C4' energy: -83.176 flat angles C4'-P-C4' energy: -91.714 flat angles P-C4'-P energy: -59.435 tors. eta vs tors. theta energy: -106.073 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: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1386.649036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.649036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.428585 (E_RNA) where: Base-Base interactions energy: -980.959 where: short stacking energy: -386.566 Base-Backbone interact. energy: 1.186 local terms energy: -407.655573 where: bonds (distance) C4'-P energy: -85.026 bonds (distance) P-C4' energy: -78.521 flat angles C4'-P-C4' energy: -86.514 flat angles P-C4'-P energy: -61.276 tors. eta vs tors. theta energy: -96.319 Dist. restrs. and SS energy: 0.780 (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: 465 Temperature: 1.150000 Total energy: -1252.019179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.019179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.948187 (E_RNA) where: Base-Base interactions energy: -875.293 where: short stacking energy: -353.488 Base-Backbone interact. energy: -0.894 local terms energy: -384.761812 where: bonds (distance) C4'-P energy: -65.106 bonds (distance) P-C4' energy: -91.270 flat angles C4'-P-C4' energy: -89.646 flat angles P-C4'-P energy: -49.640 tors. eta vs tors. theta energy: -89.100 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: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1289.211801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.211801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.248034 (E_RNA) where: Base-Base interactions energy: -915.977 where: short stacking energy: -356.785 Base-Backbone interact. energy: -1.493 local terms energy: -372.778598 where: bonds (distance) C4'-P energy: -66.682 bonds (distance) P-C4' energy: -75.357 flat angles C4'-P-C4' energy: -91.322 flat angles P-C4'-P energy: -60.597 tors. eta vs tors. theta energy: -78.821 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1150.760525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.760525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.117463 (E_RNA) where: Base-Base interactions energy: -808.760 where: short stacking energy: -315.186 Base-Backbone interact. energy: -2.563 local terms energy: -347.794464 where: bonds (distance) C4'-P energy: -84.443 bonds (distance) P-C4' energy: -77.856 flat angles C4'-P-C4' energy: -81.430 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -68.847 Dist. restrs. and SS energy: 8.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1083.983485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.983485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.250345 (E_RNA) where: Base-Base interactions energy: -750.856 where: short stacking energy: -286.263 Base-Backbone interact. energy: -2.338 local terms energy: -342.057147 where: bonds (distance) C4'-P energy: -74.080 bonds (distance) P-C4' energy: -74.476 flat angles C4'-P-C4' energy: -86.541 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -71.720 Dist. restrs. and SS energy: 11.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -971.432342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.432342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.495049 (E_RNA) where: Base-Base interactions energy: -675.039 where: short stacking energy: -276.080 Base-Backbone interact. energy: -1.790 local terms energy: -312.666021 where: bonds (distance) C4'-P energy: -57.401 bonds (distance) P-C4' energy: -75.129 flat angles C4'-P-C4' energy: -87.016 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -55.828 Dist. restrs. and SS energy: 18.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1637.944987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.944987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.326492 (E_RNA) where: Base-Base interactions energy: -1138.334 where: short stacking energy: -466.413 Base-Backbone interact. energy: -0.683 local terms energy: -499.308991 where: bonds (distance) C4'-P energy: -93.874 bonds (distance) P-C4' energy: -91.424 flat angles C4'-P-C4' energy: -105.755 flat angles P-C4'-P energy: -75.432 tors. eta vs tors. theta energy: -132.824 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1591.133758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.133758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.256157 (E_RNA) where: Base-Base interactions energy: -1139.227 where: short stacking energy: -443.883 Base-Backbone interact. energy: -0.758 local terms energy: -454.271357 where: bonds (distance) C4'-P energy: -92.884 bonds (distance) P-C4' energy: -74.540 flat angles C4'-P-C4' energy: -103.471 flat angles P-C4'-P energy: -59.787 tors. eta vs tors. theta energy: -123.589 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1584.259174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.259174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.537109 (E_RNA) where: Base-Base interactions energy: -1149.426 where: short stacking energy: -422.614 Base-Backbone interact. energy: -1.655 local terms energy: -434.456096 where: bonds (distance) C4'-P energy: -92.663 bonds (distance) P-C4' energy: -78.641 flat angles C4'-P-C4' energy: -88.293 flat angles P-C4'-P energy: -59.180 tors. eta vs tors. theta energy: -115.679 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: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1420.040055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.040055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.270632 (E_RNA) where: Base-Base interactions energy: -995.496 where: short stacking energy: -402.562 Base-Backbone interact. energy: 0.709 local terms energy: -426.483639 where: bonds (distance) C4'-P energy: -77.638 bonds (distance) P-C4' energy: -80.911 flat angles C4'-P-C4' energy: -93.316 flat angles P-C4'-P energy: -76.172 tors. eta vs tors. theta energy: -98.447 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1396.703067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.703067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.517967 (E_RNA) where: Base-Base interactions energy: -982.373 where: short stacking energy: -386.177 Base-Backbone interact. energy: -0.363 local terms energy: -415.781654 where: bonds (distance) C4'-P energy: -70.459 bonds (distance) P-C4' energy: -82.398 flat angles C4'-P-C4' energy: -89.250 flat angles P-C4'-P energy: -63.134 tors. eta vs tors. theta energy: -110.541 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1276.509951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.509951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.696166 (E_RNA) where: Base-Base interactions energy: -890.631 where: short stacking energy: -366.643 Base-Backbone interact. energy: 1.037 local terms energy: -398.102312 where: bonds (distance) C4'-P energy: -88.151 bonds (distance) P-C4' energy: -74.953 flat angles C4'-P-C4' energy: -87.931 flat angles P-C4'-P energy: -63.277 tors. eta vs tors. theta energy: -83.791 Dist. restrs. and SS energy: 11.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1260.462546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.462546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.976436 (E_RNA) where: Base-Base interactions energy: -883.008 where: short stacking energy: -333.912 Base-Backbone interact. energy: -1.167 local terms energy: -377.800608 where: bonds (distance) C4'-P energy: -79.444 bonds (distance) P-C4' energy: -78.478 flat angles C4'-P-C4' energy: -85.905 flat angles P-C4'-P energy: -56.492 tors. eta vs tors. theta energy: -77.482 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1145.636803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.636803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.190317 (E_RNA) where: Base-Base interactions energy: -778.100 where: short stacking energy: -330.214 Base-Backbone interact. energy: -1.386 local terms energy: -382.703830 where: bonds (distance) C4'-P energy: -87.623 bonds (distance) P-C4' energy: -72.850 flat angles C4'-P-C4' energy: -87.004 flat angles P-C4'-P energy: -51.061 tors. eta vs tors. theta energy: -84.165 Dist. restrs. and SS energy: 16.554 (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: 466 Temperature: 1.300000 Total energy: -1129.307703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.307703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.188699 (E_RNA) where: Base-Base interactions energy: -786.468 where: short stacking energy: -307.858 Base-Backbone interact. energy: 3.174 local terms energy: -351.894621 where: bonds (distance) C4'-P energy: -65.866 bonds (distance) P-C4' energy: -73.760 flat angles C4'-P-C4' energy: -79.960 flat angles P-C4'-P energy: -58.644 tors. eta vs tors. theta energy: -73.664 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1000.871034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.871034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.035517 (E_RNA) where: Base-Base interactions energy: -676.464 where: short stacking energy: -256.171 Base-Backbone interact. energy: -2.272 local terms energy: -328.299665 where: bonds (distance) C4'-P energy: -77.077 bonds (distance) P-C4' energy: -82.129 flat angles C4'-P-C4' energy: -74.663 flat angles P-C4'-P energy: -48.339 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1643.503128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.503128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.076882 (E_RNA) where: Base-Base interactions energy: -1150.151 where: short stacking energy: -470.011 Base-Backbone interact. energy: -3.928 local terms energy: -489.998315 where: bonds (distance) C4'-P energy: -88.677 bonds (distance) P-C4' energy: -95.343 flat angles C4'-P-C4' energy: -100.381 flat angles P-C4'-P energy: -71.021 tors. eta vs tors. theta energy: -134.576 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1615.801660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.801660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.081123 (E_RNA) where: Base-Base interactions energy: -1130.455 where: short stacking energy: -470.318 Base-Backbone interact. energy: 1.945 local terms energy: -492.571136 where: bonds (distance) C4'-P energy: -97.590 bonds (distance) P-C4' energy: -92.226 flat angles C4'-P-C4' energy: -100.535 flat angles P-C4'-P energy: -70.970 tors. eta vs tors. theta energy: -131.250 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: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1567.032584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.032584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.356278 (E_RNA) where: Base-Base interactions energy: -1104.072 where: short stacking energy: -432.373 Base-Backbone interact. energy: 0.473 local terms energy: -464.756923 where: bonds (distance) C4'-P energy: -92.167 bonds (distance) P-C4' energy: -92.665 flat angles C4'-P-C4' energy: -92.698 flat angles P-C4'-P energy: -69.162 tors. eta vs tors. theta energy: -118.065 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1429.575486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.575486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.561945 (E_RNA) where: Base-Base interactions energy: -997.208 where: short stacking energy: -391.907 Base-Backbone interact. energy: -1.399 local terms energy: -432.954745 where: bonds (distance) C4'-P energy: -82.556 bonds (distance) P-C4' energy: -92.315 flat angles C4'-P-C4' energy: -95.525 flat angles P-C4'-P energy: -64.265 tors. eta vs tors. theta energy: -98.293 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: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1396.888410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.888410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.312921 (E_RNA) where: Base-Base interactions energy: -994.640 where: short stacking energy: -387.268 Base-Backbone interact. energy: -2.787 local terms energy: -400.885417 where: bonds (distance) C4'-P energy: -81.964 bonds (distance) P-C4' energy: -72.530 flat angles C4'-P-C4' energy: -90.637 flat angles P-C4'-P energy: -53.030 tors. eta vs tors. theta energy: -102.725 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: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1344.306971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.306971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.329561 (E_RNA) where: Base-Base interactions energy: -945.920 where: short stacking energy: -377.789 Base-Backbone interact. energy: -0.406 local terms energy: -399.003060 where: bonds (distance) C4'-P energy: -79.318 bonds (distance) P-C4' energy: -81.828 flat angles C4'-P-C4' energy: -95.024 flat angles P-C4'-P energy: -63.551 tors. eta vs tors. theta energy: -79.282 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1262.962736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.962736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.056716 (E_RNA) where: Base-Base interactions energy: -917.630 where: short stacking energy: -356.582 Base-Backbone interact. energy: -1.390 local terms energy: -348.036707 where: bonds (distance) C4'-P energy: -58.476 bonds (distance) P-C4' energy: -77.898 flat angles C4'-P-C4' energy: -75.314 flat angles P-C4'-P energy: -47.405 tors. eta vs tors. theta energy: -88.943 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1175.294011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.294011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.582959 (E_RNA) where: Base-Base interactions energy: -788.433 where: short stacking energy: -323.274 Base-Backbone interact. energy: -1.462 local terms energy: -395.687901 where: bonds (distance) C4'-P energy: -85.030 bonds (distance) P-C4' energy: -93.661 flat angles C4'-P-C4' energy: -79.533 flat angles P-C4'-P energy: -56.262 tors. eta vs tors. theta energy: -81.203 Dist. restrs. and SS energy: 10.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1108.153731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.153731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.055305 (E_RNA) where: Base-Base interactions energy: -750.876 where: short stacking energy: -291.584 Base-Backbone interact. energy: -2.420 local terms energy: -362.760124 where: bonds (distance) C4'-P energy: -85.481 bonds (distance) P-C4' energy: -77.567 flat angles C4'-P-C4' energy: -83.617 flat angles P-C4'-P energy: -52.073 tors. eta vs tors. theta energy: -64.021 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -953.789909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.789909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.790700 (E_RNA) where: Base-Base interactions energy: -673.968 where: short stacking energy: -269.173 Base-Backbone interact. energy: 4.091 local terms energy: -297.913597 where: bonds (distance) C4'-P energy: -73.584 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -76.091 flat angles P-C4'-P energy: -42.516 tors. eta vs tors. theta energy: -51.205 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: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1639.463174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.463174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.081087 (E_RNA) where: Base-Base interactions energy: -1173.323 where: short stacking energy: -463.495 Base-Backbone interact. energy: 0.282 local terms energy: -467.039894 where: bonds (distance) C4'-P energy: -83.983 bonds (distance) P-C4' energy: -94.786 flat angles C4'-P-C4' energy: -93.029 flat angles P-C4'-P energy: -71.570 tors. eta vs tors. theta energy: -123.671 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1614.550368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.550368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.932597 (E_RNA) where: Base-Base interactions energy: -1156.626 where: short stacking energy: -456.021 Base-Backbone interact. energy: 1.750 local terms energy: -464.056672 where: bonds (distance) C4'-P energy: -86.842 bonds (distance) P-C4' energy: -98.928 flat angles C4'-P-C4' energy: -90.060 flat angles P-C4'-P energy: -55.098 tors. eta vs tors. theta energy: -133.129 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: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1543.540729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.540729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.845240 (E_RNA) where: Base-Base interactions energy: -1086.370 where: short stacking energy: -424.685 Base-Backbone interact. energy: -2.213 local terms energy: -456.262559 where: bonds (distance) C4'-P energy: -86.894 bonds (distance) P-C4' energy: -94.094 flat angles C4'-P-C4' energy: -94.795 flat angles P-C4'-P energy: -55.930 tors. eta vs tors. theta energy: -124.549 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: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1434.348752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.348752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.824253 (E_RNA) where: Base-Base interactions energy: -991.243 where: short stacking energy: -389.011 Base-Backbone interact. energy: 1.137 local terms energy: -445.717507 where: bonds (distance) C4'-P energy: -96.514 bonds (distance) P-C4' energy: -81.937 flat angles C4'-P-C4' energy: -112.114 flat angles P-C4'-P energy: -59.945 tors. eta vs tors. theta energy: -95.208 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1355.923718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.923718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.957615 (E_RNA) where: Base-Base interactions energy: -953.565 where: short stacking energy: -350.454 Base-Backbone interact. energy: 0.834 local terms energy: -404.226642 where: bonds (distance) C4'-P energy: -87.577 bonds (distance) P-C4' energy: -81.229 flat angles C4'-P-C4' energy: -82.357 flat angles P-C4'-P energy: -58.124 tors. eta vs tors. theta energy: -94.939 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1331.071247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.071247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.605911 (E_RNA) where: Base-Base interactions energy: -937.894 where: short stacking energy: -365.723 Base-Backbone interact. energy: -1.414 local terms energy: -392.297443 where: bonds (distance) C4'-P energy: -63.980 bonds (distance) P-C4' energy: -87.411 flat angles C4'-P-C4' energy: -100.818 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -97.983 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1298.381950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.381950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.699468 (E_RNA) where: Base-Base interactions energy: -904.124 where: short stacking energy: -370.764 Base-Backbone interact. energy: -1.972 local terms energy: -398.602930 where: bonds (distance) C4'-P energy: -77.168 bonds (distance) P-C4' energy: -75.803 flat angles C4'-P-C4' energy: -91.398 flat angles P-C4'-P energy: -52.209 tors. eta vs tors. theta energy: -102.025 Dist. restrs. and SS energy: 6.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1178.496867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.496867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.592636 (E_RNA) where: Base-Base interactions energy: -825.147 where: short stacking energy: -329.829 Base-Backbone interact. energy: -3.040 local terms energy: -359.406185 where: bonds (distance) C4'-P energy: -65.690 bonds (distance) P-C4' energy: -76.501 flat angles C4'-P-C4' energy: -84.722 flat angles P-C4'-P energy: -55.617 tors. eta vs tors. theta energy: -76.876 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: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1105.328797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.328797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.845723 (E_RNA) where: Base-Base interactions energy: -789.245 where: short stacking energy: -311.533 Base-Backbone interact. energy: -1.627 local terms energy: -319.973674 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -69.207 flat angles C4'-P-C4' energy: -82.184 flat angles P-C4'-P energy: -45.621 tors. eta vs tors. theta energy: -69.592 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: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1018.201752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.201752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.632187 (E_RNA) where: Base-Base interactions energy: -694.893 where: short stacking energy: -264.140 Base-Backbone interact. energy: 4.379 local terms energy: -339.118781 where: bonds (distance) C4'-P energy: -76.070 bonds (distance) P-C4' energy: -67.497 flat angles C4'-P-C4' energy: -72.682 flat angles P-C4'-P energy: -55.825 tors. eta vs tors. theta energy: -67.045 Dist. restrs. and SS energy: 11.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1639.776183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.776183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.895026 (E_RNA) where: Base-Base interactions energy: -1164.286 where: short stacking energy: -474.329 Base-Backbone interact. energy: 2.649 local terms energy: -479.257944 where: bonds (distance) C4'-P energy: -91.927 bonds (distance) P-C4' energy: -87.369 flat angles C4'-P-C4' energy: -101.557 flat angles P-C4'-P energy: -68.484 tors. eta vs tors. theta energy: -129.921 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1609.209535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.209535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.762203 (E_RNA) where: Base-Base interactions energy: -1124.143 where: short stacking energy: -435.649 Base-Backbone interact. energy: -3.844 local terms energy: -484.775508 where: bonds (distance) C4'-P energy: -97.198 bonds (distance) P-C4' energy: -85.608 flat angles C4'-P-C4' energy: -101.555 flat angles P-C4'-P energy: -66.553 tors. eta vs tors. theta energy: -133.861 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1556.809596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.809596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.557970 (E_RNA) where: Base-Base interactions energy: -1102.660 where: short stacking energy: -430.677 Base-Backbone interact. energy: -3.610 local terms energy: -452.287774 where: bonds (distance) C4'-P energy: -85.032 bonds (distance) P-C4' energy: -76.365 flat angles C4'-P-C4' energy: -104.978 flat angles P-C4'-P energy: -67.207 tors. eta vs tors. theta energy: -118.705 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1425.266368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.266368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.843613 (E_RNA) where: Base-Base interactions energy: -1011.193 where: short stacking energy: -384.666 Base-Backbone interact. energy: -1.934 local terms energy: -414.716432 where: bonds (distance) C4'-P energy: -86.378 bonds (distance) P-C4' energy: -92.256 flat angles C4'-P-C4' energy: -89.801 flat angles P-C4'-P energy: -47.161 tors. eta vs tors. theta energy: -99.120 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: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1392.738908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.738908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.801072 (E_RNA) where: Base-Base interactions energy: -1006.897 where: short stacking energy: -350.480 Base-Backbone interact. energy: -4.322 local terms energy: -384.582146 where: bonds (distance) C4'-P energy: -77.731 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -88.437 flat angles P-C4'-P energy: -65.263 tors. eta vs tors. theta energy: -94.868 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1307.349891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.349891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.869703 (E_RNA) where: Base-Base interactions energy: -910.024 where: short stacking energy: -368.479 Base-Backbone interact. energy: -2.115 local terms energy: -405.730020 where: bonds (distance) C4'-P energy: -74.333 bonds (distance) P-C4' energy: -81.587 flat angles C4'-P-C4' energy: -92.895 flat angles P-C4'-P energy: -48.356 tors. eta vs tors. theta energy: -108.560 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: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1281.412041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.412041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.495352 (E_RNA) where: Base-Base interactions energy: -905.486 where: short stacking energy: -355.291 Base-Backbone interact. energy: -1.825 local terms energy: -377.184706 where: bonds (distance) C4'-P energy: -76.228 bonds (distance) P-C4' energy: -66.991 flat angles C4'-P-C4' energy: -88.553 flat angles P-C4'-P energy: -67.577 tors. eta vs tors. theta energy: -77.836 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1162.092422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.092422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.606557 (E_RNA) where: Base-Base interactions energy: -788.883 where: short stacking energy: -299.637 Base-Backbone interact. energy: 1.557 local terms energy: -381.280413 where: bonds (distance) C4'-P energy: -78.206 bonds (distance) P-C4' energy: -77.701 flat angles C4'-P-C4' energy: -85.689 flat angles P-C4'-P energy: -61.879 tors. eta vs tors. theta energy: -77.805 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1121.283070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.283070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.278892 (E_RNA) where: Base-Base interactions energy: -762.879 where: short stacking energy: -297.138 Base-Backbone interact. energy: -1.842 local terms energy: -359.558358 where: bonds (distance) C4'-P energy: -82.453 bonds (distance) P-C4' energy: -79.082 flat angles C4'-P-C4' energy: -69.567 flat angles P-C4'-P energy: -54.633 tors. eta vs tors. theta energy: -73.824 Dist. restrs. and SS energy: 2.996 (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: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1028.042886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.042886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.412087 (E_RNA) where: Base-Base interactions energy: -713.384 where: short stacking energy: -279.406 Base-Backbone interact. energy: -0.154 local terms energy: -330.874001 where: bonds (distance) C4'-P energy: -77.441 bonds (distance) P-C4' energy: -88.342 flat angles C4'-P-C4' energy: -67.528 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -53.191 Dist. restrs. and SS energy: 16.