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/ct-5189b77f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ct-5189b77f/inputs/seq.fa: 1 curr_seq: _GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA 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 180 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: 905 n_atoms_counter: 905 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((.((...((((((((.((..(((((((((..(((((((((((...((((..((............)).))))))))))..)))))))))))(((((.......))))).)))....))..))).))))))).)))))))................._ nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 72, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 71, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 70, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 69, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 65, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 64, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 63, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 62, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 61, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 60, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 59, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 58, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 57, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 56, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 55, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 52, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 51, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 50, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 49, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 48, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 47, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 119, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 118, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 117, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 116, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 115, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 46, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 45, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 44, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 41, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 40, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 38, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 37, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 36, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 35, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 34, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 33, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 32, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 31, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 27, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 26, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 24, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 23, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 22, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 21, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 20, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 19, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 18, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 162 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 180.000000 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/ct-5189b77f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ct-5189b77f/inputs/seq.fa: 1 curr_seq: _GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA 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 180 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: 905 n_atoms_counter: 905 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((.((...((((((((.((..(((((((((..(((((((((((...((((..((............)).))))))))))..)))))))))))(((((.......))))).)))....))..))).))))))).)))))))................._ nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 72, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 71, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 70, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 69, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 65, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 64, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 63, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 62, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 61, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 60, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 59, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 58, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 57, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 56, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 55, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 52, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 51, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 50, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 49, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 48, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 47, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 119, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 118, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 117, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 116, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 115, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 46, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 45, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 44, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 41, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 40, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 38, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 37, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 36, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 35, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 34, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 33, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 32, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 31, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 27, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 26, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 24, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 23, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 22, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 21, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 20, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 19, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 18, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 162 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 180.000000 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/ct-5189b77f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ct-5189b77f/inputs/seq.fa: 1 curr_seq: _GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA 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 180 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: 905 n_atoms_counter: 905 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((.((...((((((((.((..(((((((((..(((((((((((...((((..((............)).))))))))))..)))))))))))(((((.......))))).)))....))..))).))))))).)))))))