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1643.509557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.509557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.927858 (E_RNA) where: Base-Base interactions energy: -1144.177 where: short stacking energy: -451.553 Base-Backbone interact. energy: -0.707 local terms energy: -500.044182 where: bonds (distance) C4'-P energy: -87.254 bonds (distance) P-C4' energy: -99.272 flat angles C4'-P-C4' energy: -108.586 flat angles P-C4'-P energy: -66.817 tors. eta vs tors. theta energy: -138.115 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: 470 Temperature: 0.950000 Total energy: -1588.330449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.330449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.228551 (E_RNA) where: Base-Base interactions energy: -1117.774 where: short stacking energy: -449.410 Base-Backbone interact. energy: -0.290 local terms energy: -473.164946 where: bonds (distance) C4'-P energy: -93.831 bonds (distance) P-C4' energy: -83.565 flat angles C4'-P-C4' energy: -105.798 flat angles P-C4'-P energy: -63.544 tors. eta vs tors. theta energy: -126.426 Dist. restrs. and SS energy: 2.898 (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: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1552.176622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.176622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.555760 (E_RNA) where: Base-Base interactions energy: -1068.890 where: short stacking energy: -435.840 Base-Backbone interact. energy: 3.442 local terms energy: -488.107328 where: bonds (distance) C4'-P energy: -82.595 bonds (distance) P-C4' energy: -98.255 flat angles C4'-P-C4' energy: -112.147 flat angles P-C4'-P energy: -69.831 tors. eta vs tors. theta energy: -125.279 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1434.234453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.234453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.077870 (E_RNA) where: Base-Base interactions energy: -1022.744 where: short stacking energy: -397.538 Base-Backbone interact. energy: 0.115 local terms energy: -415.448733 where: bonds (distance) C4'-P energy: -78.444 bonds (distance) P-C4' energy: -95.693 flat angles C4'-P-C4' energy: -91.495 flat angles P-C4'-P energy: -49.941 tors. eta vs tors. theta energy: -99.876 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1426.053591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.053591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.639677 (E_RNA) where: Base-Base interactions energy: -1003.044 where: short stacking energy: -393.109 Base-Backbone interact. energy: -2.934 local terms energy: -421.662149 where: bonds (distance) C4'-P energy: -77.487 bonds (distance) P-C4' energy: -82.028 flat angles C4'-P-C4' energy: -103.442 flat angles P-C4'-P energy: -62.489 tors. eta vs tors. theta energy: -96.216 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1278.909103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.909103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.056185 (E_RNA) where: Base-Base interactions energy: -885.382 where: short stacking energy: -354.555 Base-Backbone interact. energy: -1.636 local terms energy: -401.038734 where: bonds (distance) C4'-P energy: -83.360 bonds (distance) P-C4' energy: -94.272 flat angles C4'-P-C4' energy: -94.450 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -86.915 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1283.890120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.890120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.277583 (E_RNA) where: Base-Base interactions energy: -907.363 where: short stacking energy: -353.093 Base-Backbone interact. energy: 0.138 local terms energy: -380.052497 where: bonds (distance) C4'-P energy: -83.393 bonds (distance) P-C4' energy: -83.181 flat angles C4'-P-C4' energy: -69.596 flat angles P-C4'-P energy: -54.984 tors. eta vs tors. theta energy: -88.899 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: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1166.959391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.959391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.675956 (E_RNA) where: Base-Base interactions energy: -812.962 where: short stacking energy: -340.101 Base-Backbone interact. energy: -0.885 local terms energy: -364.829167 where: bonds (distance) C4'-P energy: -61.517 bonds (distance) P-C4' energy: -76.773 flat angles C4'-P-C4' energy: -88.351 flat angles P-C4'-P energy: -47.518 tors. eta vs tors. theta energy: -90.671 Dist. restrs. and SS energy: 11.717 (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: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1115.847993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.847993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.689805 (E_RNA) where: Base-Base interactions energy: -772.840 where: short stacking energy: -302.763 Base-Backbone interact. energy: -0.660 local terms energy: -348.189380 where: bonds (distance) C4'-P energy: -78.019 bonds (distance) P-C4' energy: -68.604 flat angles C4'-P-C4' energy: -72.374 flat angles P-C4'-P energy: -63.306 tors. eta vs tors. theta energy: -65.886 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -980.024619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.024619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.681956 (E_RNA) where: Base-Base interactions energy: -666.544 where: short stacking energy: -266.794 Base-Backbone interact. energy: 2.531 local terms energy: -322.669120 where: bonds (distance) C4'-P energy: -74.180 bonds (distance) P-C4' energy: -78.173 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -57.776 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1640.820475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.820475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.626800 (E_RNA) where: Base-Base interactions energy: -1146.139 where: short stacking energy: -469.410 Base-Backbone interact. energy: -2.383 local terms energy: -493.105175 where: bonds (distance) C4'-P energy: -89.608 bonds (distance) P-C4' energy: -99.143 flat angles C4'-P-C4' energy: -100.278 flat angles P-C4'-P energy: -70.380 tors. eta vs tors. theta energy: -133.695 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1595.506107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.506107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.086221 (E_RNA) where: Base-Base interactions energy: -1142.501 where: short stacking energy: -431.571 Base-Backbone interact. energy: 0.742 local terms energy: -457.327748 where: bonds (distance) C4'-P energy: -89.782 bonds (distance) P-C4' energy: -82.068 flat angles C4'-P-C4' energy: -101.523 flat angles P-C4'-P energy: -58.050 tors. eta vs tors. theta energy: -125.905 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1574.188417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.188417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.323080 (E_RNA) where: Base-Base interactions energy: -1103.368 where: short stacking energy: -430.541 Base-Backbone interact. energy: -4.189 local terms energy: -467.766624 where: bonds (distance) C4'-P energy: -99.748 bonds (distance) P-C4' energy: -83.368 flat angles C4'-P-C4' energy: -94.660 flat angles P-C4'-P energy: -67.244 tors. eta vs tors. theta energy: -122.747 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1447.591579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.591579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.888567 (E_RNA) where: Base-Base interactions energy: -1008.609 where: short stacking energy: -390.190 Base-Backbone interact. energy: -0.322 local terms energy: -439.956729 where: bonds (distance) C4'-P energy: -79.604 bonds (distance) P-C4' energy: -94.105 flat angles C4'-P-C4' energy: -96.518 flat angles P-C4'-P energy: -60.586 tors. eta vs tors. theta energy: -109.144 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1380.148289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.148289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.107134 (E_RNA) where: Base-Base interactions energy: -972.192 where: short stacking energy: -376.029 Base-Backbone interact. energy: -1.280 local terms energy: -407.635172 where: bonds (distance) C4'-P energy: -84.943 bonds (distance) P-C4' energy: -92.864 flat angles C4'-P-C4' energy: -86.364 flat angles P-C4'-P energy: -48.568 tors. eta vs tors. theta energy: -94.896 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1291.970915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.970915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.114761 (E_RNA) where: Base-Base interactions energy: -889.418 where: short stacking energy: -345.200 Base-Backbone interact. energy: 1.144 local terms energy: -404.840831 where: bonds (distance) C4'-P energy: -78.185 bonds (distance) P-C4' energy: -94.047 flat angles C4'-P-C4' energy: -101.888 flat angles P-C4'-P energy: -49.456 tors. eta vs tors. theta energy: -81.265 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1247.319965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.319965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.113771 (E_RNA) where: Base-Base interactions energy: -860.951 where: short stacking energy: -335.045 Base-Backbone interact. energy: -1.035 local terms energy: -388.127485 where: bonds (distance) C4'-P energy: -81.845 bonds (distance) P-C4' energy: -87.365 flat angles C4'-P-C4' energy: -92.868 flat angles P-C4'-P energy: -44.202 tors. eta vs tors. theta energy: -81.848 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: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1136.513194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.513194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.883943 (E_RNA) where: Base-Base interactions energy: -798.697 where: short stacking energy: -307.060 Base-Backbone interact. energy: -1.674 local terms energy: -339.512816 where: bonds (distance) C4'-P energy: -62.797 bonds (distance) P-C4' energy: -88.597 flat angles C4'-P-C4' energy: -70.765 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -72.742 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1127.134989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.134989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.732905 (E_RNA) where: Base-Base interactions energy: -783.963 where: short stacking energy: -277.248 Base-Backbone interact. energy: 0.549 local terms energy: -351.318609 where: bonds (distance) C4'-P energy: -78.981 bonds (distance) P-C4' energy: -68.496 flat angles C4'-P-C4' energy: -78.421 flat angles P-C4'-P energy: -50.379 tors. eta vs tors. theta energy: -75.042 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: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1029.626071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.626071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.473063 (E_RNA) where: Base-Base interactions energy: -695.126 where: short stacking energy: -292.853 Base-Backbone interact. energy: 0.766 local terms energy: -347.112790 where: bonds (distance) C4'-P energy: -70.542 bonds (distance) P-C4' energy: -67.078 flat angles C4'-P-C4' energy: -88.830 flat angles P-C4'-P energy: -47.062 tors. eta vs tors. theta energy: -73.600 Dist. restrs. and SS energy: 11.847 (S_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: 472 Temperature: 0.900000 Total energy: -1638.433856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.433856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.276714 (E_RNA) where: Base-Base interactions energy: -1152.385 where: short stacking energy: -463.448 Base-Backbone interact. energy: 1.645 local terms energy: -490.536871 where: bonds (distance) C4'-P energy: -93.442 bonds (distance) P-C4' energy: -91.957 flat angles C4'-P-C4' energy: -103.079 flat angles P-C4'-P energy: -72.462 tors. eta vs tors. theta energy: -129.596 Dist. restrs. and SS energy: 2.843 (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: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1612.008341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.008341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.400260 (E_RNA) where: Base-Base interactions energy: -1135.685 where: short stacking energy: -441.032 Base-Backbone interact. energy: -2.624 local terms energy: -475.090469 where: bonds (distance) C4'-P energy: -81.447 bonds (distance) P-C4' energy: -88.686 flat angles C4'-P-C4' energy: -98.680 flat angles P-C4'-P energy: -73.693 tors. eta vs tors. theta energy: -132.583 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1559.903177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.903177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.810014 (E_RNA) where: Base-Base interactions energy: -1111.617 where: short stacking energy: -429.377 Base-Backbone interact. energy: 7.492 local terms energy: -457.684754 where: bonds (distance) C4'-P energy: -82.687 bonds (distance) P-C4' energy: -90.261 flat angles C4'-P-C4' energy: -105.414 flat angles P-C4'-P energy: -61.722 tors. eta vs tors. theta energy: -117.601 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1429.179725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.179725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.211450 (E_RNA) where: Base-Base interactions energy: -1020.331 where: short stacking energy: -405.727 Base-Backbone interact. energy: 1.758 local terms energy: -412.638289 where: bonds (distance) C4'-P energy: -74.477 bonds (distance) P-C4' energy: -77.674 flat angles C4'-P-C4' energy: -101.451 flat angles P-C4'-P energy: -60.330 tors. eta vs tors. theta energy: -98.706 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1390.046627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.046627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.561990 (E_RNA) where: Base-Base interactions energy: -984.617 where: short stacking energy: -352.083 Base-Backbone interact. energy: -1.150 local terms energy: -409.795076 where: bonds (distance) C4'-P energy: -78.129 bonds (distance) P-C4' energy: -83.758 flat angles C4'-P-C4' energy: -92.762 flat angles P-C4'-P energy: -53.548 tors. eta vs tors. theta energy: -101.599 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: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1306.791921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.791921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.375815 (E_RNA) where: Base-Base interactions energy: -907.507 where: short stacking energy: -341.837 Base-Backbone interact. energy: -0.849 local terms energy: -400.019571 where: bonds (distance) C4'-P energy: -93.776 bonds (distance) P-C4' energy: -83.567 flat angles C4'-P-C4' energy: -83.467 flat angles P-C4'-P energy: -53.565 tors. eta vs tors. theta energy: -85.645 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1270.888817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.888817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.852240 (E_RNA) where: Base-Base interactions energy: -884.775 where: short stacking energy: -347.151 Base-Backbone interact. energy: 6.189 local terms energy: -396.266253 where: bonds (distance) C4'-P energy: -83.769 bonds (distance) P-C4' energy: -85.371 flat angles C4'-P-C4' energy: -88.805 flat angles P-C4'-P energy: -52.653 tors. eta vs tors. theta energy: -85.669 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1146.178964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.178964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.670469 (E_RNA) where: Base-Base interactions energy: -807.329 where: short stacking energy: -307.643 Base-Backbone interact. energy: -0.667 local terms energy: -339.675360 where: bonds (distance) C4'-P energy: -69.780 bonds (distance) P-C4' energy: -78.140 flat angles C4'-P-C4' energy: -73.550 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -77.140 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: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1148.387486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.387486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.998773 (E_RNA) where: Base-Base interactions energy: -791.331 where: short stacking energy: -309.149 Base-Backbone interact. energy: -2.820 local terms energy: -364.847215 where: bonds (distance) C4'-P energy: -82.236 bonds (distance) P-C4' energy: -75.370 flat angles C4'-P-C4' energy: -82.787 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -81.241 Dist. restrs. and SS energy: 10.611 (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: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -982.000109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.000109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.092458 (E_RNA) where: Base-Base interactions energy: -693.775 where: short stacking energy: -298.120 Base-Backbone interact. energy: 0.832 local terms energy: -301.149973 where: bonds (distance) C4'-P energy: -65.459 bonds (distance) P-C4' energy: -79.215 flat angles C4'-P-C4' energy: -69.639 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: 12.092 (S_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: 473 Temperature: 0.900000 Total energy: -1630.696898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.696898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.621505 (E_RNA) where: Base-Base interactions energy: -1122.684 where: short stacking energy: -461.207 Base-Backbone interact. energy: -0.954 local terms energy: -508.983227 where: bonds (distance) C4'-P energy: -93.033 bonds (distance) P-C4' energy: -94.339 flat angles C4'-P-C4' energy: -111.177 flat angles P-C4'-P energy: -80.189 tors. eta vs tors. theta energy: -130.245 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1601.982099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.982099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.629491 (E_RNA) where: Base-Base interactions energy: -1147.720 where: short stacking energy: -439.957 Base-Backbone interact. energy: -3.659 local terms energy: -451.250891 where: bonds (distance) C4'-P energy: -79.999 bonds (distance) P-C4' energy: -78.284 flat angles C4'-P-C4' energy: -93.607 flat angles P-C4'-P energy: -70.762 tors. eta vs tors. theta energy: -128.599 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1546.170060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.170060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.032508 (E_RNA) where: Base-Base interactions energy: -1091.663 where: short stacking energy: -420.886 Base-Backbone interact. energy: -3.146 local terms energy: -452.222924 where: bonds (distance) C4'-P energy: -86.366 bonds (distance) P-C4' energy: -79.731 flat angles C4'-P-C4' energy: -98.159 flat angles P-C4'-P energy: -69.913 tors. eta vs tors. theta energy: -118.053 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1466.708652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.708652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.058561 (E_RNA) where: Base-Base interactions energy: -1042.065 where: short stacking energy: -396.233 Base-Backbone interact. energy: -2.064 local terms energy: -423.929388 where: bonds (distance) C4'-P energy: -71.446 bonds (distance) P-C4' energy: -87.938 flat angles C4'-P-C4' energy: -85.031 flat angles P-C4'-P energy: -73.593 tors. eta vs tors. theta energy: -105.920 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: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1367.103372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.103372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.081305 (E_RNA) where: Base-Base interactions energy: -963.656 where: short stacking energy: -396.082 Base-Backbone interact. energy: -2.320 local terms energy: -402.105113 where: bonds (distance) C4'-P energy: -87.175 bonds (distance) P-C4' energy: -78.409 flat angles C4'-P-C4' energy: -77.306 flat angles P-C4'-P energy: -67.103 tors. eta vs tors. theta energy: -92.111 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: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1307.343201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.343201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.260362 (E_RNA) where: Base-Base interactions energy: -915.815 where: short stacking energy: -355.548 Base-Backbone interact. energy: -2.921 local terms energy: -389.524150 where: bonds (distance) C4'-P energy: -69.268 bonds (distance) P-C4' energy: -77.868 flat angles C4'-P-C4' energy: -95.210 flat angles P-C4'-P energy: -53.763 tors. eta vs tors. theta energy: -93.415 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: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1284.983947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.983947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.895255 (E_RNA) where: Base-Base interactions energy: -918.341 where: short stacking energy: -351.240 Base-Backbone interact. energy: -2.922 local terms energy: -371.632119 where: bonds (distance) C4'-P energy: -78.384 bonds (distance) P-C4' energy: -69.944 flat angles C4'-P-C4' energy: -75.994 flat angles P-C4'-P energy: -58.690 tors. eta vs tors. theta energy: -88.620 Dist. restrs. and SS energy: 7.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1143.497143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.497143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.220699 (E_RNA) where: Base-Base interactions energy: -769.277 where: short stacking energy: -324.110 Base-Backbone interact. energy: 1.727 local terms energy: -378.670271 where: bonds (distance) C4'-P energy: -86.848 bonds (distance) P-C4' energy: -84.593 flat angles C4'-P-C4' energy: -95.010 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -76.175 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1107.951611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.951611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.026215 (E_RNA) where: Base-Base interactions energy: -774.156 where: short stacking energy: -309.553 Base-Backbone interact. energy: -1.670 local terms energy: -349.200158 where: bonds (distance) C4'-P energy: -77.809 bonds (distance) P-C4' energy: -75.209 flat angles C4'-P-C4' energy: -81.314 flat angles P-C4'-P energy: -50.052 tors. eta vs tors. theta energy: -64.816 Dist. restrs. and SS energy: 17.075 (S_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: 473 Temperature: 1.350000 Total energy: -980.944222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.944222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.811482 (E_RNA) where: Base-Base interactions energy: -662.076 where: short stacking energy: -270.693 Base-Backbone interact. energy: -0.286 local terms energy: -330.449600 where: bonds (distance) C4'-P energy: -79.031 bonds (distance) P-C4' energy: -72.377 flat angles C4'-P-C4' energy: -80.659 flat angles P-C4'-P energy: -44.301 tors. eta vs tors. theta energy: -54.081 Dist. restrs. and SS energy: 11.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1650.130649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.130649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.385013 (E_RNA) where: Base-Base interactions energy: -1170.266 where: short stacking energy: -452.401 Base-Backbone interact. energy: -0.499 local terms energy: -480.620040 where: bonds (distance) C4'-P energy: -84.200 bonds (distance) P-C4' energy: -103.157 flat angles C4'-P-C4' energy: -104.665 flat angles P-C4'-P energy: -70.406 tors. eta vs tors. theta energy: -118.193 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1598.349361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.349361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.107612 (E_RNA) where: Base-Base interactions energy: -1117.733 where: short stacking energy: -457.165 Base-Backbone interact. energy: -2.159 local terms energy: -481.215914 where: bonds (distance) C4'-P energy: -90.894 bonds (distance) P-C4' energy: -91.378 flat angles C4'-P-C4' energy: -103.390 flat angles P-C4'-P energy: -60.988 tors. eta vs tors. theta energy: -134.566 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: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1525.186397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.186397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.529058 (E_RNA) where: Base-Base interactions energy: -1076.107 where: short stacking energy: -433.728 Base-Backbone interact. energy: 0.106 local terms energy: -452.527919 where: bonds (distance) C4'-P energy: -98.487 bonds (distance) P-C4' energy: -87.804 flat angles C4'-P-C4' energy: -99.884 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -125.558 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1504.926909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.926909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.300293 (E_RNA) where: Base-Base interactions energy: -1072.214 where: short stacking energy: -430.849 Base-Backbone interact. energy: -2.917 local terms energy: -433.169859 where: bonds (distance) C4'-P energy: -68.342 bonds (distance) P-C4' energy: -87.893 flat angles C4'-P-C4' energy: -99.207 flat angles P-C4'-P energy: -66.654 tors. eta vs tors. theta energy: -111.075 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: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1383.520287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.520287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.549095 (E_RNA) where: Base-Base interactions energy: -966.496 where: short stacking energy: -382.046 Base-Backbone interact. energy: -2.366 local terms energy: -416.687721 where: bonds (distance) C4'-P energy: -77.789 bonds (distance) P-C4' energy: -90.876 flat angles C4'-P-C4' energy: -90.589 flat angles P-C4'-P energy: -55.073 tors. eta vs tors. theta energy: -102.361 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: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1330.730639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.730639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.910670 (E_RNA) where: Base-Base interactions energy: -941.196 where: short stacking energy: -366.843 Base-Backbone interact. energy: 0.064 local terms energy: -390.778871 where: bonds (distance) C4'-P energy: -70.905 bonds (distance) P-C4' energy: -78.026 flat angles C4'-P-C4' energy: -94.370 flat angles P-C4'-P energy: -54.032 tors. eta vs tors. theta energy: -93.445 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1334.749359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.749359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.691800 (E_RNA) where: Base-Base interactions energy: -947.960 where: short stacking energy: -383.783 Base-Backbone interact. energy: -2.909 local terms energy: -392.823048 where: bonds (distance) C4'-P energy: -82.850 bonds (distance) P-C4' energy: -74.272 flat angles C4'-P-C4' energy: -81.266 flat angles P-C4'-P energy: -52.502 tors. eta vs tors. theta energy: -101.932 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1160.838013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.838013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.417190 (E_RNA) where: Base-Base interactions energy: -784.700 where: short stacking energy: -316.266 Base-Backbone interact. energy: 2.510 local terms energy: -379.227043 where: bonds (distance) C4'-P energy: -75.758 bonds (distance) P-C4' energy: -91.544 flat angles C4'-P-C4' energy: -84.787 flat angles P-C4'-P energy: -53.905 tors. eta vs tors. theta energy: -73.232 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1103.217756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.217756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.159200 (E_RNA) where: Base-Base interactions energy: -773.806 where: short stacking energy: -324.596 Base-Backbone interact. energy: 1.624 local terms energy: -342.976361 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -89.351 flat angles C4'-P-C4' energy: -79.814 flat angles P-C4'-P energy: -54.891 tors. eta vs tors. theta energy: -66.311 Dist. restrs. and SS energy: 11.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -990.531624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.531624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.714094 (E_RNA) where: Base-Base interactions energy: -670.411 where: short stacking energy: -276.142 Base-Backbone interact. energy: -0.901 local terms energy: -339.402299 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -81.497 flat angles C4'-P-C4' energy: -79.039 flat angles P-C4'-P energy: -46.397 tors. eta vs tors. theta energy: -80.477 Dist. restrs. and SS energy: 20.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1661.711980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.711980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.208073 (E_RNA) where: Base-Base interactions energy: -1177.366 where: short stacking energy: -465.718 Base-Backbone interact. energy: -1.778 local terms energy: -483.064121 where: bonds (distance) C4'-P energy: -89.172 bonds (distance) P-C4' energy: -89.453 flat angles C4'-P-C4' energy: -107.080 flat angles P-C4'-P energy: -67.607 tors. eta vs tors. theta energy: -129.752 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1606.977408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.977408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.757044 (E_RNA) where: Base-Base interactions energy: -1149.498 where: short stacking energy: -443.961 Base-Backbone interact. energy: -0.881 local terms energy: -457.378128 where: bonds (distance) C4'-P energy: -92.466 bonds (distance) P-C4' energy: -81.089 flat angles C4'-P-C4' energy: -93.889 flat angles P-C4'-P energy: -66.259 tors. eta vs tors. theta energy: -123.676 Dist. restrs. and SS energy: 0.780 (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: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1530.672202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.672202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.494175 (E_RNA) where: Base-Base interactions energy: -1073.500 where: short stacking energy: -412.538 Base-Backbone interact. energy: -3.283 local terms energy: -457.711035 where: bonds (distance) C4'-P energy: -86.029 bonds (distance) P-C4' energy: -94.586 flat angles C4'-P-C4' energy: -95.613 flat angles P-C4'-P energy: -58.924 tors. eta vs tors. theta energy: -122.559 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1453.808532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.808532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.015607 (E_RNA) where: Base-Base interactions energy: -1039.898 where: short stacking energy: -419.201 Base-Backbone interact. energy: -0.357 local terms energy: -418.760515 where: bonds (distance) C4'-P energy: -86.889 bonds (distance) P-C4' energy: -77.676 flat angles C4'-P-C4' energy: -86.491 flat angles P-C4'-P energy: -60.326 tors. eta vs tors. theta energy: -107.378 Dist. restrs. and SS energy: 5.207 (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: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1404.487660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.487660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.835839 (E_RNA) where: Base-Base interactions energy: -1004.863 where: short stacking energy: -389.120 Base-Backbone interact. energy: -0.750 local terms energy: -400.222585 where: bonds (distance) C4'-P energy: -78.117 bonds (distance) P-C4' energy: -83.742 flat angles C4'-P-C4' energy: -79.366 flat angles P-C4'-P energy: -54.238 tors. eta vs tors. theta energy: -104.760 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1306.109592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.109592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.538268 (E_RNA) where: Base-Base interactions energy: -930.002 where: short stacking energy: -362.986 Base-Backbone interact. energy: -3.392 local terms energy: -374.144271 where: bonds (distance) C4'-P energy: -94.832 bonds (distance) P-C4' energy: -61.635 flat angles C4'-P-C4' energy: -74.970 flat angles P-C4'-P energy: -51.603 tors. eta vs tors. theta energy: -91.104 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: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1278.351506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.351506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.125042 (E_RNA) where: Base-Base interactions energy: -907.950 where: short stacking energy: -369.300 Base-Backbone interact. energy: -3.361 local terms energy: -376.813560 where: bonds (distance) C4'-P energy: -75.332 bonds (distance) P-C4' energy: -84.258 flat angles C4'-P-C4' energy: -85.327 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -88.275 Dist. restrs. and SS energy: 9.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1180.184914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.184914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.574542 (E_RNA) where: Base-Base interactions energy: -816.056 where: short stacking energy: -326.346 Base-Backbone interact. energy: 0.072 local terms energy: -365.590329 where: bonds (distance) C4'-P energy: -65.605 bonds (distance) P-C4' energy: -69.413 flat angles C4'-P-C4' energy: -93.911 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -88.884 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: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1141.667467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.667467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.370336 (E_RNA) where: Base-Base interactions energy: -791.222 where: short stacking energy: -323.047 Base-Backbone interact. energy: -1.611 local terms energy: -356.536610 where: bonds (distance) C4'-P energy: -55.361 bonds (distance) P-C4' energy: -82.947 flat angles C4'-P-C4' energy: -91.812 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -91.341 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: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1000.050693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.050693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.363814 (E_RNA) where: Base-Base interactions energy: -697.352 where: short stacking energy: -286.311 Base-Backbone interact. energy: -3.220 local terms energy: -309.791861 where: bonds (distance) C4'-P energy: -59.094 bonds (distance) P-C4' energy: -81.723 flat angles C4'-P-C4' energy: -77.232 flat angles P-C4'-P energy: -39.604 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 10.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1671.403417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.403417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.790194 (E_RNA) where: Base-Base interactions energy: -1171.455 where: short stacking energy: -455.278 Base-Backbone interact. energy: 0.780 local terms energy: -502.115489 where: bonds (distance) C4'-P energy: -105.918 bonds (distance) P-C4' energy: -92.492 flat angles C4'-P-C4' energy: -105.528 flat angles P-C4'-P energy: -74.421 tors. eta vs tors. theta energy: -123.758 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: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1603.083030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.083030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.137429 (E_RNA) where: Base-Base interactions energy: -1128.726 where: short stacking energy: -440.690 Base-Backbone interact. energy: -3.364 local terms energy: -473.047743 where: bonds (distance) C4'-P energy: -88.710 bonds (distance) P-C4' energy: -91.283 flat angles C4'-P-C4' energy: -110.972 flat angles P-C4'-P energy: -62.717 tors. eta vs tors. theta energy: -119.366 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: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1538.844397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.844397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.737455 (E_RNA) where: Base-Base interactions energy: -1103.669 where: short stacking energy: -436.802 Base-Backbone interact. energy: -0.387 local terms energy: -438.681601 where: bonds (distance) C4'-P energy: -87.214 bonds (distance) P-C4' energy: -83.554 flat angles C4'-P-C4' energy: -103.715 flat angles P-C4'-P energy: -51.528 tors. eta vs tors. theta energy: -112.672 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: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1483.749045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.749045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.216451 (E_RNA) where: Base-Base interactions energy: -1067.891 where: short stacking energy: -402.711 Base-Backbone interact. energy: -3.910 local terms energy: -417.414931 where: bonds (distance) C4'-P energy: -72.653 bonds (distance) P-C4' energy: -78.758 flat angles C4'-P-C4' energy: -102.478 flat angles P-C4'-P energy: -55.856 tors. eta vs tors. theta energy: -107.670 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: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1392.597261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.597261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.316081 (E_RNA) where: Base-Base interactions energy: -987.063 where: short stacking energy: -357.623 Base-Backbone interact. energy: -3.437 local terms energy: -403.815764 where: bonds (distance) C4'-P energy: -77.094 bonds (distance) P-C4' energy: -84.580 flat angles C4'-P-C4' energy: -84.343 flat angles P-C4'-P energy: -62.913 tors. eta vs tors. theta energy: -94.886 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1300.355493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.355493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.470728 (E_RNA) where: Base-Base interactions energy: -911.303 where: short stacking energy: -365.173 Base-Backbone interact. energy: 1.343 local terms energy: -392.510808 where: bonds (distance) C4'-P energy: -81.113 bonds (distance) P-C4' energy: -76.162 flat angles C4'-P-C4' energy: -83.841 flat angles P-C4'-P energy: -64.602 tors. eta vs tors. theta energy: -86.793 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: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1288.311278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.311278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.025969 (E_RNA) where: Base-Base interactions energy: -911.030 where: short stacking energy: -374.886 Base-Backbone interact. energy: -3.513 local terms energy: -377.482962 where: bonds (distance) C4'-P energy: -67.339 bonds (distance) P-C4' energy: -89.774 flat angles C4'-P-C4' energy: -84.628 flat angles P-C4'-P energy: -50.381 tors. eta vs tors. theta energy: -85.362 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1160.689263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.689263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.434917 (E_RNA) where: Base-Base interactions energy: -805.364 where: short stacking energy: -328.056 Base-Backbone interact. energy: -2.744 local terms energy: -357.327303 where: bonds (distance) C4'-P energy: -74.952 bonds (distance) P-C4' energy: -89.145 flat angles C4'-P-C4' energy: -78.700 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -72.296 Dist. restrs. and SS energy: 4.746 (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: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1129.667552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.667552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.457134 (E_RNA) where: Base-Base interactions energy: -801.937 where: short stacking energy: -320.879 Base-Backbone interact. energy: -0.616 local terms energy: -341.903829 where: bonds (distance) C4'-P energy: -68.417 bonds (distance) P-C4' energy: -70.151 flat angles C4'-P-C4' energy: -72.028 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -90.768 Dist. restrs. and SS energy: 14.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -980.936627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.936627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.560554 (E_RNA) where: Base-Base interactions energy: -683.299 where: short stacking energy: -287.117 Base-Backbone interact. energy: -1.481 local terms energy: -311.779633 where: bonds (distance) C4'-P energy: -67.276 bonds (distance) P-C4' energy: -72.517 flat angles C4'-P-C4' energy: -73.020 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -68.598 Dist. restrs. and SS energy: 15.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1650.273179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.273179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.880424 (E_RNA) where: Base-Base interactions energy: -1180.737 where: short stacking energy: -457.963 Base-Backbone interact. energy: 0.037 local terms energy: -470.180424 where: bonds (distance) C4'-P energy: -86.944 bonds (distance) P-C4' energy: -88.199 flat angles C4'-P-C4' energy: -104.354 flat angles P-C4'-P energy: -57.532 tors. eta vs tors. theta energy: -133.151 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1583.050849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.050849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.009486 (E_RNA) where: Base-Base interactions energy: -1125.491 where: short stacking energy: -439.861 Base-Backbone interact. energy: -3.029 local terms energy: -461.488880 where: bonds (distance) C4'-P energy: -85.649 bonds (distance) P-C4' energy: -91.122 flat angles C4'-P-C4' energy: -100.714 flat angles P-C4'-P energy: -58.981 tors. eta vs tors. theta energy: -125.023 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1565.363866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.363866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.252425 (E_RNA) where: Base-Base interactions energy: -1086.264 where: short stacking energy: -446.556 Base-Backbone interact. energy: 0.948 local terms energy: -485.936672 where: bonds (distance) C4'-P energy: -92.411 bonds (distance) P-C4' energy: -97.409 flat angles C4'-P-C4' energy: -109.542 flat angles P-C4'-P energy: -53.024 tors. eta vs tors. theta energy: -133.550 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: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1496.796131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.796131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.414789 (E_RNA) where: Base-Base interactions energy: -1052.171 where: short stacking energy: -389.751 Base-Backbone interact. energy: -2.442 local terms energy: -447.801625 where: bonds (distance) C4'-P energy: -91.482 bonds (distance) P-C4' energy: -95.555 flat angles C4'-P-C4' energy: -96.581 flat angles P-C4'-P energy: -57.314 tors. eta vs tors. theta energy: -106.869 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1397.234255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.234255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.749510 (E_RNA) where: Base-Base interactions energy: -982.566 where: short stacking energy: -371.209 Base-Backbone interact. energy: -0.330 local terms energy: -415.852882 where: bonds (distance) C4'-P energy: -90.877 bonds (distance) P-C4' energy: -87.640 flat angles C4'-P-C4' energy: -78.733 flat angles P-C4'-P energy: -65.709 tors. eta vs tors. theta energy: -92.894 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1271.458642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.458642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.081108 (E_RNA) where: Base-Base interactions energy: -910.196 where: short stacking energy: -375.587 Base-Backbone interact. energy: -2.990 local terms energy: -359.895156 where: bonds (distance) C4'-P energy: -56.618 bonds (distance) P-C4' energy: -84.217 flat angles C4'-P-C4' energy: -75.118 flat angles P-C4'-P energy: -52.519 tors. eta vs tors. theta energy: -91.423 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1256.637411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.637411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.678042 (E_RNA) where: Base-Base interactions energy: -895.457 where: short stacking energy: -366.420 Base-Backbone interact. energy: 9.202 local terms energy: -378.423618 where: bonds (distance) C4'-P energy: -76.946 bonds (distance) P-C4' energy: -79.839 flat angles C4'-P-C4' energy: -86.512 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -92.755 Dist. restrs. and SS energy: 8.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1131.539276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.539276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.273659 (E_RNA) where: Base-Base interactions energy: -783.673 where: short stacking energy: -306.724 Base-Backbone interact. energy: -1.942 local terms energy: -347.658483 where: bonds (distance) C4'-P energy: -72.158 bonds (distance) P-C4' energy: -76.087 flat angles C4'-P-C4' energy: -89.269 flat angles P-C4'-P energy: -46.609 tors. eta vs tors. theta energy: -63.535 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: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1087.712761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.712761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.084899 (E_RNA) where: Base-Base interactions energy: -750.814 where: short stacking energy: -299.574 Base-Backbone interact. energy: -0.682 local terms energy: -348.588623 where: bonds (distance) C4'-P energy: -76.442 bonds (distance) P-C4' energy: -80.442 flat angles C4'-P-C4' energy: -77.029 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -84.393 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: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -980.572698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.572698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.285080 (E_RNA) where: Base-Base interactions energy: -683.112 where: short stacking energy: -267.061 Base-Backbone interact. energy: 1.583 local terms energy: -309.755747 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -87.048 flat angles C4'-P-C4' energy: -74.635 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -60.798 Dist. restrs. and SS energy: 10.712 (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: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1645.322913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.322913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.137873 (E_RNA) where: Base-Base interactions energy: -1181.934 where: short stacking energy: -485.488 Base-Backbone interact. energy: -1.024 local terms energy: -463.179785 where: bonds (distance) C4'-P energy: -75.979 bonds (distance) P-C4' energy: -84.331 flat angles C4'-P-C4' energy: -105.894 flat angles P-C4'-P energy: -73.526 tors. eta vs tors. theta energy: -123.449 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: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1584.556884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.556884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.584218 (E_RNA) where: Base-Base interactions energy: -1120.640 where: short stacking energy: -429.889 Base-Backbone interact. energy: 7.328 local terms energy: -474.272649 where: bonds (distance) C4'-P energy: -86.410 bonds (distance) P-C4' energy: -95.485 flat angles C4'-P-C4' energy: -104.793 flat angles P-C4'-P energy: -60.812 tors. eta vs tors. theta energy: -126.773 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1544.535492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.535492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.532119 (E_RNA) where: Base-Base interactions energy: -1077.047 where: short stacking energy: -419.648 Base-Backbone interact. energy: -4.088 local terms energy: -465.397037 where: bonds (distance) C4'-P energy: -87.905 bonds (distance) P-C4' energy: -85.923 flat angles C4'-P-C4' energy: -91.951 flat angles P-C4'-P energy: -68.077 tors. eta vs tors. theta energy: -131.542 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1475.314809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.314809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.888654 (E_RNA) where: Base-Base interactions energy: -1066.128 where: short stacking energy: -421.019 Base-Backbone interact. energy: -2.451 local terms energy: -411.310168 where: bonds (distance) C4'-P energy: -72.654 bonds (distance) P-C4' energy: -81.998 flat angles C4'-P-C4' energy: -81.973 flat angles P-C4'-P energy: -64.545 tors. eta vs tors. theta energy: -110.141 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: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1364.642286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.642286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.026020 (E_RNA) where: Base-Base interactions energy: -955.508 where: short stacking energy: -383.274 Base-Backbone interact. energy: -2.063 local terms energy: -410.454374 where: bonds (distance) C4'-P energy: -91.725 bonds (distance) P-C4' energy: -87.658 flat angles C4'-P-C4' energy: -83.594 flat angles P-C4'-P energy: -50.800 tors. eta vs tors. theta energy: -96.678 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1269.395259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.395259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.238812 (E_RNA) where: Base-Base interactions energy: -902.092 where: short stacking energy: -366.038 Base-Backbone interact. energy: -1.226 local terms energy: -370.920608 where: bonds (distance) C4'-P energy: -65.753 bonds (distance) P-C4' energy: -83.245 flat angles C4'-P-C4' energy: -92.291 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -88.126 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1279.216087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.216087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.527874 (E_RNA) where: Base-Base interactions energy: -924.906 where: short stacking energy: -368.482 Base-Backbone interact. energy: -2.029 local terms energy: -362.592983 where: bonds (distance) C4'-P energy: -78.790 bonds (distance) P-C4' energy: -74.666 flat angles C4'-P-C4' energy: -81.592 flat angles P-C4'-P energy: -47.843 tors. eta vs tors. theta energy: -79.702 Dist. restrs. and SS energy: 10.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1136.423854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.423854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.631627 (E_RNA) where: Base-Base interactions energy: -775.627 where: short stacking energy: -298.272 Base-Backbone interact. energy: -1.597 local terms energy: -360.408431 where: bonds (distance) C4'-P energy: -77.609 bonds (distance) P-C4' energy: -84.319 flat angles C4'-P-C4' energy: -85.367 flat angles P-C4'-P energy: -61.121 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1104.404292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.404292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.261396 (E_RNA) where: Base-Base interactions energy: -769.066 where: short stacking energy: -313.280 Base-Backbone interact. energy: -1.101 local terms energy: -348.093708 where: bonds (distance) C4'-P energy: -74.935 bonds (distance) P-C4' energy: -77.520 flat angles C4'-P-C4' energy: -77.667 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -78.075 Dist. restrs. and SS energy: 13.857 (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: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -993.434462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.434462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.691905 (E_RNA) where: Base-Base interactions energy: -680.227 where: short stacking energy: -280.874 Base-Backbone interact. energy: 3.798 local terms energy: -330.262766 where: bonds (distance) C4'-P energy: -80.692 bonds (distance) P-C4' energy: -72.496 flat angles C4'-P-C4' energy: -67.891 flat angles P-C4'-P energy: -52.921 tors. eta vs tors. theta energy: -56.262 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: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1661.352308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.352308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.119567 (E_RNA) where: Base-Base interactions energy: -1183.657 where: short stacking energy: -449.145 Base-Backbone interact. energy: -2.964 local terms energy: -475.497715 where: bonds (distance) C4'-P energy: -98.420 bonds (distance) P-C4' energy: -99.935 flat angles C4'-P-C4' energy: -101.724 flat angles P-C4'-P energy: -58.142 tors. eta vs tors. theta energy: -117.277 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1591.148242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.148242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.560962 (E_RNA) where: Base-Base interactions energy: -1146.513 where: short stacking energy: -425.794 Base-Backbone interact. energy: -0.935 local terms energy: -450.112778 where: bonds (distance) C4'-P energy: -93.237 bonds (distance) P-C4' energy: -87.372 flat angles C4'-P-C4' energy: -88.369 flat angles P-C4'-P energy: -59.398 tors. eta vs tors. theta energy: -121.737 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1561.114238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.114238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.479552 (E_RNA) where: Base-Base interactions energy: -1099.743 where: short stacking energy: -413.454 Base-Backbone interact. energy: 1.611 local terms energy: -466.348245 where: bonds (distance) C4'-P energy: -98.414 bonds (distance) P-C4' energy: -92.337 flat angles C4'-P-C4' energy: -93.528 flat angles P-C4'-P energy: -64.270 tors. eta vs tors. theta energy: -117.799 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: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1441.666693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.666693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.525125 (E_RNA) where: Base-Base interactions energy: -1010.733 where: short stacking energy: -383.999 Base-Backbone interact. energy: -1.274 local terms energy: -432.519031 where: bonds (distance) C4'-P energy: -88.795 bonds (distance) P-C4' energy: -93.878 flat angles C4'-P-C4' energy: -90.919 flat angles P-C4'-P energy: -59.664 tors. eta vs tors. theta energy: -99.263 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: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1378.095869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.095869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.076237 (E_RNA) where: Base-Base interactions energy: -961.471 where: short stacking energy: -370.348 Base-Backbone interact. energy: -1.253 local terms energy: -418.352223 where: bonds (distance) C4'-P energy: -93.887 bonds (distance) P-C4' energy: -68.537 flat angles C4'-P-C4' energy: -91.408 flat angles P-C4'-P energy: -61.312 tors. eta vs tors. theta energy: -103.207 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1298.745922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.745922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.382558 (E_RNA) where: Base-Base interactions energy: -919.691 where: short stacking energy: -370.409 Base-Backbone interact. energy: -1.579 local terms energy: -382.112905 where: bonds (distance) C4'-P energy: -77.977 bonds (distance) P-C4' energy: -77.477 flat angles C4'-P-C4' energy: -89.639 flat angles P-C4'-P energy: -48.645 tors. eta vs tors. theta energy: -88.374 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1252.158905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.158905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.189852 (E_RNA) where: Base-Base interactions energy: -878.516 where: short stacking energy: -343.785 Base-Backbone interact. energy: -0.393 local terms energy: -377.280469 where: bonds (distance) C4'-P energy: -81.345 bonds (distance) P-C4' energy: -83.023 flat angles C4'-P-C4' energy: -72.043 flat angles P-C4'-P energy: -52.516 tors. eta vs tors. theta energy: -88.353 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1139.776481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.776481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.687670 (E_RNA) where: Base-Base interactions energy: -804.313 where: short stacking energy: -309.580 Base-Backbone interact. energy: 2.605 local terms energy: -338.979505 where: bonds (distance) C4'-P energy: -83.151 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -81.224 flat angles P-C4'-P energy: -48.344 tors. eta vs tors. theta energy: -78.309 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1106.243233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.243233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.787886 (E_RNA) where: Base-Base interactions energy: -777.932 where: short stacking energy: -311.582 Base-Backbone interact. energy: 4.681 local terms energy: -345.536747 where: bonds (distance) C4'-P energy: -55.407 bonds (distance) P-C4' energy: -79.143 flat angles C4'-P-C4' energy: -81.903 flat angles P-C4'-P energy: -55.227 tors. eta vs tors. theta energy: -73.857 Dist. restrs. and SS energy: 12.