................._ nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 72, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 71, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 70, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 69, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 65, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 64, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 63, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 62, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 61, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 60, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 59, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 58, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 57, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 56, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 55, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 52, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 51, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 50, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 49, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 48, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 47, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 119, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 118, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 117, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 116, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 115, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 46, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 45, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 44, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 41, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 40, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 38, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 37, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 36, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 35, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 34, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 33, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 32, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 31, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 27, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 26, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 24, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 23, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 22, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 21, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 20, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 19, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 18, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 162 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 180.000000 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/ct-5189b77f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ct-5189b77f/inputs/seq.fa: 1 curr_seq: _GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA 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 180 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: 905 n_atoms_counter: 905 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((.((...((((((((.((..(((((((((..(((((((((((...((((..((............)).))))))))))..)))))))))))(((((.......))))).)))....))..))).))))))).)))))))................._ nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 72, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 71, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 70, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 69, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 65, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 64, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 63, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 62, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 61, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 60, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 59, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 58, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 57, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 56, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 55, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 52, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 51, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 50, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 49, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 48, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 47, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 119, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 118, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 117, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 116, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 115, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 46, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 45, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 44, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 41, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 40, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 38, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 37, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 36, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 35, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 34, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 33, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 32, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 31, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 27, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 26, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 24, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 23, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 22, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 21, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 20, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 19, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 18, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 162 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 180.000000 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/ct-5189b77f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ct-5189b77f/inputs/seq.fa: 1 curr_seq: _GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA 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 180 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: 905 n_atoms_counter: 905 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((.((...((((((((.((..(((((((((..(((((((((((...((((..((............)).))))))))))..)))))))))))(((((.......))))).)))....))..))).))))))).)))))))................._ nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 72, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 71, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 70, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 69, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 65, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 64, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 63, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 62, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 61, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 60, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 59, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 58, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 57, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 56, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 55, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 52, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 51, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 50, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 49, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 48, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 47, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 119, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 118, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 117, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 116, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 115, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 46, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 45, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 44, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 41, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 40, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 38, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 37, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 36, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 35, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 34, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 33, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 32, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 31, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 27, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 26, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 24, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 23, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 22, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 21, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 20, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 19, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 18, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 162 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 180.000000 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/ct-5189b77f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ct-5189b77f/inputs/seq.fa: 1 curr_seq: _GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA 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 180 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: 905 n_atoms_counter: 905 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((.