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -997.464410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.464410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.175550 (E_RNA) where: Base-Base interactions energy: -687.666 where: short stacking energy: -278.415 Base-Backbone interact. energy: -3.534 local terms energy: -319.975130 where: bonds (distance) C4'-P energy: -71.192 bonds (distance) P-C4' energy: -86.301 flat angles C4'-P-C4' energy: -67.709 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -58.432 Dist. restrs. and SS energy: 13.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1629.074959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.074959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.144796 (E_RNA) where: Base-Base interactions energy: -1129.874 where: short stacking energy: -450.679 Base-Backbone interact. energy: -2.750 local terms energy: -497.521307 where: bonds (distance) C4'-P energy: -100.167 bonds (distance) P-C4' energy: -99.571 flat angles C4'-P-C4' energy: -109.343 flat angles P-C4'-P energy: -70.268 tors. eta vs tors. theta energy: -118.173 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1589.611790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.611790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.890253 (E_RNA) where: Base-Base interactions energy: -1125.324 where: short stacking energy: -430.842 Base-Backbone interact. energy: -1.844 local terms energy: -464.722326 where: bonds (distance) C4'-P energy: -86.775 bonds (distance) P-C4' energy: -91.626 flat angles C4'-P-C4' energy: -98.964 flat angles P-C4'-P energy: -64.212 tors. eta vs tors. theta energy: -123.146 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: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1539.107503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.107503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.655783 (E_RNA) where: Base-Base interactions energy: -1086.447 where: short stacking energy: -437.866 Base-Backbone interact. energy: 3.939 local terms energy: -458.147189 where: bonds (distance) C4'-P energy: -78.805 bonds (distance) P-C4' energy: -85.183 flat angles C4'-P-C4' energy: -107.009 flat angles P-C4'-P energy: -59.984 tors. eta vs tors. theta energy: -127.165 Dist. restrs. and SS energy: 1.548 (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: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1447.842022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.842022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.972927 (E_RNA) where: Base-Base interactions energy: -1031.203 where: short stacking energy: -421.667 Base-Backbone interact. energy: -1.871 local terms energy: -416.898843 where: bonds (distance) C4'-P energy: -76.603 bonds (distance) P-C4' energy: -83.534 flat angles C4'-P-C4' energy: -91.620 flat angles P-C4'-P energy: -52.375 tors. eta vs tors. theta energy: -112.767 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1387.303704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.303704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.585725 (E_RNA) where: Base-Base interactions energy: -966.237 where: short stacking energy: -377.254 Base-Backbone interact. energy: 6.012 local terms energy: -431.361312 where: bonds (distance) C4'-P energy: -94.138 bonds (distance) P-C4' energy: -88.480 flat angles C4'-P-C4' energy: -93.009 flat angles P-C4'-P energy: -45.431 tors. eta vs tors. theta energy: -110.304 Dist. restrs. and SS energy: 4.282 (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: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1289.579098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.579098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.146693 (E_RNA) where: Base-Base interactions energy: -883.957 where: short stacking energy: -340.953 Base-Backbone interact. energy: -0.503 local terms energy: -413.686772 where: bonds (distance) C4'-P energy: -82.644 bonds (distance) P-C4' energy: -87.544 flat angles C4'-P-C4' energy: -93.436 flat angles P-C4'-P energy: -57.219 tors. eta vs tors. theta energy: -92.844 Dist. restrs. and SS energy: 8.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1253.585074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.585074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.608908 (E_RNA) where: Base-Base interactions energy: -895.749 where: short stacking energy: -326.990 Base-Backbone interact. energy: -3.223 local terms energy: -361.636542 where: bonds (distance) C4'-P energy: -73.274 bonds (distance) P-C4' energy: -76.337 flat angles C4'-P-C4' energy: -86.941 flat angles P-C4'-P energy: -49.894 tors. eta vs tors. theta energy: -75.190 Dist. restrs. and SS energy: 7.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1153.815998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.815998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.641908 (E_RNA) where: Base-Base interactions energy: -797.688 where: short stacking energy: -313.332 Base-Backbone interact. energy: -0.476 local terms energy: -361.477624 where: bonds (distance) C4'-P energy: -80.790 bonds (distance) P-C4' energy: -87.486 flat angles C4'-P-C4' energy: -80.952 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -73.409 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1131.333774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.333774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.762748 (E_RNA) where: Base-Base interactions energy: -779.112 where: short stacking energy: -317.064 Base-Backbone interact. energy: 0.735 local terms energy: -363.385439 where: bonds (distance) C4'-P energy: -73.068 bonds (distance) P-C4' energy: -62.844 flat angles C4'-P-C4' energy: -89.492 flat angles P-C4'-P energy: -54.919 tors. eta vs tors. theta energy: -83.063 Dist. restrs. and SS energy: 10.429 (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: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1024.823445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.823445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.865657 (E_RNA) where: Base-Base interactions energy: -694.929 where: short stacking energy: -291.397 Base-Backbone interact. energy: 1.800 local terms energy: -343.736356 where: bonds (distance) C4'-P energy: -71.299 bonds (distance) P-C4' energy: -83.665 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -57.021 tors. eta vs tors. theta energy: -74.542 Dist. restrs. and SS energy: 12.042 (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: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1639.765514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.765514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.667549 (E_RNA) where: Base-Base interactions energy: -1178.798 where: short stacking energy: -449.215 Base-Backbone interact. energy: -0.977 local terms energy: -460.892433 where: bonds (distance) C4'-P energy: -86.483 bonds (distance) P-C4' energy: -92.755 flat angles C4'-P-C4' energy: -99.696 flat angles P-C4'-P energy: -63.724 tors. eta vs tors. theta energy: -118.236 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1603.925292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.925292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.710985 (E_RNA) where: Base-Base interactions energy: -1115.140 where: short stacking energy: -445.853 Base-Backbone interact. energy: -2.246 local terms energy: -489.325362 where: bonds (distance) C4'-P energy: -89.417 bonds (distance) P-C4' energy: -105.719 flat angles C4'-P-C4' energy: -100.274 flat angles P-C4'-P energy: -72.242 tors. eta vs tors. theta energy: -121.674 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1563.752046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.752046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.808134 (E_RNA) where: Base-Base interactions energy: -1076.752 where: short stacking energy: -424.080 Base-Backbone interact. energy: -3.639 local terms energy: -484.416789 where: bonds (distance) C4'-P energy: -93.954 bonds (distance) P-C4' energy: -98.023 flat angles C4'-P-C4' energy: -104.940 flat angles P-C4'-P energy: -68.322 tors. eta vs tors. theta energy: -119.178 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1482.748955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.748955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.501669 (E_RNA) where: Base-Base interactions energy: -1059.231 where: short stacking energy: -417.990 Base-Backbone interact. energy: -4.191 local terms energy: -423.080105 where: bonds (distance) C4'-P energy: -77.374 bonds (distance) P-C4' energy: -98.299 flat angles C4'-P-C4' energy: -86.603 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -114.974 Dist. restrs. and SS energy: 3.753 (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: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1385.722184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.722184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.150152 (E_RNA) where: Base-Base interactions energy: -976.826 where: short stacking energy: -386.203 Base-Backbone interact. energy: 2.182 local terms energy: -412.506020 where: bonds (distance) C4'-P energy: -81.090 bonds (distance) P-C4' energy: -87.776 flat angles C4'-P-C4' energy: -83.329 flat angles P-C4'-P energy: -62.828 tors. eta vs tors. theta energy: -97.483 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1293.154292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.154292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.745294 (E_RNA) where: Base-Base interactions energy: -916.147 where: short stacking energy: -366.348 Base-Backbone interact. energy: 2.535 local terms energy: -388.133447 where: bonds (distance) C4'-P energy: -80.652 bonds (distance) P-C4' energy: -74.865 flat angles C4'-P-C4' energy: -84.777 flat angles P-C4'-P energy: -56.046 tors. eta vs tors. theta energy: -91.792 Dist. restrs. and SS energy: 8.591 (S_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: 481 Temperature: 1.200000 Total energy: -1255.923813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.923813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.866936 (E_RNA) where: Base-Base interactions energy: -885.413 where: short stacking energy: -344.244 Base-Backbone interact. energy: -2.337 local terms energy: -373.116824 where: bonds (distance) C4'-P energy: -79.813 bonds (distance) P-C4' energy: -66.883 flat angles C4'-P-C4' energy: -81.924 flat angles P-C4'-P energy: -49.925 tors. eta vs tors. theta energy: -94.573 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: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1162.090226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.090226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.257526 (E_RNA) where: Base-Base interactions energy: -816.154 where: short stacking energy: -324.239 Base-Backbone interact. energy: -1.065 local terms energy: -352.038406 where: bonds (distance) C4'-P energy: -78.151 bonds (distance) P-C4' energy: -65.026 flat angles C4'-P-C4' energy: -95.230 flat angles P-C4'-P energy: -48.289 tors. eta vs tors. theta energy: -65.341 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1101.313684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.313684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.627775 (E_RNA) where: Base-Base interactions energy: -774.928 where: short stacking energy: -309.202 Base-Backbone interact. energy: 3.557 local terms energy: -345.256591 where: bonds (distance) C4'-P energy: -66.238 bonds (distance) P-C4' energy: -73.030 flat angles C4'-P-C4' energy: -89.111 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -76.314 Dist. restrs. and SS energy: 15.314 (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: 481 Temperature: 1.350000 Total energy: -990.907556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.907556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.880893 (E_RNA) where: Base-Base interactions energy: -665.780 where: short stacking energy: -263.431 Base-Backbone interact. energy: 3.251 local terms energy: -335.351818 where: bonds (distance) C4'-P energy: -79.347 bonds (distance) P-C4' energy: -83.712 flat angles C4'-P-C4' energy: -73.690 flat angles P-C4'-P energy: -51.784 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 6.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1648.018417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.018417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.730360 (E_RNA) where: Base-Base interactions energy: -1169.232 where: short stacking energy: -460.433 Base-Backbone interact. energy: -2.091 local terms energy: -477.407528 where: bonds (distance) C4'-P energy: -88.061 bonds (distance) P-C4' energy: -91.798 flat angles C4'-P-C4' energy: -99.707 flat angles P-C4'-P energy: -72.557 tors. eta vs tors. theta energy: -125.284 Dist. restrs. and SS energy: 0.712 (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: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1583.030045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.030045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.781179 (E_RNA) where: Base-Base interactions energy: -1127.991 where: short stacking energy: -442.547 Base-Backbone interact. energy: -2.915 local terms energy: -456.875520 where: bonds (distance) C4'-P energy: -83.249 bonds (distance) P-C4' energy: -79.967 flat angles C4'-P-C4' energy: -93.615 flat angles P-C4'-P energy: -74.126 tors. eta vs tors. theta energy: -125.918 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1575.643461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.643461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.274269 (E_RNA) where: Base-Base interactions energy: -1105.673 where: short stacking energy: -425.141 Base-Backbone interact. energy: -1.034 local terms energy: -470.566769 where: bonds (distance) C4'-P energy: -81.571 bonds (distance) P-C4' energy: -99.595 flat angles C4'-P-C4' energy: -99.240 flat angles P-C4'-P energy: -68.799 tors. eta vs tors. theta energy: -121.362 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: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1448.307775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.307775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.334845 (E_RNA) where: Base-Base interactions energy: -1004.239 where: short stacking energy: -391.876 Base-Backbone interact. energy: -3.596 local terms energy: -443.499615 where: bonds (distance) C4'-P energy: -84.175 bonds (distance) P-C4' energy: -92.664 flat angles C4'-P-C4' energy: -95.527 flat angles P-C4'-P energy: -63.195 tors. eta vs tors. theta energy: -107.938 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1338.860984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.860984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.210790 (E_RNA) where: Base-Base interactions energy: -940.305 where: short stacking energy: -362.179 Base-Backbone interact. energy: -2.617 local terms energy: -402.288864 where: bonds (distance) C4'-P energy: -85.732 bonds (distance) P-C4' energy: -75.478 flat angles C4'-P-C4' energy: -89.193 flat angles P-C4'-P energy: -55.999 tors. eta vs tors. theta energy: -95.886 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1343.872346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.872346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.409975 (E_RNA) where: Base-Base interactions energy: -920.273 where: short stacking energy: -384.290 Base-Backbone interact. energy: 2.448 local terms energy: -431.585130 where: bonds (distance) C4'-P energy: -78.017 bonds (distance) P-C4' energy: -95.346 flat angles C4'-P-C4' energy: -101.104 flat angles P-C4'-P energy: -53.154 tors. eta vs tors. theta energy: -103.964 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: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1220.875723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.875723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.368449 (E_RNA) where: Base-Base interactions energy: -830.921 where: short stacking energy: -337.444 Base-Backbone interact. energy: -0.750 local terms energy: -390.697002 where: bonds (distance) C4'-P energy: -79.759 bonds (distance) P-C4' energy: -81.774 flat angles C4'-P-C4' energy: -99.699 flat angles P-C4'-P energy: -57.204 tors. eta vs tors. theta energy: -72.260 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1171.273479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.273479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.058984 (E_RNA) where: Base-Base interactions energy: -837.488 where: short stacking energy: -308.716 Base-Backbone interact. energy: 1.867 local terms energy: -337.438260 where: bonds (distance) C4'-P energy: -68.844 bonds (distance) P-C4' energy: -68.738 flat angles C4'-P-C4' energy: -77.691 flat angles P-C4'-P energy: -51.629 tors. eta vs tors. theta energy: -70.537 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1104.579176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.579176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.288613 (E_RNA) where: Base-Base interactions energy: -772.234 where: short stacking energy: -291.410 Base-Backbone interact. energy: 3.869 local terms energy: -349.923384 where: bonds (distance) C4'-P energy: -78.054 bonds (distance) P-C4' energy: -80.865 flat angles C4'-P-C4' energy: -75.748 flat angles P-C4'-P energy: -41.551 tors. eta vs tors. theta energy: -73.705 Dist. restrs. and SS energy: 13.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1017.027758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.027758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.425030 (E_RNA) where: Base-Base interactions energy: -718.502 where: short stacking energy: -294.973 Base-Backbone interact. energy: 3.133 local terms energy: -316.055784 where: bonds (distance) C4'-P energy: -76.449 bonds (distance) P-C4' energy: -74.260 flat angles C4'-P-C4' energy: -75.466 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -55.885 Dist. restrs. and SS energy: 14.397 (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: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1664.428749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.428749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.490516 (E_RNA) where: Base-Base interactions energy: -1179.025 where: short stacking energy: -448.384 Base-Backbone interact. energy: -3.121 local terms energy: -483.344460 where: bonds (distance) C4'-P energy: -94.020 bonds (distance) P-C4' energy: -85.952 flat angles C4'-P-C4' energy: -113.648 flat angles P-C4'-P energy: -65.270 tors. eta vs tors. theta energy: -124.454 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1599.086911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.086911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.905712 (E_RNA) where: Base-Base interactions energy: -1133.251 where: short stacking energy: -451.396 Base-Backbone interact. energy: -4.842 local terms energy: -462.812599 where: bonds (distance) C4'-P energy: -92.011 bonds (distance) P-C4' energy: -90.821 flat angles C4'-P-C4' energy: -96.634 flat angles P-C4'-P energy: -63.355 tors. eta vs tors. theta energy: -119.992 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: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1561.681439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.681439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.622632 (E_RNA) where: Base-Base interactions energy: -1101.707 where: short stacking energy: -428.216 Base-Backbone interact. energy: -3.478 local terms energy: -462.437848 where: bonds (distance) C4'-P energy: -73.826 bonds (distance) P-C4' energy: -93.105 flat angles C4'-P-C4' energy: -101.791 flat angles P-C4'-P energy: -71.137 tors. eta vs tors. theta energy: -122.579 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: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1477.520988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.520988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.046598 (E_RNA) where: Base-Base interactions energy: -1057.941 where: short stacking energy: -421.850 Base-Backbone interact. energy: 4.752 local terms energy: -426.857308 where: bonds (distance) C4'-P energy: -73.098 bonds (distance) P-C4' energy: -78.993 flat angles C4'-P-C4' energy: -91.191 flat angles P-C4'-P energy: -66.090 tors. eta vs tors. theta energy: -117.485 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1339.187856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.187856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.692693 (E_RNA) where: Base-Base interactions energy: -962.510 where: short stacking energy: -378.741 Base-Backbone interact. energy: 0.197 local terms energy: -379.379971 where: bonds (distance) C4'-P energy: -71.110 bonds (distance) P-C4' energy: -82.591 flat angles C4'-P-C4' energy: -80.942 flat angles P-C4'-P energy: -50.790 tors. eta vs tors. theta energy: -93.947 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1329.437958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.437958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.446316 (E_RNA) where: Base-Base interactions energy: -931.080 where: short stacking energy: -371.374 Base-Backbone interact. energy: 0.411 local terms energy: -404.777385 where: bonds (distance) C4'-P energy: -79.538 bonds (distance) P-C4' energy: -82.672 flat angles C4'-P-C4' energy: -92.406 flat angles P-C4'-P energy: -58.136 tors. eta vs tors. theta energy: -92.025 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1238.214192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.214192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.190407 (E_RNA) where: Base-Base interactions energy: -850.823 where: short stacking energy: -338.350 Base-Backbone interact. energy: -1.538 local terms energy: -386.830122 where: bonds (distance) C4'-P energy: -84.986 bonds (distance) P-C4' energy: -73.223 flat angles C4'-P-C4' energy: -89.227 flat angles P-C4'-P energy: -53.779 tors. eta vs tors. theta energy: -85.614 Dist. restrs. and SS energy: 0.976 (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: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1185.390038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.390038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.725141 (E_RNA) where: Base-Base interactions energy: -817.206 where: short stacking energy: -323.139 Base-Backbone interact. energy: -5.164 local terms energy: -365.354859 where: bonds (distance) C4'-P energy: -72.669 bonds (distance) P-C4' energy: -94.276 flat angles C4'-P-C4' energy: -65.871 flat angles P-C4'-P energy: -51.715 tors. eta vs tors. theta energy: -80.823 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1109.415560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.415560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.573515 (E_RNA) where: Base-Base interactions energy: -784.542 where: short stacking energy: -288.402 Base-Backbone interact. energy: -0.705 local terms energy: -337.326890 where: bonds (distance) C4'-P energy: -75.450 bonds (distance) P-C4' energy: -62.449 flat angles C4'-P-C4' energy: -78.532 flat angles P-C4'-P energy: -49.324 tors. eta vs tors. theta energy: -71.571 Dist. restrs. and SS energy: 13.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -994.138960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.138960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.461027 (E_RNA) where: Base-Base interactions energy: -696.648 where: short stacking energy: -282.439 Base-Backbone interact. energy: 0.246 local terms energy: -308.058606 where: bonds (distance) C4'-P energy: -63.369 bonds (distance) P-C4' energy: -72.118 flat angles C4'-P-C4' energy: -62.698 flat angles P-C4'-P energy: -48.466 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: 10.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1665.358276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.358276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.702217 (E_RNA) where: Base-Base interactions energy: -1173.757 where: short stacking energy: -467.271 Base-Backbone interact. energy: -2.619 local terms energy: -490.326687 where: bonds (distance) C4'-P energy: -92.376 bonds (distance) P-C4' energy: -105.760 flat angles C4'-P-C4' energy: -106.878 flat angles P-C4'-P energy: -65.265 tors. eta vs tors. theta energy: -120.048 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: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1593.576751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.576751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.716525 (E_RNA) where: Base-Base interactions energy: -1145.977 where: short stacking energy: -425.985 Base-Backbone interact. energy: 1.120 local terms energy: -449.860278 where: bonds (distance) C4'-P energy: -88.013 bonds (distance) P-C4' energy: -74.318 flat angles C4'-P-C4' energy: -104.181 flat angles P-C4'-P energy: -63.924 tors. eta vs tors. theta energy: -119.424 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1563.321323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.321323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.834628 (E_RNA) where: Base-Base interactions energy: -1101.371 where: short stacking energy: -445.733 Base-Backbone interact. energy: 1.918 local terms energy: -468.381858 where: bonds (distance) C4'-P energy: -92.050 bonds (distance) P-C4' energy: -78.824 flat angles C4'-P-C4' energy: -102.217 flat angles P-C4'-P energy: -78.036 tors. eta vs tors. theta energy: -117.255 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1476.675293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.675293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.220757 (E_RNA) where: Base-Base interactions energy: -1038.882 where: short stacking energy: -411.066 Base-Backbone interact. energy: -2.790 local terms energy: -437.548527 where: bonds (distance) C4'-P energy: -86.700 bonds (distance) P-C4' energy: -81.684 flat angles C4'-P-C4' energy: -91.759 flat angles P-C4'-P energy: -67.784 tors. eta vs tors. theta energy: -109.621 Dist. restrs. and SS energy: 2.545 (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: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1385.499049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.499049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.409027 (E_RNA) where: Base-Base interactions energy: -966.064 where: short stacking energy: -382.693 Base-Backbone interact. energy: -3.336 local terms energy: -417.008606 where: bonds (distance) C4'-P energy: -73.684 bonds (distance) P-C4' energy: -82.983 flat angles C4'-P-C4' energy: -93.326 flat angles P-C4'-P energy: -59.746 tors. eta vs tors. theta energy: -107.270 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: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1295.031982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.031982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.920855 (E_RNA) where: Base-Base interactions energy: -903.152 where: short stacking energy: -351.147 Base-Backbone interact. energy: 0.821 local terms energy: -395.589101 where: bonds (distance) C4'-P energy: -73.568 bonds (distance) P-C4' energy: -86.629 flat angles C4'-P-C4' energy: -94.925 flat angles P-C4'-P energy: -56.387 tors. eta vs tors. theta energy: -84.080 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1232.439732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.439732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.020970 (E_RNA) where: Base-Base interactions energy: -848.907 where: short stacking energy: -331.581 Base-Backbone interact. energy: -2.337 local terms energy: -383.777468 where: bonds (distance) C4'-P energy: -80.998 bonds (distance) P-C4' energy: -70.169 flat angles C4'-P-C4' energy: -85.917 flat angles P-C4'-P energy: -62.628 tors. eta vs tors. theta energy: -84.066 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: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1250.351231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.351231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.863696 (E_RNA) where: Base-Base interactions energy: -865.394 where: short stacking energy: -345.711 Base-Backbone interact. energy: -2.283 local terms energy: -385.187295 where: bonds (distance) C4'-P energy: -88.089 bonds (distance) P-C4' energy: -90.491 flat angles C4'-P-C4' energy: -64.279 flat angles P-C4'-P energy: -52.018 tors. eta vs tors. theta energy: -90.311 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1098.510765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.510765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.831692 (E_RNA) where: Base-Base interactions energy: -756.754 where: short stacking energy: -299.506 Base-Backbone interact. energy: -4.998 local terms energy: -348.079629 where: bonds (distance) C4'-P energy: -75.392 bonds (distance) P-C4' energy: -79.252 flat angles C4'-P-C4' energy: -71.972 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -77.867 Dist. restrs. and SS energy: 11.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -974.512615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.512615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.421643 (E_RNA) where: Base-Base interactions energy: -652.370 where: short stacking energy: -256.456 Base-Backbone interact. energy: -1.450 local terms energy: -338.601568 where: bonds (distance) C4'-P energy: -69.464 bonds (distance) P-C4' energy: -72.575 flat angles C4'-P-C4' energy: -87.243 flat angles P-C4'-P energy: -51.778 tors. eta vs tors. theta energy: -57.543 Dist. restrs. and SS energy: 17.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1635.239379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.239379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.626766 (E_RNA) where: Base-Base interactions energy: -1159.811 where: short stacking energy: -426.503 Base-Backbone interact. energy: -3.200 local terms energy: -472.616018 where: bonds (distance) C4'-P energy: -88.521 bonds (distance) P-C4' energy: -100.601 flat angles C4'-P-C4' energy: -99.858 flat angles P-C4'-P energy: -66.252 tors. eta vs tors. theta energy: -117.383 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1575.039425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.039425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.976815 (E_RNA) where: Base-Base interactions energy: -1106.771 where: short stacking energy: -447.522 Base-Backbone interact. energy: -2.056 local terms energy: -471.149749 where: bonds (distance) C4'-P energy: -86.736 bonds (distance) P-C4' energy: -87.625 flat angles C4'-P-C4' energy: -109.908 flat angles P-C4'-P energy: -66.202 tors. eta vs tors. theta energy: -120.679 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: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1550.546122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.546122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.133120 (E_RNA) where: Base-Base interactions energy: -1101.067 where: short stacking energy: -414.777 Base-Backbone interact. energy: 1.559 local terms energy: -452.624652 where: bonds (distance) C4'-P energy: -82.388 bonds (distance) P-C4' energy: -91.551 flat angles C4'-P-C4' energy: -94.640 flat angles P-C4'-P energy: -62.100 tors. eta vs tors. theta energy: -121.946 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1478.504507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.504507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.911787 (E_RNA) where: Base-Base interactions energy: -1036.871 where: short stacking energy: -397.165 Base-Backbone interact. energy: 0.544 local terms energy: -446.584329 where: bonds (distance) C4'-P energy: -88.320 bonds (distance) P-C4' energy: -91.242 flat angles C4'-P-C4' energy: -101.717 flat angles P-C4'-P energy: -59.817 tors. eta vs tors. theta energy: -105.488 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1395.119621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.119621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.167544 (E_RNA) where: Base-Base interactions energy: -979.889 where: short stacking energy: -395.460 Base-Backbone interact. energy: 4.985 local terms energy: -423.262748 where: bonds (distance) C4'-P energy: -78.031 bonds (distance) P-C4' energy: -71.067 flat angles C4'-P-C4' energy: -104.558 flat angles P-C4'-P energy: -62.715 tors. eta vs tors. theta energy: -106.893 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1269.969141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.969141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.541842 (E_RNA) where: Base-Base interactions energy: -867.612 where: short stacking energy: -337.655 Base-Backbone interact. energy: -1.209 local terms energy: -406.720194 where: bonds (distance) C4'-P energy: -82.239 bonds (distance) P-C4' energy: -76.557 flat angles C4'-P-C4' energy: -90.973 flat angles P-C4'-P energy: -61.751 tors. eta vs tors. theta energy: -95.200 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1198.284747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.284747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.622252 (E_RNA) where: Base-Base interactions energy: -835.249 where: short stacking energy: -320.186 Base-Backbone interact. energy: 5.850 local terms energy: -370.223947 where: bonds (distance) C4'-P energy: -81.780 bonds (distance) P-C4' energy: -74.078 flat angles C4'-P-C4' energy: -79.865 flat angles P-C4'-P energy: -65.511 tors. eta vs tors. theta energy: -68.990 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1229.053211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.053211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.002873 (E_RNA) where: Base-Base interactions energy: -857.031 where: short stacking energy: -343.340 Base-Backbone interact. energy: -0.869 local terms energy: -377.102667 where: bonds (distance) C4'-P energy: -77.792 bonds (distance) P-C4' energy: -80.070 flat angles C4'-P-C4' energy: -85.304 flat angles P-C4'-P energy: -53.403 tors. eta vs tors. theta energy: -80.534 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1145.667734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.667734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.071266 (E_RNA) where: Base-Base interactions energy: -794.831 where: short stacking energy: -297.479 Base-Backbone interact. energy: 0.568 local terms energy: -360.807367 where: bonds (distance) C4'-P energy: -68.578 bonds (distance) P-C4' energy: -72.735 flat angles C4'-P-C4' energy: -85.267 flat angles P-C4'-P energy: -55.679 tors. eta vs tors. theta energy: -78.548 Dist. restrs. and SS energy: 9.404 (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: 485 Temperature: 1.350000 Total energy: -969.275549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.275549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.726250 (E_RNA) where: Base-Base interactions energy: -678.809 where: short stacking energy: -283.675 Base-Backbone interact. energy: 5.241 local terms energy: -307.158573 where: bonds (distance) C4'-P energy: -65.447 bonds (distance) P-C4' energy: -75.300 flat angles C4'-P-C4' energy: -73.247 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -53.819 Dist. restrs. and SS energy: 11.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1652.174316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.174316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.625092 (E_RNA) where: Base-Base interactions energy: -1166.759 where: short stacking energy: -478.646 Base-Backbone interact. energy: -3.593 local terms energy: -482.273079 where: bonds (distance) C4'-P energy: -83.574 bonds (distance) P-C4' energy: -95.852 flat angles C4'-P-C4' energy: -103.833 flat angles P-C4'-P energy: -78.532 tors. eta vs tors. theta energy: -120.483 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1562.260591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.260591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.374495 (E_RNA) where: Base-Base interactions energy: -1085.906 where: short stacking energy: -420.139 Base-Backbone interact. energy: -2.904 local terms energy: -478.564574 where: bonds (distance) C4'-P energy: -89.932 bonds (distance) P-C4' energy: -94.231 flat angles C4'-P-C4' energy: -105.346 flat angles P-C4'-P energy: -66.991 tors. eta vs tors. theta energy: -122.065 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: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1499.353493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.353493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.444397 (E_RNA) where: Base-Base interactions energy: -1050.972 where: short stacking energy: -422.724 Base-Backbone interact. energy: -3.853 local terms energy: -446.619573 where: bonds (distance) C4'-P energy: -89.607 bonds (distance) P-C4' energy: -91.946 flat angles C4'-P-C4' energy: -91.469 flat angles P-C4'-P energy: -52.022 tors. eta vs tors. theta energy: -121.575 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1491.596358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.596358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.104569 (E_RNA) where: Base-Base interactions energy: -1058.977 where: short stacking energy: -394.385 Base-Backbone interact. energy: 0.017 local terms energy: -434.144427 where: bonds (distance) C4'-P energy: -84.096 bonds (distance) P-C4' energy: -86.692 flat angles C4'-P-C4' energy: -89.324 flat angles P-C4'-P energy: -59.462 tors. eta vs tors. theta energy: -114.570 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1361.973142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.973142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.768704 (E_RNA) where: Base-Base interactions energy: -952.192 where: short stacking energy: -386.064 Base-Backbone interact. energy: -1.927 local terms energy: -413.650442 where: bonds (distance) C4'-P energy: -67.403 bonds (distance) P-C4' energy: -89.963 flat angles C4'-P-C4' energy: -86.592 flat angles P-C4'-P energy: -68.586 tors. eta vs tors. theta energy: -101.108 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: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1265.426857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.426857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.313418 (E_RNA) where: Base-Base interactions energy: -883.222 where: short stacking energy: -369.186 Base-Backbone interact. energy: -0.907 local terms energy: -384.184347 where: bonds (distance) C4'-P energy: -71.817 bonds (distance) P-C4' energy: -69.376 flat angles C4'-P-C4' energy: -87.552 flat angles P-C4'-P energy: -65.969 tors. eta vs tors. theta energy: -89.470 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: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1210.936285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.936285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.459221 (E_RNA) where: Base-Base interactions energy: -843.976 where: short stacking energy: -309.740 Base-Backbone interact. energy: -2.474 local terms energy: -367.009119 where: bonds (distance) C4'-P energy: -81.478 bonds (distance) P-C4' energy: -97.200 flat angles C4'-P-C4' energy: -81.758 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -64.679 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1155.713443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.713443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.366074 (E_RNA) where: Base-Base interactions energy: -788.879 where: short stacking energy: -322.567 Base-Backbone interact. energy: -1.132 local terms energy: -367.355268 where: bonds (distance) C4'-P energy: -68.832 bonds (distance) P-C4' energy: -93.239 flat angles C4'-P-C4' energy: -83.272 flat angles P-C4'-P energy: -44.260 tors. eta vs tors. theta energy: -77.752 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: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1113.806863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.806863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.026075 (E_RNA) where: Base-Base interactions energy: -791.604 where: short stacking energy: -327.752 Base-Backbone interact. energy: -1.923 local terms energy: -331.499750 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -70.241 flat angles C4'-P-C4' energy: -83.077 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -87.686 Dist. restrs. and SS energy: 11.219 (S_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: 486 Temperature: 1.350000 Total energy: -975.967935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.967935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.602959 (E_RNA) where: Base-Base interactions energy: -669.600 where: short stacking energy: -251.309 Base-Backbone interact. energy: 0.945 local terms energy: -315.947804 where: bonds (distance) C4'-P energy: -82.703 bonds (distance) P-C4' energy: -62.589 flat angles C4'-P-C4' energy: -70.295 flat angles P-C4'-P energy: -43.507 tors. eta vs tors. theta energy: -56.854 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: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1663.401323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.401323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.885419 (E_RNA) where: Base-Base interactions energy: -1171.703 where: short stacking energy: -458.973 Base-Backbone interact. energy: -0.711 local terms energy: -491.470855 where: bonds (distance) C4'-P energy: -93.057 bonds (distance) P-C4' energy: -93.439 flat angles C4'-P-C4' energy: -105.552 flat angles P-C4'-P energy: -67.705 tors. eta vs tors. theta energy: -131.718 Dist. restrs. and SS energy: 0.484 (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: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1573.604158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.604158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.170482 (E_RNA) where: Base-Base interactions energy: -1108.801 where: short stacking energy: -440.738 Base-Backbone interact. energy: -4.495 local terms energy: -463.875014 where: bonds (distance) C4'-P energy: -85.096 bonds (distance) P-C4' energy: -81.282 flat angles C4'-P-C4' energy: -105.704 flat angles P-C4'-P energy: -67.427 tors. eta vs tors. theta energy: -124.366 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1529.230695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.230695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.853852 (E_RNA) where: Base-Base interactions energy: -1087.744 where: short stacking energy: -408.027 Base-Backbone interact. energy: -3.438 local terms energy: -439.671766 where: bonds (distance) C4'-P energy: -86.393 bonds (distance) P-C4' energy: -91.670 flat angles C4'-P-C4' energy: -99.064 flat angles P-C4'-P energy: -56.938 tors. eta vs tors. theta energy: -105.606 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1526.407048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.407048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.001270 (E_RNA) where: Base-Base interactions energy: -1064.992 where: short stacking energy: -404.808 Base-Backbone interact. energy: 4.109 local terms energy: -467.118378 where: bonds (distance) C4'-P energy: -92.698 bonds (distance) P-C4' energy: -89.215 flat angles C4'-P-C4' energy: -105.870 flat angles P-C4'-P energy: -57.368 tors. eta vs tors. theta energy: -121.968 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1360.346608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.346608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.460000 (E_RNA) where: Base-Base interactions energy: -946.940 where: short stacking energy: -366.191 Base-Backbone interact. energy: 1.437 local terms energy: -418.956534 where: bonds (distance) C4'-P energy: -79.499 bonds (distance) P-C4' energy: -84.026 flat angles C4'-P-C4' energy: -85.983 flat angles P-C4'-P energy: -68.585 tors. eta vs tors. theta energy: -100.863 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1256.978057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.978057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.589457 (E_RNA) where: Base-Base interactions energy: -870.506 where: short stacking energy: -341.313 Base-Backbone interact. energy: 1.311 local terms energy: -393.393745 where: bonds (distance) C4'-P energy: -80.900 bonds (distance) P-C4' energy: -68.861 flat angles C4'-P-C4' energy: -92.006 flat angles P-C4'-P energy: -57.435 tors. eta vs tors. theta energy: -94.191 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1251.009775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.009775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.607894 (E_RNA) where: Base-Base interactions energy: -871.472 where: short stacking energy: -350.532 Base-Backbone interact. energy: -0.128 local terms energy: -382.008429 where: bonds (distance) C4'-P energy: -70.103 bonds (distance) P-C4' energy: -83.860 flat angles C4'-P-C4' energy: -87.456 flat angles P-C4'-P energy: -52.431 tors. eta vs tors. theta energy: -88.159 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1196.485476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.485476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.382630 (E_RNA) where: Base-Base interactions energy: -845.620 where: short stacking energy: -326.317 Base-Backbone interact. energy: -0.965 local terms energy: -359.798071 where: bonds (distance) C4'-P energy: -84.583 bonds (distance) P-C4' energy: -66.965 flat angles C4'-P-C4' energy: -78.981 flat angles P-C4'-P energy: -51.311 tors. eta vs tors. theta energy: -77.958 Dist. restrs. and SS energy: 9.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1097.729701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.729701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.736740 (E_RNA) where: Base-Base interactions energy: -762.986 where: short stacking energy: -283.564 Base-Backbone interact. energy: -1.419 local terms energy: -337.331646 where: bonds (distance) C4'-P energy: -76.506 bonds (distance) P-C4' energy: -67.952 flat angles C4'-P-C4' energy: -72.148 flat angles P-C4'-P energy: -50.589 tors. eta vs tors. theta energy: -70.135 Dist. restrs. and SS energy: 4.007 (S_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: 487 Temperature: 1.350000 Total energy: -986.259928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.259928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.281779 (E_RNA) where: Base-Base interactions energy: -668.104 where: short stacking energy: -266.775 Base-Backbone interact. energy: -1.718 local terms energy: -329.460515 where: bonds (distance) C4'-P energy: -84.086 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -84.777 flat angles P-C4'-P energy: -50.223 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: 13.022 (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: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1660.752880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.752880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.647419 (E_RNA) where: Base-Base interactions energy: -1168.693 where: short stacking energy: -449.688 Base-Backbone interact. energy: -0.780 local terms energy: -492.174047 where: bonds (distance) C4'-P energy: -87.842 bonds (distance) P-C4' energy: -97.689 flat angles C4'-P-C4' energy: -108.933 flat angles P-C4'-P energy: -72.719 tors. eta vs tors. theta energy: -124.992 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: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1587.665592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.665592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.929786 (E_RNA) where: Base-Base interactions energy: -1127.888 where: short stacking energy: -429.563 Base-Backbone interact. energy: -3.273 local terms energy: -460.768669 where: bonds (distance) C4'-P energy: -91.694 bonds (distance) P-C4' energy: -93.202 flat angles C4'-P-C4' energy: -89.266 flat angles P-C4'-P energy: -67.129 tors. eta vs tors. theta energy: -119.478 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1532.428012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.428012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.428081 (E_RNA) where: Base-Base interactions energy: -1082.450 where: short stacking energy: -423.958 Base-Backbone interact. energy: -1.293 local terms energy: -449.684675 where: bonds (distance) C4'-P energy: -86.146 bonds (distance) P-C4' energy: -90.184 flat angles C4'-P-C4' energy: -89.309 flat angles P-C4'-P energy: -59.444 tors. eta vs tors. theta energy: -124.602 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1491.308271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.308271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.818161 (E_RNA) where: Base-Base interactions energy: -1068.372 where: short stacking energy: -399.222 Base-Backbone interact. energy: 0.472 local terms energy: -424.919083 where: bonds (distance) C4'-P energy: -87.887 bonds (distance) P-C4' energy: -82.598 flat angles C4'-P-C4' energy: -91.937 flat angles P-C4'-P energy: -57.227 tors. eta vs tors. theta energy: -105.270 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1361.637850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.637850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.990618 (E_RNA) where: Base-Base interactions energy: -959.886 where: short stacking energy: -364.537 Base-Backbone interact. energy: -2.865 local terms energy: -400.239018 where: bonds (distance) C4'-P energy: -71.143 bonds (distance) P-C4' energy: -86.751 flat angles C4'-P-C4' energy: -85.193 flat angles P-C4'-P energy: -64.020 tors. eta vs tors. theta energy: -93.133 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: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1294.646125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.646125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.263713 (E_RNA) where: Base-Base interactions energy: -904.765 where: short stacking energy: -337.257 Base-Backbone interact. energy: -2.589 local terms energy: -389.910229 where: bonds (distance) C4'-P energy: -89.410 bonds (distance) P-C4' energy: -86.300 flat angles C4'-P-C4' energy: -85.399 flat angles P-C4'-P energy: -53.866 tors. eta vs tors. theta energy: -74.935 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1244.286248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.286248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.716666 (E_RNA) where: Base-Base interactions energy: -869.015 where: short stacking energy: -327.201 Base-Backbone interact. energy: 0.305 local terms energy: -379.006598 where: bonds (distance) C4'-P energy: -75.744 bonds (distance) P-C4' energy: -93.841 flat angles C4'-P-C4' energy: -80.627 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -86.214 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1163.914681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.914681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.612962 (E_RNA) where: Base-Base interactions energy: -816.000 where: short stacking energy: -337.280 Base-Backbone interact. energy: -2.000 local terms energy: -359.612809 where: bonds (distance) C4'-P energy: -80.032 bonds (distance) P-C4' energy: -75.539 flat angles C4'-P-C4' energy: -71.456 flat angles P-C4'-P energy: -48.998 tors. eta vs tors. theta energy: -83.589 Dist. restrs. and SS energy: 13.