((...((((((((.((..(((((((((..(((((((((((...((((..((............)).))))))))))..)))))))))))(((((.......))))).)))....))..))).))))))).)))))))................._ nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 72, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 71, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 70, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 69, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 65, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 64, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 63, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 62, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 61, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 60, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 59, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 58, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 57, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 56, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 55, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 52, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 51, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 50, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 49, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 48, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 47, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 119, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 118, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 117, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 116, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 115, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 46, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 45, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 44, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 41, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 40, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 38, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 37, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 36, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 35, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 34, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 33, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 32, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 31, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 27, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 26, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 24, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 23, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 22, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 21, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 20, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 19, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 18, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 162 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 180.000000 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/ct-5189b77f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ct-5189b77f/inputs/seq.fa: 1 curr_seq: _GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA 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 180 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: 905 n_atoms_counter: 905 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((.((...((((((((.((..(((((((((..(((((((((((...((((..((............)).))))))))))..)))))))))))(((((.......))))).)))....))..))).))))))).)))))))................._ nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 72, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 71, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 70, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 69, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 65, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 64, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 63, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 62, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 61, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 60, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 59, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 58, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 57, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 56, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 55, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 52, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 51, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 50, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 49, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 48, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 47, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 119, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 118, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 117, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 116, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 115, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 46, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 45, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 44, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 41, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 40, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 38, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 37, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 36, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 35, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 34, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 33, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 32, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 31, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 27, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 26, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 24, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 23, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 22, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 21, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 20, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 19, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 18, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 162 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 180.000000 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/ct-5189b77f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ct-5189b77f/inputs/seq.fa: 1 curr_seq: _GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA 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 180 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: 905 n_atoms_counter: 905 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((.((...((((((((.((..(((((((((..(((((((((((...((((..((............)).))))))))))..)))))))))))(((((.......))))).)))....))..))).))))))).)))))))................._ nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 72, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 71, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 70, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 69, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 65, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 64, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 63, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 62, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 61, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 60, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 59, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 58, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 57, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 56, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 55, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 52, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 51, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 50, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 49, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 48, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 47, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 119, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 118, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 117, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 116, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 115, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 46, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 45, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 44, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 41, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 40, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 38, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 37, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 36, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 35, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 34, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 33, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 32, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 31, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 27, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 26, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 24, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 23, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 22, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 21, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 20, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 19, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 18, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 162 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 180.000000 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/ct-5189b77f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ct-5189b77f/inputs/seq.fa: 1 curr_seq: _GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA 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 180 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: 905 n_atoms_counter: 905 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((.((...((((((((.((..(((((((((..(((((((((((...((((..((............)).))))))))))..)))))))))))(((((.......))))).)))....))..))).))))))).)))))))................._ nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 72, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 71, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 70, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 69, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 65, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 64, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 63, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 62, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 61, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 60, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 59, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 58, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 57, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 56, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 55, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 52, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 51, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 50, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 49, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 48, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 47, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 119, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 118, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 117, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 116, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 115, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 46, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 45, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 44, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 41, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 40, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 38, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 37, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 36, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 35, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 34, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 33, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 32, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 31, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 27, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 26, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 24, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 23, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 22, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 21, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 20, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 19, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 18, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 162 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 180.000000 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/ct-5189b77f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ct-5189b77f/inputs/seq.fa: 1 curr_seq: _GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAACCGGAGCCAUCUUGGGCCCGGCGCGCAGACCCGCGGAGUUUCCCGUGCCGACGCCCCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGGGGCUGGCGCGGCCCAGCGGUCGGGCCAGGGUCGUGCCGCCGGCGGGUCGGGCCGGGCAAUGCCUCGCGGGCGCA 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 180 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: 905 n_atoms_counter: 905 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................(((((((.((...((((((((.((..(((((((((..(((((((((((...((((..((............)).))))))))))..)))))))))))(((((.......))))).)))....))..))).))))))).)))))))................._ nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 72, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 71, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 70, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 69, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 65, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 64, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 63, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 62, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 61, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 60, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 59, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 58, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 57, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 56, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 55, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 52, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 51, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 50, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 49, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 48, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 47, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 119, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 118, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 117, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 116, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 115, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 46, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 45, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 44, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 41, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 40, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 38, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 37, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 36, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 35, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 34, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 33, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 32, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 31, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 27, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 26, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 24, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 23, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 22, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 21, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 20, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 19, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 18, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 162 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 180.000000 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: 