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1089.251660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.251660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.469773 (E_RNA) where: Base-Base interactions energy: -764.374 where: short stacking energy: -273.911 Base-Backbone interact. energy: -0.207 local terms energy: -326.889534 where: bonds (distance) C4'-P energy: -83.344 bonds (distance) P-C4' energy: -70.982 flat angles C4'-P-C4' energy: -78.182 flat angles P-C4'-P energy: -47.476 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -961.842898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.842898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.075891 (E_RNA) where: Base-Base interactions energy: -660.881 where: short stacking energy: -264.295 Base-Backbone interact. energy: -3.604 local terms energy: -308.591682 where: bonds (distance) C4'-P energy: -79.534 bonds (distance) P-C4' energy: -74.442 flat angles C4'-P-C4' energy: -75.768 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 11.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1668.929177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.929177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.245844 (E_RNA) where: Base-Base interactions energy: -1200.220 where: short stacking energy: -459.354 Base-Backbone interact. energy: -1.249 local terms energy: -467.777097 where: bonds (distance) C4'-P energy: -95.887 bonds (distance) P-C4' energy: -92.892 flat angles C4'-P-C4' energy: -95.599 flat angles P-C4'-P energy: -58.966 tors. eta vs tors. theta energy: -124.433 Dist. restrs. and SS energy: 0.317 (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: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1542.594353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.594353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.549078 (E_RNA) where: Base-Base interactions energy: -1093.972 where: short stacking energy: -427.917 Base-Backbone interact. energy: -2.159 local terms energy: -449.417791 where: bonds (distance) C4'-P energy: -86.354 bonds (distance) P-C4' energy: -93.045 flat angles C4'-P-C4' energy: -97.484 flat angles P-C4'-P energy: -56.753 tors. eta vs tors. theta energy: -115.781 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1556.345671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.345671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.143341 (E_RNA) where: Base-Base interactions energy: -1090.830 where: short stacking energy: -433.082 Base-Backbone interact. energy: -4.467 local terms energy: -464.846497 where: bonds (distance) C4'-P energy: -84.841 bonds (distance) P-C4' energy: -86.202 flat angles C4'-P-C4' energy: -106.176 flat angles P-C4'-P energy: -63.556 tors. eta vs tors. theta energy: -124.071 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: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1487.887463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.887463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.448808 (E_RNA) where: Base-Base interactions energy: -1055.418 where: short stacking energy: -396.894 Base-Backbone interact. energy: -2.204 local terms energy: -430.826282 where: bonds (distance) C4'-P energy: -82.657 bonds (distance) P-C4' energy: -93.197 flat angles C4'-P-C4' energy: -88.269 flat angles P-C4'-P energy: -61.063 tors. eta vs tors. theta energy: -105.639 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1408.679051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.679051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.238904 (E_RNA) where: Base-Base interactions energy: -965.689 where: short stacking energy: -368.326 Base-Backbone interact. energy: -3.457 local terms energy: -444.092875 where: bonds (distance) C4'-P energy: -83.654 bonds (distance) P-C4' energy: -88.969 flat angles C4'-P-C4' energy: -101.660 flat angles P-C4'-P energy: -62.076 tors. eta vs tors. theta energy: -107.735 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: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1331.346353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.346353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.027550 (E_RNA) where: Base-Base interactions energy: -921.456 where: short stacking energy: -353.315 Base-Backbone interact. energy: 1.839 local terms energy: -419.410789 where: bonds (distance) C4'-P energy: -89.567 bonds (distance) P-C4' energy: -91.631 flat angles C4'-P-C4' energy: -99.008 flat angles P-C4'-P energy: -52.007 tors. eta vs tors. theta energy: -87.198 Dist. restrs. and SS energy: 7.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1228.989145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.989145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.414630 (E_RNA) where: Base-Base interactions energy: -844.369 where: short stacking energy: -338.149 Base-Backbone interact. energy: -3.004 local terms energy: -386.041372 where: bonds (distance) C4'-P energy: -75.434 bonds (distance) P-C4' energy: -80.911 flat angles C4'-P-C4' energy: -91.680 flat angles P-C4'-P energy: -54.565 tors. eta vs tors. theta energy: -83.452 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: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1138.626068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.626068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.587086 (E_RNA) where: Base-Base interactions energy: -816.735 where: short stacking energy: -337.165 Base-Backbone interact. energy: 6.942 local terms energy: -344.794229 where: bonds (distance) C4'-P energy: -61.396 bonds (distance) P-C4' energy: -78.708 flat angles C4'-P-C4' energy: -71.155 flat angles P-C4'-P energy: -49.700 tors. eta vs tors. theta energy: -83.835 Dist. restrs. and SS energy: 15.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1143.926916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.926916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.472575 (E_RNA) where: Base-Base interactions energy: -811.891 where: short stacking energy: -295.914 Base-Backbone interact. energy: -1.686 local terms energy: -333.895405 where: bonds (distance) C4'-P energy: -61.439 bonds (distance) P-C4' energy: -73.019 flat angles C4'-P-C4' energy: -85.018 flat angles P-C4'-P energy: -48.282 tors. eta vs tors. theta energy: -66.137 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: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -947.420073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.420073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.639983 (E_RNA) where: Base-Base interactions energy: -639.561 where: short stacking energy: -255.290 Base-Backbone interact. energy: 2.642 local terms energy: -328.720161 where: bonds (distance) C4'-P energy: -73.028 bonds (distance) P-C4' energy: -83.067 flat angles C4'-P-C4' energy: -69.521 flat angles P-C4'-P energy: -48.602 tors. eta vs tors. theta energy: -54.502 Dist. restrs. and SS energy: 18.220 (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: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1670.957894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.957894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.450300 (E_RNA) where: Base-Base interactions energy: -1180.476 where: short stacking energy: -454.788 Base-Backbone interact. energy: -3.374 local terms energy: -487.599889 where: bonds (distance) C4'-P energy: -87.021 bonds (distance) P-C4' energy: -95.576 flat angles C4'-P-C4' energy: -103.241 flat angles P-C4'-P energy: -69.711 tors. eta vs tors. theta energy: -132.050 Dist. restrs. and SS energy: 0.492 (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: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1550.271832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.271832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.156939 (E_RNA) where: Base-Base interactions energy: -1080.996 where: short stacking energy: -442.514 Base-Backbone interact. energy: 0.892 local terms energy: -475.053177 where: bonds (distance) C4'-P energy: -85.127 bonds (distance) P-C4' energy: -97.782 flat angles C4'-P-C4' energy: -93.488 flat angles P-C4'-P energy: -70.335 tors. eta vs tors. theta energy: -128.321 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: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1546.678718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.678718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.140520 (E_RNA) where: Base-Base interactions energy: -1088.480 where: short stacking energy: -422.325 Base-Backbone interact. energy: -2.351 local terms energy: -459.309945 where: bonds (distance) C4'-P energy: -88.826 bonds (distance) P-C4' energy: -88.725 flat angles C4'-P-C4' energy: -103.723 flat angles P-C4'-P energy: -62.491 tors. eta vs tors. theta energy: -115.545 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: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1464.624586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.624586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.787705 (E_RNA) where: Base-Base interactions energy: -1036.801 where: short stacking energy: -389.868 Base-Backbone interact. energy: -2.236 local terms energy: -426.750811 where: bonds (distance) C4'-P energy: -82.633 bonds (distance) P-C4' energy: -84.903 flat angles C4'-P-C4' energy: -96.493 flat angles P-C4'-P energy: -54.644 tors. eta vs tors. theta energy: -108.077 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: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1399.390715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.390715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.688128 (E_RNA) where: Base-Base interactions energy: -978.548 where: short stacking energy: -388.135 Base-Backbone interact. energy: -3.452 local terms energy: -421.688417 where: bonds (distance) C4'-P energy: -80.112 bonds (distance) P-C4' energy: -86.665 flat angles C4'-P-C4' energy: -99.955 flat angles P-C4'-P energy: -49.035 tors. eta vs tors. theta energy: -105.921 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1297.820570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.820570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.524862 (E_RNA) where: Base-Base interactions energy: -909.719 where: short stacking energy: -365.092 Base-Backbone interact. energy: -0.211 local terms energy: -392.594796 where: bonds (distance) C4'-P energy: -77.207 bonds (distance) P-C4' energy: -75.805 flat angles C4'-P-C4' energy: -86.893 flat angles P-C4'-P energy: -57.883 tors. eta vs tors. theta energy: -94.806 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: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1242.349501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.349501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.241627 (E_RNA) where: Base-Base interactions energy: -862.722 where: short stacking energy: -331.898 Base-Backbone interact. energy: -3.987 local terms energy: -377.533043 where: bonds (distance) C4'-P energy: -69.747 bonds (distance) P-C4' energy: -85.812 flat angles C4'-P-C4' energy: -92.930 flat angles P-C4'-P energy: -47.653 tors. eta vs tors. theta energy: -81.390 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: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1120.126110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.126110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.942002 (E_RNA) where: Base-Base interactions energy: -774.970 where: short stacking energy: -287.656 Base-Backbone interact. energy: 1.360 local terms energy: -358.332250 where: bonds (distance) C4'-P energy: -77.749 bonds (distance) P-C4' energy: -83.321 flat angles C4'-P-C4' energy: -88.021 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -74.213 Dist. restrs. and SS energy: 11.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1098.800607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.800607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.769581 (E_RNA) where: Base-Base interactions energy: -770.021 where: short stacking energy: -332.943 Base-Backbone interact. energy: -3.397 local terms energy: -330.351775 where: bonds (distance) C4'-P energy: -73.311 bonds (distance) P-C4' energy: -74.976 flat angles C4'-P-C4' energy: -76.606 flat angles P-C4'-P energy: -44.506 tors. eta vs tors. theta energy: -60.953 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: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -972.331984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.331984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.615467 (E_RNA) where: Base-Base interactions energy: -670.423 where: short stacking energy: -270.054 Base-Backbone interact. energy: -1.133 local terms energy: -312.059790 where: bonds (distance) C4'-P energy: -68.276 bonds (distance) P-C4' energy: -69.801 flat angles C4'-P-C4' energy: -63.317 flat angles P-C4'-P energy: -55.695 tors. eta vs tors. theta energy: -54.970 Dist. restrs. and SS energy: 11.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1682.256053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.256053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.629818 (E_RNA) where: Base-Base interactions energy: -1201.255 where: short stacking energy: -455.764 Base-Backbone interact. energy: -1.798 local terms energy: -479.576749 where: bonds (distance) C4'-P energy: -95.179 bonds (distance) P-C4' energy: -107.260 flat angles C4'-P-C4' energy: -100.791 flat angles P-C4'-P energy: -52.015 tors. eta vs tors. theta energy: -124.332 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1584.496520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.496520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.321413 (E_RNA) where: Base-Base interactions energy: -1120.957 where: short stacking energy: -443.036 Base-Backbone interact. energy: 2.684 local terms energy: -471.048378 where: bonds (distance) C4'-P energy: -88.330 bonds (distance) P-C4' energy: -87.122 flat angles C4'-P-C4' energy: -98.799 flat angles P-C4'-P energy: -67.731 tors. eta vs tors. theta energy: -129.066 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1536.970548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.970548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.217958 (E_RNA) where: Base-Base interactions energy: -1067.629 where: short stacking energy: -434.491 Base-Backbone interact. energy: -2.444 local terms energy: -471.145611 where: bonds (distance) C4'-P energy: -97.406 bonds (distance) P-C4' energy: -90.696 flat angles C4'-P-C4' energy: -97.178 flat angles P-C4'-P energy: -61.221 tors. eta vs tors. theta energy: -124.645 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: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1435.049873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.049873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.832583 (E_RNA) where: Base-Base interactions energy: -1040.626 where: short stacking energy: -427.807 Base-Backbone interact. energy: 1.899 local terms energy: -400.104978 where: bonds (distance) C4'-P energy: -87.191 bonds (distance) P-C4' energy: -60.967 flat angles C4'-P-C4' energy: -96.834 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -116.099 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1388.129471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.129471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.137344 (E_RNA) where: Base-Base interactions energy: -972.856 where: short stacking energy: -393.035 Base-Backbone interact. energy: 0.617 local terms energy: -418.898519 where: bonds (distance) C4'-P energy: -84.390 bonds (distance) P-C4' energy: -77.767 flat angles C4'-P-C4' energy: -95.003 flat angles P-C4'-P energy: -52.233 tors. eta vs tors. theta energy: -109.505 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1291.815566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.815566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.135024 (E_RNA) where: Base-Base interactions energy: -924.526 where: short stacking energy: -363.189 Base-Backbone interact. energy: 2.229 local terms energy: -379.837529 where: bonds (distance) C4'-P energy: -70.145 bonds (distance) P-C4' energy: -85.272 flat angles C4'-P-C4' energy: -80.538 flat angles P-C4'-P energy: -58.649 tors. eta vs tors. theta energy: -85.234 Dist. restrs. and SS energy: 10.319 (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: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1195.177771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.177771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.711340 (E_RNA) where: Base-Base interactions energy: -832.149 where: short stacking energy: -315.948 Base-Backbone interact. energy: -1.379 local terms energy: -363.183147 where: bonds (distance) C4'-P energy: -86.267 bonds (distance) P-C4' energy: -77.323 flat angles C4'-P-C4' energy: -73.164 flat angles P-C4'-P energy: -50.194 tors. eta vs tors. theta energy: -76.236 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1135.896095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.896095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.793682 (E_RNA) where: Base-Base interactions energy: -786.693 where: short stacking energy: -302.694 Base-Backbone interact. energy: -2.775 local terms energy: -358.325990 where: bonds (distance) C4'-P energy: -59.872 bonds (distance) P-C4' energy: -69.778 flat angles C4'-P-C4' energy: -95.485 flat angles P-C4'-P energy: -65.263 tors. eta vs tors. theta energy: -67.928 Dist. restrs. and SS energy: 11.898 (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: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1092.982511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.982511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.386173 (E_RNA) where: Base-Base interactions energy: -772.261 where: short stacking energy: -298.771 Base-Backbone interact. energy: -0.943 local terms energy: -328.182588 where: bonds (distance) C4'-P energy: -75.920 bonds (distance) P-C4' energy: -77.521 flat angles C4'-P-C4' energy: -77.705 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -61.899 Dist. restrs. and SS energy: 8.404 (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: 491 Temperature: 1.350000 Total energy: -961.155064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.155064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.466119 (E_RNA) where: Base-Base interactions energy: -638.990 where: short stacking energy: -244.408 Base-Backbone interact. energy: -1.538 local terms energy: -331.938475 where: bonds (distance) C4'-P energy: -72.730 bonds (distance) P-C4' energy: -81.771 flat angles C4'-P-C4' energy: -78.049 flat angles P-C4'-P energy: -45.209 tors. eta vs tors. theta energy: -54.180 Dist. restrs. and SS energy: 11.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1676.062543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.062543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.707859 (E_RNA) where: Base-Base interactions energy: -1187.274 where: short stacking energy: -454.977 Base-Backbone interact. energy: -1.943 local terms energy: -487.490994 where: bonds (distance) C4'-P energy: -94.205 bonds (distance) P-C4' energy: -90.986 flat angles C4'-P-C4' energy: -105.783 flat angles P-C4'-P energy: -66.768 tors. eta vs tors. theta energy: -129.749 Dist. restrs. and SS energy: 0.645 (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: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1549.106335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.106335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.078019 (E_RNA) where: Base-Base interactions energy: -1081.332 where: short stacking energy: -419.674 Base-Backbone interact. energy: -2.351 local terms energy: -467.395233 where: bonds (distance) C4'-P energy: -84.726 bonds (distance) P-C4' energy: -94.565 flat angles C4'-P-C4' energy: -100.003 flat angles P-C4'-P energy: -66.583 tors. eta vs tors. theta energy: -121.518 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1526.013769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.013769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.248823 (E_RNA) where: Base-Base interactions energy: -1081.865 where: short stacking energy: -414.048 Base-Backbone interact. energy: -0.991 local terms energy: -448.392840 where: bonds (distance) C4'-P energy: -87.481 bonds (distance) P-C4' energy: -89.415 flat angles C4'-P-C4' energy: -95.465 flat angles P-C4'-P energy: -55.929 tors. eta vs tors. theta energy: -120.103 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1456.203986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.203986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.420565 (E_RNA) where: Base-Base interactions energy: -1015.612 where: short stacking energy: -424.518 Base-Backbone interact. energy: 2.500 local terms energy: -446.308490 where: bonds (distance) C4'-P energy: -87.358 bonds (distance) P-C4' energy: -85.739 flat angles C4'-P-C4' energy: -91.166 flat angles P-C4'-P energy: -62.459 tors. eta vs tors. theta energy: -119.586 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1388.237295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.237295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.395532 (E_RNA) where: Base-Base interactions energy: -978.586 where: short stacking energy: -384.191 Base-Backbone interact. energy: 1.564 local terms energy: -413.373691 where: bonds (distance) C4'-P energy: -83.530 bonds (distance) P-C4' energy: -92.134 flat angles C4'-P-C4' energy: -83.983 flat angles P-C4'-P energy: -49.405 tors. eta vs tors. theta energy: -104.321 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: 492 Temperature: 1.150000 Total energy: -1327.330480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.330480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.417979 (E_RNA) where: Base-Base interactions energy: -924.035 where: short stacking energy: -385.319 Base-Backbone interact. energy: -2.087 local terms energy: -409.295948 where: bonds (distance) C4'-P energy: -84.382 bonds (distance) P-C4' energy: -65.813 flat angles C4'-P-C4' energy: -83.533 flat angles P-C4'-P energy: -67.917 tors. eta vs tors. theta energy: -107.651 Dist. restrs. and SS energy: 8.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1162.954904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.954904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.305610 (E_RNA) where: Base-Base interactions energy: -808.736 where: short stacking energy: -325.423 Base-Backbone interact. energy: -0.070 local terms energy: -369.499100 where: bonds (distance) C4'-P energy: -77.045 bonds (distance) P-C4' energy: -76.975 flat angles C4'-P-C4' energy: -83.345 flat angles P-C4'-P energy: -54.424 tors. eta vs tors. theta energy: -77.710 Dist. restrs. and SS energy: 15.