7314.940607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7314.940607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.907532 (E_RNA) where: Base-Base interactions energy: -45.260 where: short stacking energy: -45.260 Base-Backbone interact. energy: -0.000 local terms energy: -700.647551 where: bonds (distance) C4'-P energy: -174.884 bonds (distance) P-C4' energy: -161.932 flat angles C4'-P-C4' energy: -132.160 flat angles P-C4'-P energy: -151.177 tors. eta vs tors. theta energy: -80.494 Dist. restrs. and SS energy: 8060.848 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 7314.940607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7314.940607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.907532 (E_RNA) where: Base-Base interactions energy: -45.260 where: short stacking energy: -45.260 Base-Backbone interact. energy: -0.000 local terms energy: -700.647551 where: bonds (distance) C4'-P energy: -174.884 bonds (distance) P-C4' energy: -161.932 flat angles C4'-P-C4' energy: -132.160 flat angles P-C4'-P energy: -151.177 tors. eta vs tors. theta energy: -80.494 Dist. restrs. and SS energy: 8060.848 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 7314.940607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7314.940607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.907532 (E_RNA) where: Base-Base interactions energy: -45.260 where: short stacking energy: -45.260 Base-Backbone interact. energy: -0.000 local terms energy: -700.647551 where: bonds (distance) C4'-P energy: -174.884 bonds (distance) P-C4' energy: -161.932 flat angles C4'-P-C4' energy: -132.160 flat angles P-C4'-P energy: -151.177 tors. eta vs tors. theta energy: -80.494 Dist. restrs. and SS energy: 8060.848 (S_DIST_RNA) chem. 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: 7314.940607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7314.940607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.907532 (E_RNA) where: Base-Base interactions energy: -45.260 where: short stacking energy: -45.260 Base-Backbone interact. energy: -0.000 local terms energy: -700.647551 where: bonds (distance) C4'-P energy: -174.884 bonds (distance) P-C4' energy: -161.932 flat angles C4'-P-C4' energy: -132.160 flat angles P-C4'-P energy: -151.177 tors. eta vs tors. theta energy: -80.494 Dist. restrs. and SS energy: 8060.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 7314.940607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7314.940607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.907532 (E_RNA) where: Base-Base interactions energy: -45.260 where: short stacking energy: -45.260 Base-Backbone interact. energy: -0.000 local terms energy: -700.647551 where: bonds (distance) C4'-P energy: -174.884 bonds (distance) P-C4' energy: -161.932 flat angles C4'-P-C4' energy: -132.160 flat angles P-C4'-P energy: -151.177 tors. eta vs tors. theta energy: -80.494 Dist. restrs. and SS energy: 8060.848 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 7314.940607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7314.940607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.907532 (E_RNA) where: Base-Base interactions energy: -45.260 where: short stacking energy: -45.260 Base-Backbone interact. energy: -0.000 local terms energy: -700.647551 where: bonds (distance) C4'-P energy: -174.884 bonds (distance) P-C4' energy: -161.932 flat angles C4'-P-C4' energy: -132.160 flat angles P-C4'-P energy: -151.177 tors. eta vs tors. theta energy: -80.494 Dist. restrs. and SS energy: 8060.848 (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: 1 Temperature: 1.200000 Total energy: 7314.940607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7314.940607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.907532 (E_RNA) where: Base-Base interactions energy: -45.260 where: short stacking energy: -45.260 Base-Backbone interact. energy: -0.000 local terms energy: -700.647551 where: bonds (distance) C4'-P energy: -174.884 bonds (distance) P-C4' energy: -161.932 flat angles C4'-P-C4' energy: -132.160 flat angles P-C4'-P energy: -151.177 tors. eta vs tors. theta energy: -80.494 Dist. restrs. and SS energy: 8060.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 7314.940607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7314.940607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.907532 (E_RNA) where: Base-Base interactions energy: -45.260 where: short stacking energy: -45.260 Base-Backbone interact. energy: -0.000 local terms energy: -700.647551 where: bonds (distance) C4'-P energy: -174.884 bonds (distance) P-C4' energy: -161.932 flat angles C4'-P-C4' energy: -132.160 flat angles P-C4'-P energy: -151.177 tors. eta vs tors. theta energy: -80.494 Dist. restrs. and SS energy: 8060.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 7314.940607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7314.940607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.907532 (E_RNA) where: Base-Base interactions energy: -45.260 where: short stacking energy: -45.260 Base-Backbone interact. energy: -0.000 local terms energy: -700.647551 where: bonds (distance) C4'-P energy: -174.884 bonds (distance) P-C4' energy: -161.932 flat angles C4'-P-C4' energy: -132.160 flat angles P-C4'-P energy: -151.177 tors. eta vs tors. theta energy: -80.494 Dist. restrs. and SS energy: 8060.848 (S_DIST_RNA) chem. 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: 7314.940607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7314.940607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.907532 (E_RNA) where: Base-Base interactions energy: -45.260 where: short stacking energy: -45.260 Base-Backbone interact. energy: -0.000 local terms energy: -700.647551 where: bonds (distance) C4'-P energy: -174.884 bonds (distance) P-C4' energy: -161.932 flat angles C4'-P-C4' energy: -132.160 flat angles P-C4'-P energy: -151.177 tors. eta vs tors. theta energy: -80.494 Dist. restrs. and SS energy: 8060.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1360.028206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.028206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.506903 (E_RNA) where: Base-Base interactions energy: -889.695 where: short stacking energy: -448.021 Base-Backbone interact. energy: -2.512 local terms energy: -503.299865 where: bonds (distance) C4'-P energy: -110.524 bonds (distance) P-C4' energy: -119.341 flat angles C4'-P-C4' energy: -115.969 flat angles P-C4'-P energy: -58.092 tors. eta vs tors. theta energy: -99.375 Dist. restrs. and SS energy: 35.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -1276.832026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.832026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.583637 (E_RNA) where: Base-Base interactions energy: -828.157 where: short stacking energy: -388.409 Base-Backbone interact. energy: -1.846 local terms energy: -486.580306 where: bonds (distance) C4'-P energy: -110.291 bonds (distance) P-C4' energy: -118.512 flat angles C4'-P-C4' energy: -107.596 flat angles P-C4'-P energy: -66.472 tors. eta vs tors. theta energy: -83.710 Dist. restrs. and SS energy: 39.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -1351.769289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.769289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.242537 (E_RNA) where: Base-Base interactions energy: -921.373 where: short stacking energy: -424.475 Base-Backbone interact. energy: -1.636 local terms energy: -457.233754 where: bonds (distance) C4'-P energy: -105.514 bonds (distance) P-C4' energy: -101.783 flat angles C4'-P-C4' energy: -108.615 flat angles P-C4'-P energy: -55.511 tors. eta vs tors. theta energy: -85.811 Dist. restrs. and SS energy: 28.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1241.011562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.011562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.930422 (E_RNA) where: Base-Base interactions energy: -868.614 where: short stacking energy: -360.603 Base-Backbone interact. energy: -1.290 local terms energy: -428.026249 where: bonds (distance) C4'-P energy: -92.471 bonds (distance) P-C4' energy: -96.200 flat angles C4'-P-C4' energy: -101.878 flat angles P-C4'-P energy: -64.290 tors. eta vs tors. theta energy: -73.187 Dist. restrs. and SS energy: 56.