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1183.523415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.523415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.941269 (E_RNA) where: Base-Base interactions energy: -825.318 where: short stacking energy: -335.289 Base-Backbone interact. energy: -0.787 local terms energy: -360.836703 where: bonds (distance) C4'-P energy: -94.828 bonds (distance) P-C4' energy: -76.858 flat angles C4'-P-C4' energy: -74.841 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -67.445 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1095.582761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.582761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.412194 (E_RNA) where: Base-Base interactions energy: -770.355 where: short stacking energy: -300.158 Base-Backbone interact. energy: -2.005 local terms energy: -329.052955 where: bonds (distance) C4'-P energy: -59.237 bonds (distance) P-C4' energy: -80.024 flat angles C4'-P-C4' energy: -79.143 flat angles P-C4'-P energy: -58.130 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -950.373657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.373657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.571496 (E_RNA) where: Base-Base interactions energy: -670.908 where: short stacking energy: -267.356 Base-Backbone interact. energy: -1.358 local terms energy: -290.305541 where: bonds (distance) C4'-P energy: -52.253 bonds (distance) P-C4' energy: -84.084 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -64.912 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: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1686.397933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.397933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.392817 (E_RNA) where: Base-Base interactions energy: -1182.976 where: short stacking energy: -434.078 Base-Backbone interact. energy: -0.130 local terms energy: -504.286661 where: bonds (distance) C4'-P energy: -103.352 bonds (distance) P-C4' energy: -104.701 flat angles C4'-P-C4' energy: -107.290 flat angles P-C4'-P energy: -62.572 tors. eta vs tors. theta energy: -126.372 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1574.878884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.878884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.573656 (E_RNA) where: Base-Base interactions energy: -1104.241 where: short stacking energy: -437.110 Base-Backbone interact. energy: 1.224 local terms energy: -475.556843 where: bonds (distance) C4'-P energy: -83.868 bonds (distance) P-C4' energy: -94.689 flat angles C4'-P-C4' energy: -98.599 flat angles P-C4'-P energy: -74.660 tors. eta vs tors. theta energy: -123.741 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: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1528.553882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.553882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.361245 (E_RNA) where: Base-Base interactions energy: -1087.518 where: short stacking energy: -423.651 Base-Backbone interact. energy: -5.709 local terms energy: -438.134406 where: bonds (distance) C4'-P energy: -93.506 bonds (distance) P-C4' energy: -82.123 flat angles C4'-P-C4' energy: -87.435 flat angles P-C4'-P energy: -64.150 tors. eta vs tors. theta energy: -110.920 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: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1483.100888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.100888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.358983 (E_RNA) where: Base-Base interactions energy: -1030.803 where: short stacking energy: -402.116 Base-Backbone interact. energy: -1.729 local terms energy: -453.826180 where: bonds (distance) C4'-P energy: -83.105 bonds (distance) P-C4' energy: -82.884 flat angles C4'-P-C4' energy: -97.840 flat angles P-C4'-P energy: -72.570 tors. eta vs tors. theta energy: -117.426 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1431.765529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.765529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.093338 (E_RNA) where: Base-Base interactions energy: -992.307 where: short stacking energy: -407.746 Base-Backbone interact. energy: 0.326 local terms energy: -445.112633 where: bonds (distance) C4'-P energy: -87.425 bonds (distance) P-C4' energy: -94.734 flat angles C4'-P-C4' energy: -93.513 flat angles P-C4'-P energy: -62.241 tors. eta vs tors. theta energy: -107.199 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1304.326381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.326381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.553965 (E_RNA) where: Base-Base interactions energy: -918.616 where: short stacking energy: -375.295 Base-Backbone interact. energy: -5.017 local terms energy: -385.921614 where: bonds (distance) C4'-P energy: -68.834 bonds (distance) P-C4' energy: -79.313 flat angles C4'-P-C4' energy: -83.122 flat angles P-C4'-P energy: -56.584 tors. eta vs tors. theta energy: -98.069 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1169.838715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.838715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.747197 (E_RNA) where: Base-Base interactions energy: -806.671 where: short stacking energy: -319.288 Base-Backbone interact. energy: -1.592 local terms energy: -367.483837 where: bonds (distance) C4'-P energy: -77.606 bonds (distance) P-C4' energy: -72.674 flat angles C4'-P-C4' energy: -82.318 flat angles P-C4'-P energy: -54.432 tors. eta vs tors. theta energy: -80.454 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1160.544654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.544654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.497858 (E_RNA) where: Base-Base interactions energy: -822.961 where: short stacking energy: -310.563 Base-Backbone interact. energy: 0.198 local terms energy: -348.734366 where: bonds (distance) C4'-P energy: -73.887 bonds (distance) P-C4' energy: -77.726 flat angles C4'-P-C4' energy: -79.164 flat angles P-C4'-P energy: -49.934 tors. eta vs tors. theta energy: -68.024 Dist. restrs. and SS energy: 10.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1089.741893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.741893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.619489 (E_RNA) where: Base-Base interactions energy: -769.352 where: short stacking energy: -289.712 Base-Backbone interact. energy: -0.700 local terms energy: -320.567663 where: bonds (distance) C4'-P energy: -78.014 bonds (distance) P-C4' energy: -65.828 flat angles C4'-P-C4' energy: -68.305 flat angles P-C4'-P energy: -47.906 tors. eta vs tors. theta energy: -60.515 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: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -914.955281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.955281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.035543 (E_RNA) where: Base-Base interactions energy: -632.834 where: short stacking energy: -233.402 Base-Backbone interact. energy: -0.758 local terms energy: -294.442635 where: bonds (distance) C4'-P energy: -55.624 bonds (distance) P-C4' energy: -87.362 flat angles C4'-P-C4' energy: -70.398 flat angles P-C4'-P energy: -45.114 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 13.080 (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: 494 Temperature: 0.900000 Total energy: -1666.770086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.770086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.126515 (E_RNA) where: Base-Base interactions energy: -1181.120 where: short stacking energy: -472.463 Base-Backbone interact. energy: 0.012 local terms energy: -487.019410 where: bonds (distance) C4'-P energy: -82.431 bonds (distance) P-C4' energy: -98.203 flat angles C4'-P-C4' energy: -110.564 flat angles P-C4'-P energy: -59.199 tors. eta vs tors. theta energy: -136.622 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1599.142580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.142580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.243723 (E_RNA) where: Base-Base interactions energy: -1140.185 where: short stacking energy: -441.707 Base-Backbone interact. energy: 0.331 local terms energy: -463.389403 where: bonds (distance) C4'-P energy: -81.766 bonds (distance) P-C4' energy: -100.324 flat angles C4'-P-C4' energy: -102.727 flat angles P-C4'-P energy: -61.636 tors. eta vs tors. theta energy: -116.935 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1547.729287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.729287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.697558 (E_RNA) where: Base-Base interactions energy: -1073.820 where: short stacking energy: -427.000 Base-Backbone interact. energy: -3.471 local terms energy: -472.406742 where: bonds (distance) C4'-P energy: -89.817 bonds (distance) P-C4' energy: -97.535 flat angles C4'-P-C4' energy: -103.506 flat angles P-C4'-P energy: -64.252 tors. eta vs tors. theta energy: -117.297 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: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1487.015716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.015716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.359957 (E_RNA) where: Base-Base interactions energy: -1050.411 where: short stacking energy: -411.071 Base-Backbone interact. energy: -0.569 local terms energy: -439.379964 where: bonds (distance) C4'-P energy: -93.280 bonds (distance) P-C4' energy: -85.038 flat angles C4'-P-C4' energy: -85.784 flat angles P-C4'-P energy: -68.922 tors. eta vs tors. theta energy: -106.355 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1415.322473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.322473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.965588 (E_RNA) where: Base-Base interactions energy: -977.518 where: short stacking energy: -377.677 Base-Backbone interact. energy: -0.517 local terms energy: -440.930524 where: bonds (distance) C4'-P energy: -86.748 bonds (distance) P-C4' energy: -81.823 flat angles C4'-P-C4' energy: -106.543 flat angles P-C4'-P energy: -64.279 tors. eta vs tors. theta energy: -101.538 Dist. restrs. and SS energy: 3.643 (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: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1292.258626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.258626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.808448 (E_RNA) where: Base-Base interactions energy: -919.206 where: short stacking energy: -358.604 Base-Backbone interact. energy: -1.988 local terms energy: -373.614676 where: bonds (distance) C4'-P energy: -73.195 bonds (distance) P-C4' energy: -61.963 flat angles C4'-P-C4' energy: -88.705 flat angles P-C4'-P energy: -58.680 tors. eta vs tors. theta energy: -91.071 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: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1223.146424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.146424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.625392 (E_RNA) where: Base-Base interactions energy: -879.893 where: short stacking energy: -327.036 Base-Backbone interact. energy: -0.386 local terms energy: -351.346293 where: bonds (distance) C4'-P energy: -59.601 bonds (distance) P-C4' energy: -76.622 flat angles C4'-P-C4' energy: -84.736 flat angles P-C4'-P energy: -48.873 tors. eta vs tors. theta energy: -81.514 Dist. restrs. and SS energy: 8.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1146.953659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.953659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.043388 (E_RNA) where: Base-Base interactions energy: -796.017 where: short stacking energy: -306.744 Base-Backbone interact. energy: 6.837 local terms energy: -369.863434 where: bonds (distance) C4'-P energy: -64.581 bonds (distance) P-C4' energy: -78.554 flat angles C4'-P-C4' energy: -97.265 flat angles P-C4'-P energy: -44.802 tors. eta vs tors. theta energy: -84.662 Dist. restrs. and SS energy: 12.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1108.025285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.025285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.463864 (E_RNA) where: Base-Base interactions energy: -756.206 where: short stacking energy: -305.030 Base-Backbone interact. energy: -0.298 local terms energy: -353.960585 where: bonds (distance) C4'-P energy: -84.201 bonds (distance) P-C4' energy: -77.538 flat angles C4'-P-C4' energy: -79.954 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -73.951 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: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -868.071850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.071850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.326715 (E_RNA) where: Base-Base interactions energy: -595.636 where: short stacking energy: -237.280 Base-Backbone interact. energy: -0.915 local terms energy: -298.775921 where: bonds (distance) C4'-P energy: -74.525 bonds (distance) P-C4' energy: -78.460 flat angles C4'-P-C4' energy: -59.178 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 27.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1651.208335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.208335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.955159 (E_RNA) where: Base-Base interactions energy: -1152.216 where: short stacking energy: -464.279 Base-Backbone interact. energy: -2.879 local terms energy: -496.859596 where: bonds (distance) C4'-P energy: -93.024 bonds (distance) P-C4' energy: -93.386 flat angles C4'-P-C4' energy: -105.857 flat angles P-C4'-P energy: -68.716 tors. eta vs tors. theta energy: -135.877 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1591.535323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.535323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.438221 (E_RNA) where: Base-Base interactions energy: -1123.209 where: short stacking energy: -444.499 Base-Backbone interact. energy: -1.574 local terms energy: -471.654466 where: bonds (distance) C4'-P energy: -84.790 bonds (distance) P-C4' energy: -95.030 flat angles C4'-P-C4' energy: -101.749 flat angles P-C4'-P energy: -65.662 tors. eta vs tors. theta energy: -124.423 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: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1535.010953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.010953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.328113 (E_RNA) where: Base-Base interactions energy: -1081.061 where: short stacking energy: -414.976 Base-Backbone interact. energy: -1.785 local terms energy: -453.482630 where: bonds (distance) C4'-P energy: -85.292 bonds (distance) P-C4' energy: -90.844 flat angles C4'-P-C4' energy: -100.771 flat angles P-C4'-P energy: -59.780 tors. eta vs tors. theta energy: -116.795 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1437.703019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.703019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.810605 (E_RNA) where: Base-Base interactions energy: -995.329 where: short stacking energy: -394.327 Base-Backbone interact. energy: -1.969 local terms energy: -445.511823 where: bonds (distance) C4'-P energy: -96.007 bonds (distance) P-C4' energy: -81.450 flat angles C4'-P-C4' energy: -100.989 flat angles P-C4'-P energy: -53.785 tors. eta vs tors. theta energy: -113.281 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1449.065808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.065808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.035661 (E_RNA) where: Base-Base interactions energy: -1014.664 where: short stacking energy: -395.238 Base-Backbone interact. energy: -2.021 local terms energy: -439.350388 where: bonds (distance) C4'-P energy: -87.551 bonds (distance) P-C4' energy: -91.323 flat angles C4'-P-C4' energy: -90.974 flat angles P-C4'-P energy: -50.811 tors. eta vs tors. theta energy: -118.692 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: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1293.096422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.096422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.561588 (E_RNA) where: Base-Base interactions energy: -902.788 where: short stacking energy: -375.753 Base-Backbone interact. energy: 0.476 local terms energy: -394.249466 where: bonds (distance) C4'-P energy: -66.853 bonds (distance) P-C4' energy: -96.152 flat angles C4'-P-C4' energy: -84.402 flat angles P-C4'-P energy: -45.069 tors. eta vs tors. theta energy: -101.773 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: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1206.576562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.576562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.827343 (E_RNA) where: Base-Base interactions energy: -836.708 where: short stacking energy: -335.760 Base-Backbone interact. energy: -1.800 local terms energy: -377.319369 where: bonds (distance) C4'-P energy: -70.389 bonds (distance) P-C4' energy: -77.231 flat angles C4'-P-C4' energy: -93.189 flat angles P-C4'-P energy: -54.153 tors. eta vs tors. theta energy: -82.358 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: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1151.732808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.732808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.734356 (E_RNA) where: Base-Base interactions energy: -807.014 where: short stacking energy: -326.351 Base-Backbone interact. energy: -0.920 local terms energy: -356.800210 where: bonds (distance) C4'-P energy: -76.970 bonds (distance) P-C4' energy: -76.121 flat angles C4'-P-C4' energy: -83.808 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -78.925 Dist. restrs. and SS energy: 13.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1137.801928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.801928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.296990 (E_RNA) where: Base-Base interactions energy: -777.602 where: short stacking energy: -308.435 Base-Backbone interact. energy: -1.037 local terms energy: -360.657845 where: bonds (distance) C4'-P energy: -76.943 bonds (distance) P-C4' energy: -69.570 flat angles C4'-P-C4' energy: -85.090 flat angles P-C4'-P energy: -54.577 tors. eta vs tors. theta energy: -74.478 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -969.503213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.503213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.963095 (E_RNA) where: Base-Base interactions energy: -671.233 where: short stacking energy: -277.673 Base-Backbone interact. energy: 2.723 local terms energy: -311.452377 where: bonds (distance) C4'-P energy: -78.345 bonds (distance) P-C4' energy: -66.258 flat angles C4'-P-C4' energy: -68.561 flat angles P-C4'-P energy: -49.308 tors. eta vs tors. theta energy: -48.980 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: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1649.136699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.136699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.710809 (E_RNA) where: Base-Base interactions energy: -1155.543 where: short stacking energy: -446.633 Base-Backbone interact. energy: 0.122 local terms energy: -494.289715 where: bonds (distance) C4'-P energy: -89.809 bonds (distance) P-C4' energy: -89.120 flat angles C4'-P-C4' energy: -101.944 flat angles P-C4'-P energy: -86.199 tors. eta vs tors. theta energy: -127.218 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1595.005162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.005162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.044896 (E_RNA) where: Base-Base interactions energy: -1136.032 where: short stacking energy: -432.288 Base-Backbone interact. energy: -2.223 local terms energy: -460.789482 where: bonds (distance) C4'-P energy: -84.329 bonds (distance) P-C4' energy: -89.060 flat angles C4'-P-C4' energy: -101.376 flat angles P-C4'-P energy: -61.386 tors. eta vs tors. theta energy: -124.638 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1510.455210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.455210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.291690 (E_RNA) where: Base-Base interactions energy: -1079.879 where: short stacking energy: -416.164 Base-Backbone interact. energy: -0.687 local terms energy: -431.725710 where: bonds (distance) C4'-P energy: -83.280 bonds (distance) P-C4' energy: -90.608 flat angles C4'-P-C4' energy: -88.894 flat angles P-C4'-P energy: -66.852 tors. eta vs tors. theta energy: -102.092 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1432.921981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.921981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.382832 (E_RNA) where: Base-Base interactions energy: -1003.890 where: short stacking energy: -392.538 Base-Backbone interact. energy: -0.342 local terms energy: -430.150525 where: bonds (distance) C4'-P energy: -72.692 bonds (distance) P-C4' energy: -88.355 flat angles C4'-P-C4' energy: -97.927 flat angles P-C4'-P energy: -57.815 tors. eta vs tors. theta energy: -113.362 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1446.110760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.110760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.139141 (E_RNA) where: Base-Base interactions energy: -1025.983 where: short stacking energy: -409.215 Base-Backbone interact. energy: -5.161 local terms energy: -418.995384 where: bonds (distance) C4'-P energy: -70.839 bonds (distance) P-C4' energy: -91.476 flat angles C4'-P-C4' energy: -95.601 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -115.598 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1321.587916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.587916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.367061 (E_RNA) where: Base-Base interactions energy: -915.764 where: short stacking energy: -353.633 Base-Backbone interact. energy: -3.962 local terms energy: -406.641030 where: bonds (distance) C4'-P energy: -80.279 bonds (distance) P-C4' energy: -82.316 flat angles C4'-P-C4' energy: -97.906 flat angles P-C4'-P energy: -54.296 tors. eta vs tors. theta energy: -91.844 Dist. restrs. and SS energy: 4.779 (S_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: 496 Temperature: 1.200000 Total energy: -1200.061677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.061677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.431475 (E_RNA) where: Base-Base interactions energy: -836.506 where: short stacking energy: -333.001 Base-Backbone interact. energy: 2.482 local terms energy: -371.406811 where: bonds (distance) C4'-P energy: -75.627 bonds (distance) P-C4' energy: -89.168 flat angles C4'-P-C4' energy: -79.614 flat angles P-C4'-P energy: -56.697 tors. eta vs tors. theta energy: -70.301 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1159.295497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.295497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.364395 (E_RNA) where: Base-Base interactions energy: -823.835 where: short stacking energy: -320.661 Base-Backbone interact. energy: 1.735 local terms energy: -348.265156 where: bonds (distance) C4'-P energy: -72.126 bonds (distance) P-C4' energy: -83.687 flat angles C4'-P-C4' energy: -64.756 flat angles P-C4'-P energy: -46.488 tors. eta vs tors. theta energy: -81.208 Dist. restrs. and SS energy: 11.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1152.525219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.525219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.133084 (E_RNA) where: Base-Base interactions energy: -788.338 where: short stacking energy: -308.661 Base-Backbone interact. energy: 0.594 local terms energy: -366.389051 where: bonds (distance) C4'-P energy: -77.124 bonds (distance) P-C4' energy: -73.601 flat angles C4'-P-C4' energy: -93.557 flat angles P-C4'-P energy: -49.569 tors. eta vs tors. theta energy: -72.538 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -959.977439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.977439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.210227 (E_RNA) where: Base-Base interactions energy: -649.801 where: short stacking energy: -262.436 Base-Backbone interact. energy: -0.773 local terms energy: -325.636336 where: bonds (distance) C4'-P energy: -70.657 bonds (distance) P-C4' energy: -82.769 flat angles C4'-P-C4' energy: -81.181 flat angles P-C4'-P energy: -44.640 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 16.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1673.247612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.247612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.587893 (E_RNA) where: Base-Base interactions energy: -1163.790 where: short stacking energy: -452.963 Base-Backbone interact. energy: -0.857 local terms energy: -508.940406 where: bonds (distance) C4'-P energy: -89.452 bonds (distance) P-C4' energy: -102.744 flat angles C4'-P-C4' energy: -115.102 flat angles P-C4'-P energy: -67.100 tors. eta vs tors. theta energy: -134.541 Dist. restrs. and SS energy: 0.340 (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: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1587.613586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.613586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.245466 (E_RNA) where: Base-Base interactions energy: -1112.215 where: short stacking energy: -423.380 Base-Backbone interact. energy: -2.092 local terms energy: -477.938521 where: bonds (distance) C4'-P energy: -94.913 bonds (distance) P-C4' energy: -90.487 flat angles C4'-P-C4' energy: -99.704 flat angles P-C4'-P energy: -67.911 tors. eta vs tors. theta energy: -124.924 Dist. restrs. and SS energy: 4.632 (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: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1519.077041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.077041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.063779 (E_RNA) where: Base-Base interactions energy: -1071.879 where: short stacking energy: -430.685 Base-Backbone interact. energy: -3.503 local terms energy: -446.682439 where: bonds (distance) C4'-P energy: -81.532 bonds (distance) P-C4' energy: -84.921 flat angles C4'-P-C4' energy: -98.215 flat angles P-C4'-P energy: -73.003 tors. eta vs tors. theta energy: -109.013 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: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1494.948387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.948387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.422434 (E_RNA) where: Base-Base interactions energy: -1067.661 where: short stacking energy: -409.213 Base-Backbone interact. energy: -1.120 local terms energy: -429.641712 where: bonds (distance) C4'-P energy: -75.206 bonds (distance) P-C4' energy: -73.392 flat angles C4'-P-C4' energy: -99.784 flat angles P-C4'-P energy: -55.558 tors. eta vs tors. theta energy: -125.702 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1393.791858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.791858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.156489 (E_RNA) where: Base-Base interactions energy: -975.434 where: short stacking energy: -346.996 Base-Backbone interact. energy: -2.867 local terms energy: -416.855157 where: bonds (distance) C4'-P energy: -83.219 bonds (distance) P-C4' energy: -85.105 flat angles C4'-P-C4' energy: -87.899 flat angles P-C4'-P energy: -63.514 tors. eta vs tors. theta energy: -97.119 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1306.332583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.332583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.767168 (E_RNA) where: Base-Base interactions energy: -904.805 where: short stacking energy: -365.306 Base-Backbone interact. energy: -0.638 local terms energy: -405.324104 where: bonds (distance) C4'-P energy: -62.740 bonds (distance) P-C4' energy: -90.334 flat angles C4'-P-C4' energy: -89.372 flat angles P-C4'-P energy: -63.763 tors. eta vs tors. theta energy: -99.115 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: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1201.515908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.515908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.598377 (E_RNA) where: Base-Base interactions energy: -861.253 where: short stacking energy: -328.159 Base-Backbone interact. energy: -0.705 local terms energy: -347.641321 where: bonds (distance) C4'-P energy: -69.600 bonds (distance) P-C4' energy: -62.929 flat angles C4'-P-C4' energy: -93.031 flat angles P-C4'-P energy: -51.394 tors. eta vs tors. theta energy: -70.688 Dist. restrs. and SS energy: 8.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1162.551672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.551672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.583260 (E_RNA) where: Base-Base interactions energy: -792.916 where: short stacking energy: -317.440 Base-Backbone interact. energy: 1.553 local terms energy: -381.219636 where: bonds (distance) C4'-P energy: -75.628 bonds (distance) P-C4' energy: -91.346 flat angles C4'-P-C4' energy: -76.710 flat angles P-C4'-P energy: -55.506 tors. eta vs tors. theta energy: -82.030 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: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1140.034304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.034304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.919638 (E_RNA) where: Base-Base interactions energy: -818.140 where: short stacking energy: -307.656 Base-Backbone interact. energy: 7.165 local terms energy: -330.944986 where: bonds (distance) C4'-P energy: -58.626 bonds (distance) P-C4' energy: -76.693 flat angles C4'-P-C4' energy: -83.476 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -76.393 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: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -942.637634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.637634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.623143 (E_RNA) where: Base-Base interactions energy: -652.127 where: short stacking energy: -252.063 Base-Backbone interact. energy: -1.109 local terms energy: -307.387154 where: bonds (distance) C4'-P energy: -66.998 bonds (distance) P-C4' energy: -77.075 flat angles C4'-P-C4' energy: -68.603 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 17.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1679.711922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.711922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.523920 (E_RNA) where: Base-Base interactions energy: -1185.861 where: short stacking energy: -465.470 Base-Backbone interact. energy: -2.070 local terms energy: -492.592646 where: bonds (distance) C4'-P energy: -99.915 bonds (distance) P-C4' energy: -100.293 flat angles C4'-P-C4' energy: -101.037 flat angles P-C4'-P energy: -61.418 tors. eta vs tors. theta energy: -129.931 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1593.437878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.437878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.983431 (E_RNA) where: Base-Base interactions energy: -1130.102 where: short stacking energy: -449.767 Base-Backbone interact. energy: -2.763 local terms energy: -465.118503 where: bonds (distance) C4'-P energy: -88.349 bonds (distance) P-C4' energy: -81.139 flat angles C4'-P-C4' energy: -106.153 flat angles P-C4'-P energy: -60.138 tors. eta vs tors. theta energy: -129.340 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: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1526.626231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.626231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.218015 (E_RNA) where: Base-Base interactions energy: -1061.656 where: short stacking energy: -428.157 Base-Backbone interact. energy: -3.566 local terms energy: -464.995600 where: bonds (distance) C4'-P energy: -90.746 bonds (distance) P-C4' energy: -89.844 flat angles C4'-P-C4' energy: -97.523 flat angles P-C4'-P energy: -59.952 tors. eta vs tors. theta energy: -126.930 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: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1476.762334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.762334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.040804 (E_RNA) where: Base-Base interactions energy: -1051.056 where: short stacking energy: -390.214 Base-Backbone interact. energy: 4.039 local terms energy: -434.024558 where: bonds (distance) C4'-P energy: -74.504 bonds (distance) P-C4' energy: -91.657 flat angles C4'-P-C4' energy: -102.607 flat angles P-C4'-P energy: -55.965 tors. eta vs tors. theta energy: -109.292 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1390.529406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.529406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.649791 (E_RNA) where: Base-Base interactions energy: -971.306 where: short stacking energy: -362.844 Base-Backbone interact. energy: -2.792 local terms energy: -417.551429 where: bonds (distance) C4'-P energy: -86.052 bonds (distance) P-C4' energy: -99.662 flat angles C4'-P-C4' energy: -86.326 flat angles P-C4'-P energy: -57.616 tors. eta vs tors. theta energy: -87.896 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1291.723831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.723831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.159999 (E_RNA) where: Base-Base interactions energy: -891.553 where: short stacking energy: -365.642 Base-Backbone interact. energy: -2.380 local terms energy: -409.226266 where: bonds (distance) C4'-P energy: -76.332 bonds (distance) P-C4' energy: -84.080 flat angles C4'-P-C4' energy: -89.021 flat angles P-C4'-P energy: -69.500 tors. eta vs tors. theta energy: -90.293 Dist. restrs. and SS energy: 11.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1207.543525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.543525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.479858 (E_RNA) where: Base-Base interactions energy: -854.934 where: short stacking energy: -344.990 Base-Backbone interact. energy: -1.557 local terms energy: -358.988472 where: bonds (distance) C4'-P energy: -71.074 bonds (distance) P-C4' energy: -83.890 flat angles C4'-P-C4' energy: -65.629 flat angles P-C4'-P energy: -57.099 tors. eta vs tors. theta energy: -81.297 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1161.609912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.609912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.538193 (E_RNA) where: Base-Base interactions energy: -811.390 where: short stacking energy: -338.268 Base-Backbone interact. energy: 1.061 local terms energy: -362.209265 where: bonds (distance) C4'-P energy: -73.521 bonds (distance) P-C4' energy: -71.701 flat angles C4'-P-C4' energy: -87.350 flat angles P-C4'-P energy: -52.797 tors. eta vs tors. theta energy: -76.840 Dist. restrs. and SS energy: 10.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1110.074436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.074436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.826726 (E_RNA) where: Base-Base interactions energy: -768.181 where: short stacking energy: -295.184 Base-Backbone interact. energy: -2.785 local terms energy: -340.860720 where: bonds (distance) C4'-P energy: -82.239 bonds (distance) P-C4' energy: -69.007 flat angles C4'-P-C4' energy: -77.913 flat angles P-C4'-P energy: -48.946 tors. eta vs tors. theta energy: -62.757 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: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -969.955476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.955476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.991871 (E_RNA) where: Base-Base interactions energy: -668.301 where: short stacking energy: -255.575 Base-Backbone interact. energy: 4.564 local terms energy: -318.254398 where: bonds (distance) C4'-P energy: -69.147 bonds (distance) P-C4' energy: -83.297 flat angles C4'-P-C4' energy: -67.668 flat angles P-C4'-P energy: -50.783 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 12.036 (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: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1641.610402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.610402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.540922 (E_RNA) where: Base-Base interactions energy: -1157.730 where: short stacking energy: -448.720 Base-Backbone interact. energy: -0.102 local terms energy: -484.709460 where: bonds (distance) C4'-P energy: -92.436 bonds (distance) P-C4' energy: -94.815 flat angles C4'-P-C4' energy: -103.999 flat angles P-C4'-P energy: -65.731 tors. eta vs tors. theta energy: -127.728 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1584.811033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.811033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.667572 (E_RNA) where: Base-Base interactions energy: -1088.164 where: short stacking energy: -438.706 Base-Backbone interact. energy: -3.347 local terms energy: -498.156577 where: bonds (distance) C4'-P energy: -100.882 bonds (distance) P-C4' energy: -93.920 flat angles C4'-P-C4' energy: -108.794 flat angles P-C4'-P energy: -66.742 tors. eta vs tors. theta energy: -127.819 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: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1496.118799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.118799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.282174 (E_RNA) where: Base-Base interactions energy: -1054.712 where: short stacking energy: -412.577 Base-Backbone interact. energy: 1.797 local terms energy: -449.367208 where: bonds (distance) C4'-P energy: -86.787 bonds (distance) P-C4' energy: -87.461 flat angles C4'-P-C4' energy: -100.413 flat angles P-C4'-P energy: -53.546 tors. eta vs tors. theta energy: -121.161 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1419.767161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.767161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.874127 (E_RNA) where: Base-Base interactions energy: -989.975 where: short stacking energy: -383.683 Base-Backbone interact. energy: 0.460 local terms energy: -432.358930 where: bonds (distance) C4'-P energy: -85.642 bonds (distance) P-C4' energy: -97.650 flat angles C4'-P-C4' energy: -89.757 flat angles P-C4'-P energy: -62.985 tors. eta vs tors. theta energy: -96.324 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1428.661689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.661689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.886012 (E_RNA) where: Base-Base interactions energy: -1000.020 where: short stacking energy: -391.274 Base-Backbone interact. energy: -1.113 local terms energy: -430.752825 where: bonds (distance) C4'-P energy: -82.394 bonds (distance) P-C4' energy: -75.185 flat angles C4'-P-C4' energy: -95.063 flat angles P-C4'-P energy: -72.495 tors. eta vs tors. theta energy: -105.615 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1264.922785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.922785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.569216 (E_RNA) where: Base-Base interactions energy: -866.173 where: short stacking energy: -350.074 Base-Backbone interact. energy: -0.877 local terms energy: -411.519941 where: bonds (distance) C4'-P energy: -90.156 bonds (distance) P-C4' energy: -69.465 flat angles C4'-P-C4' energy: -97.210 flat angles P-C4'-P energy: -68.775 tors. eta vs tors. theta energy: -85.913 Dist. restrs. and SS energy: 13.646 (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: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1257.664570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.664570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.998914 (E_RNA) where: Base-Base interactions energy: -892.014 where: short stacking energy: -343.402 Base-Backbone interact. energy: -0.573 local terms energy: -370.412449 where: bonds (distance) C4'-P energy: -75.313 bonds (distance) P-C4' energy: -86.404 flat angles C4'-P-C4' energy: -94.919 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -80.967 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1162.396905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.396905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.887818 (E_RNA) where: Base-Base interactions energy: -819.042 where: short stacking energy: -322.209 Base-Backbone interact. energy: -2.364 local terms energy: -353.481645 where: bonds (distance) C4'-P energy: -77.627 bonds (distance) P-C4' energy: -66.777 flat angles C4'-P-C4' energy: -82.886 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -84.296 Dist. restrs. and SS energy: 12.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1096.384953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.384953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.174394 (E_RNA) where: Base-Base interactions energy: -766.020 where: short stacking energy: -288.876 Base-Backbone interact. energy: -4.108 local terms energy: -329.046393 where: bonds (distance) C4'-P energy: -79.155 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -76.708 flat angles P-C4'-P energy: -42.181 tors. eta vs tors. theta energy: -71.431 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: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -986.811658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.811658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.757172 (E_RNA) where: Base-Base interactions energy: -683.604 where: short stacking energy: -269.465 Base-Backbone interact. energy: 0.040 local terms energy: -314.193865 where: bonds (distance) C4'-P energy: -60.958 bonds (distance) P-C4' energy: -71.981 flat angles C4'-P-C4' energy: -89.436 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 10.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1652.641936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.641936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.884951 (E_RNA) where: Base-Base interactions energy: -1162.653 where: short stacking energy: -454.734 Base-Backbone interact. energy: 1.919 local terms energy: -492.151683 where: bonds (distance) C4'-P energy: -92.613 bonds (distance) P-C4' energy: -96.105 flat angles C4'-P-C4' energy: -109.326 flat angles P-C4'-P energy: -62.219 tors. eta vs tors. theta energy: -131.889 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1570.874170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.874170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.020778 (E_RNA) where: Base-Base interactions energy: -1106.041 where: short stacking energy: -432.191 Base-Backbone interact. energy: 3.420 local terms energy: -472.400338 where: bonds (distance) C4'-P energy: -91.624 bonds (distance) P-C4' energy: -80.766 flat angles C4'-P-C4' energy: -109.385 flat angles P-C4'-P energy: -63.678 tors. eta vs tors. theta energy: -126.947 Dist. restrs. and SS energy: 4.147 (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: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1533.842464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.842464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.666235 (E_RNA) where: Base-Base interactions energy: -1081.366 where: short stacking energy: -427.647 Base-Backbone interact. energy: 1.354 local terms energy: -457.654131 where: bonds (distance) C4'-P energy: -76.066 bonds (distance) P-C4' energy: -95.936 flat angles C4'-P-C4' energy: -91.648 flat angles P-C4'-P energy: -69.918 tors. eta vs tors. theta energy: -124.086 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1431.841610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.841610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.078167 (E_RNA) where: Base-Base interactions energy: -1000.812 where: short stacking energy: -375.475 Base-Backbone interact. energy: -2.295 local terms energy: -431.971057 where: bonds (distance) C4'-P energy: -98.519 bonds (distance) P-C4' energy: -81.733 flat angles C4'-P-C4' energy: -95.284 flat angles P-C4'-P energy: -56.138 tors. eta vs tors. theta energy: -100.298 Dist. restrs. and SS energy: 3.237 (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: 500 Temperature: 1.100000 Total energy: -1421.346514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.346514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.095532 (E_RNA) where: Base-Base interactions energy: -994.925 where: short stacking energy: -398.669 Base-Backbone interact. energy: -3.818 local terms energy: -427.353180 where: bonds (distance) C4'-P energy: -81.487 bonds (distance) P-C4' energy: -82.256 flat angles C4'-P-C4' energy: -97.157 flat angles P-C4'-P energy: -70.350 tors. eta vs tors. theta energy: -96.103 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: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1256.349883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.349883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.512384 (E_RNA) where: Base-Base interactions energy: -878.956 where: short stacking energy: -346.963 Base-Backbone interact. energy: -3.465 local terms energy: -384.090926 where: bonds (distance) C4'-P energy: -73.137 bonds (distance) P-C4' energy: -81.975 flat angles C4'-P-C4' energy: -77.791 flat angles P-C4'-P energy: -60.386 tors. eta vs tors. theta energy: -90.803 Dist. restrs. and SS energy: 10.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1259.911553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.911553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.368090 (E_RNA) where: Base-Base interactions energy: -881.512 where: short stacking energy: -343.191 Base-Backbone interact. energy: -3.611 local terms energy: -379.245068 where: bonds (distance) C4'-P energy: -71.757 bonds (distance) P-C4' energy: -84.531 flat angles C4'-P-C4' energy: -93.834 flat angles P-C4'-P energy: -45.891 tors. eta vs tors. theta energy: -83.231 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: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1143.485992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.485992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.087509 (E_RNA) where: Base-Base interactions energy: -804.152 where: short stacking energy: -315.579 Base-Backbone interact. energy: 1.673 local terms energy: -351.608552 where: bonds (distance) C4'-P energy: -79.334 bonds (distance) P-C4' energy: -69.289 flat angles C4'-P-C4' energy: -90.913 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -73.179 Dist. restrs. and SS energy: 10.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1088.256439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.256439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.933487 (E_RNA) where: Base-Base interactions energy: -753.265 where: short stacking energy: -277.454 Base-Backbone interact. energy: 4.186 local terms energy: -342.854484 where: bonds (distance) C4'-P energy: -59.853 bonds (distance) P-C4' energy: -85.828 flat angles C4'-P-C4' energy: -79.493 flat angles P-C4'-P energy: -52.722 tors. eta vs tors. theta energy: -64.958 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -945.600563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.600563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.600780 (E_RNA) where: Base-Base interactions energy: -685.504 where: short stacking energy: -270.067 Base-Backbone interact. energy: 0.365 local terms energy: -272.462539 where: bonds (distance) C4'-P energy: -67.307 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -64.822 flat angles P-C4'-P energy: -43.489 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 12.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1671.640294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.640294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.251553 (E_RNA) where: Base-Base interactions energy: -1176.990 where: short stacking energy: -454.992 Base-Backbone interact. energy: -2.229 local terms energy: -493.032656 where: bonds (distance) C4'-P energy: -100.894 bonds (distance) P-C4' energy: -88.532 flat angles C4'-P-C4' energy: -110.402 flat angles P-C4'-P energy: -60.806 tors. eta vs tors. theta energy: -132.400 Dist. restrs. and SS energy: 0.611 (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: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1579.643577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.643577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.428938 (E_RNA) where: Base-Base interactions energy: -1088.737 where: short stacking energy: -439.461 Base-Backbone interact. energy: -2.099 local terms energy: -493.592371 where: bonds (distance) C4'-P energy: -101.560 bonds (distance) P-C4' energy: -92.412 flat angles C4'-P-C4' energy: -107.354 flat angles P-C4'-P energy: -67.160 tors. eta vs tors. theta energy: -125.105 Dist. restrs. and SS energy: 4.785 (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: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1521.545485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.545485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.953424 (E_RNA) where: Base-Base interactions energy: -1060.853 where: short stacking energy: -400.013 Base-Backbone interact. energy: -0.756 local terms energy: -464.344524 where: bonds (distance) C4'-P energy: -85.325 bonds (distance) P-C4' energy: -92.925 flat angles C4'-P-C4' energy: -99.672 flat angles P-C4'-P energy: -65.747 tors. eta vs tors. theta energy: -120.675 Dist. restrs. and SS energy: 4.408 (S_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: 501 Temperature: 1.050000 Total energy: -1420.948494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.948494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.272162 (E_RNA) where: Base-Base interactions energy: -1013.078 where: short stacking energy: -397.092 Base-Backbone interact. energy: -0.832 local terms energy: -409.361579 where: bonds (distance) C4'-P energy: -71.521 bonds (distance) P-C4' energy: -80.450 flat angles C4'-P-C4' energy: -97.053 flat angles P-C4'-P energy: -53.574 tors. eta vs tors. theta energy: -106.764 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: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1400.898716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.898716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.655800 (E_RNA) where: Base-Base interactions energy: -1003.019 where: short stacking energy: -387.583 Base-Backbone interact. energy: -0.113 local terms energy: -401.523041 where: bonds (distance) C4'-P energy: -83.341 bonds (distance) P-C4' energy: -79.753 flat angles C4'-P-C4' energy: -92.223 flat angles P-C4'-P energy: -52.277 tors. eta vs tors. theta energy: -93.929 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1248.857360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.857360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.670300 (E_RNA) where: Base-Base interactions energy: -882.286 where: short stacking energy: -354.044 Base-Backbone interact. energy: -3.141 local terms energy: -377.243322 where: bonds (distance) C4'-P energy: -71.269 bonds (distance) P-C4' energy: -77.565 flat angles C4'-P-C4' energy: -87.744 flat angles P-C4'-P energy: -57.210 tors. eta vs tors. theta energy: -83.456 Dist. restrs. and SS energy: 13.813 (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: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1225.868474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.868474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.524863 (E_RNA) where: Base-Base interactions energy: -858.440 where: short stacking energy: -335.732 Base-Backbone interact. energy: -0.997 local terms energy: -373.087639 where: bonds (distance) C4'-P energy: -77.766 bonds (distance) P-C4' energy: -83.241 flat angles C4'-P-C4' energy: -80.900 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -90.529 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1184.670801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.670801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.654697 (E_RNA) where: Base-Base interactions energy: -839.541 where: short stacking energy: -318.507 Base-Backbone interact. energy: -3.181 local terms energy: -353.932395 where: bonds (distance) C4'-P energy: -59.599 bonds (distance) P-C4' energy: -64.507 flat angles C4'-P-C4' energy: -83.562 flat angles P-C4'-P energy: -60.295 tors. eta vs tors. theta energy: -85.969 Dist. restrs. and SS energy: 11.984 (S_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: 501 Temperature: 1.300000 Total energy: -1057.146130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.146130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.198481 (E_RNA) where: Base-Base interactions energy: -732.127 where: short stacking energy: -292.662 Base-Backbone interact. energy: -0.159 local terms energy: -328.912833 where: bonds (distance) C4'-P energy: -69.685 bonds (distance) P-C4' energy: -74.566 flat angles C4'-P-C4' energy: -78.286 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -70.354 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: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -936.601555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.601555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.545243 (E_RNA) where: Base-Base interactions energy: -651.160 where: short stacking energy: -241.583 Base-Backbone interact. energy: -1.885 local terms energy: -301.499620 where: bonds (distance) C4'-P energy: -63.349 bonds (distance) P-C4' energy: -84.406 flat angles C4'-P-C4' energy: -66.233 flat angles P-C4'-P energy: -43.990 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 17.944 (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: 67505172 moves confirmed later: 73305378 all moves confirmed: 140810550 percent of confirmed moves: 17.601319 current total energy: -1583.091723 recalc. total energy: -1583.091723 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 68005330 moves confirmed later: 73872870 all moves confirmed: 141878200 percent of confirmed moves: 17.734775 current total energy: -1485.628445 recalc. total energy: -1485.628445 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 67187358 moves confirmed later: 72710059 all moves confirmed: 139897417 percent of confirmed moves: 17.487177 current total energy: -1423.749802 recalc. total energy: -1423.749802 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 95726618 moves confirmed later: 108559718 all moves confirmed: 204286336 percent of confirmed moves: 25.535792 current total energy: -1351.395040 recalc. total energy: -1351.395040 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 84215670 moves confirmed later: 94707045 all moves confirmed: 178922715 percent of confirmed moves: 22.365339 current total energy: -1296.722183 recalc. total energy: -1296.722183 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 80627951 moves confirmed later: 89813624 all moves confirmed: 170441575 percent of confirmed moves: 21.305197 current total energy: -1060.339331 recalc. total energy: -1060.339331 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 81715408 moves confirmed later: 91732854 all moves confirmed: 173448262 percent of confirmed moves: 21.681033 current total energy: -1114.245720 recalc. total energy: -1114.245720 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 97620958 moves confirmed later: 111093605 all moves confirmed: 208714563 percent of confirmed moves: 26.089320 current total energy: -1076.516726 recalc. total energy: -1076.516726 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 88463394 moves confirmed later: 100071336 all moves confirmed: 188534730 percent of confirmed moves: 23.566841 current total energy: -990.487981 recalc. total energy: -990.487981 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 102018605 moves confirmed later: 116408460 all moves confirmed: 218427065 percent of confirmed moves: 27.303383 current total energy: -860.514508 recalc. total energy: -860.514508 out arg RESULTS//1/sequence2-457734ed_01 Time of doing 8000000 iterations: 18206.609 seconds