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -1183.578704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.578704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.842763 (E_RNA) where: Base-Base interactions energy: -787.051 where: short stacking energy: -362.215 Base-Backbone interact. energy: 0.672 local terms energy: -432.464366 where: bonds (distance) C4'-P energy: -99.761 bonds (distance) P-C4' energy: -96.607 flat angles C4'-P-C4' energy: -104.471 flat angles P-C4'-P energy: -50.683 tors. eta vs tors. theta energy: -80.943 Dist. restrs. and SS energy: 35.264 (S_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: -1153.300151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.300151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.403497 (E_RNA) where: Base-Base interactions energy: -749.635 where: short stacking energy: -357.236 Base-Backbone interact. energy: 0.274 local terms energy: -437.042241 where: bonds (distance) C4'-P energy: -102.110 bonds (distance) P-C4' energy: -103.729 flat angles C4'-P-C4' energy: -100.534 flat angles P-C4'-P energy: -66.733 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: 33.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -1168.209720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.209720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.147556 (E_RNA) where: Base-Base interactions energy: -834.193 where: short stacking energy: -370.286 Base-Backbone interact. energy: -0.941 local terms energy: -373.012850 where: bonds (distance) C4'-P energy: -89.749 bonds (distance) P-C4' energy: -103.101 flat angles C4'-P-C4' energy: -72.589 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -66.053 Dist. restrs. and SS energy: 39.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -936.489581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.489581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.394390 (E_RNA) where: Base-Base interactions energy: -653.320 where: short stacking energy: -276.623 Base-Backbone interact. energy: 6.796 local terms energy: -362.870208 where: bonds (distance) C4'-P energy: -89.128 bonds (distance) P-C4' energy: -90.761 flat angles C4'-P-C4' energy: -91.299 flat angles P-C4'-P energy: -51.243 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 72.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -972.460013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.460013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.680705 (E_RNA) where: Base-Base interactions energy: -660.756 where: short stacking energy: -310.745 Base-Backbone interact. energy: 4.305 local terms energy: -367.230128 where: bonds (distance) C4'-P energy: -92.206 bonds (distance) P-C4' energy: -81.506 flat angles C4'-P-C4' energy: -79.098 flat angles P-C4'-P energy: -67.261 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 51.221 (S_DIST_RNA) chem. 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: -1104.077285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.077285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.708741 (E_RNA) where: Base-Base interactions energy: -765.410 where: short stacking energy: -312.957 Base-Backbone interact. energy: -2.845 local terms energy: -362.453519 where: bonds (distance) C4'-P energy: -75.482 bonds (distance) P-C4' energy: -66.333 flat angles C4'-P-C4' energy: -88.991 flat angles P-C4'-P energy: -66.160 tors. eta vs tors. theta energy: -65.487 Dist. restrs. and SS energy: 26.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1467.167323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.167323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.020401 (E_RNA) where: Base-Base interactions energy: -954.277 where: short stacking energy: -457.173 Base-Backbone interact. energy: -1.767 local terms energy: -528.976332 where: bonds (distance) C4'-P energy: -110.394 bonds (distance) P-C4' energy: -120.692 flat angles C4'-P-C4' energy: -125.732 flat angles P-C4'-P energy: -72.795 tors. eta vs tors. theta energy: -99.364 Dist. restrs. and SS energy: 17.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1569.573625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.573625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.598262 (E_RNA) where: Base-Base interactions energy: -1072.841 where: short stacking energy: -465.280 Base-Backbone interact. energy: -0.291 local terms energy: -520.466460 where: bonds (distance) C4'-P energy: -112.891 bonds (distance) P-C4' energy: -110.991 flat angles C4'-P-C4' energy: -106.266 flat angles P-C4'-P energy: -82.083 tors. eta vs tors. theta energy: -108.234 Dist. restrs. and SS energy: 24.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1387.933716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.933716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.552516 (E_RNA) where: Base-Base interactions energy: -977.145 where: short stacking energy: -398.138 Base-Backbone interact. energy: 0.355 local terms energy: -436.762717 where: bonds (distance) C4'-P energy: -96.808 bonds (distance) P-C4' energy: -97.825 flat angles C4'-P-C4' energy: -99.985 flat angles P-C4'-P energy: -56.969 tors. eta vs tors. theta energy: -85.175 Dist. restrs. and SS energy: 25.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1348.582500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.582500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.450027 (E_RNA) where: Base-Base interactions energy: -934.259 where: short stacking energy: -427.841 Base-Backbone interact. energy: -0.704 local terms energy: -458.486686 where: bonds (distance) C4'-P energy: -107.908 bonds (distance) P-C4' energy: -93.019 flat angles C4'-P-C4' energy: -102.692 flat angles P-C4'-P energy: -67.447 tors. eta vs tors. theta energy: -87.420 Dist. restrs. and SS energy: 44.868 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1305.331412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.331412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.667761 (E_RNA) where: Base-Base interactions energy: -912.075 where: short stacking energy: -368.234 Base-Backbone interact. energy: 0.062 local terms energy: -415.654199 where: bonds (distance) C4'-P energy: -95.917 bonds (distance) P-C4' energy: -102.371 flat angles C4'-P-C4' energy: -90.374 flat angles P-C4'-P energy: -59.981 tors. eta vs tors. theta energy: -67.011 Dist. restrs. and SS energy: 22.336 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1321.263968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.263968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.863593 (E_RNA) where: Base-Base interactions energy: -948.361 where: short stacking energy: -391.098 Base-Backbone interact. energy: -1.054 local terms energy: -404.448041 where: bonds (distance) C4'-P energy: -94.479 bonds (distance) P-C4' energy: -99.797 flat angles C4'-P-C4' energy: -96.599 flat angles P-C4'-P energy: -51.613 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: 32.600 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1200.634831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.634831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.312109 (E_RNA) where: Base-Base interactions energy: -820.047 where: short stacking energy: -348.211 Base-Backbone interact. energy: -0.984 local terms energy: -405.281378 where: bonds (distance) C4'-P energy: -106.831 bonds (distance) P-C4' energy: -102.441 flat angles C4'-P-C4' energy: -80.953 flat angles P-C4'-P energy: -45.167 tors. eta vs tors. theta energy: -69.889 Dist. restrs. and SS energy: 25.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1136.430840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.430840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.316587 (E_RNA) where: Base-Base interactions energy: -792.741 where: short stacking energy: -322.622 Base-Backbone interact. energy: -3.005 local terms energy: -373.571413 where: bonds (distance) C4'-P energy: -88.740 bonds (distance) P-C4' energy: -113.196 flat angles C4'-P-C4' energy: -67.981 flat angles P-C4'-P energy: -53.214 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 32.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -1063.789892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.789892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.956504 (E_RNA) where: Base-Base interactions energy: -742.316 where: short stacking energy: -315.558 Base-Backbone interact. energy: -3.680 local terms energy: -367.960811 where: bonds (distance) C4'-P energy: -72.942 bonds (distance) P-C4' energy: -99.965 flat angles C4'-P-C4' energy: -92.479 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -57.980 Dist. restrs. and SS energy: 50.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -1190.717924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.717924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.146952 (E_RNA) where: Base-Base interactions energy: -817.805 where: short stacking energy: -334.451 Base-Backbone interact. energy: -1.558 local terms energy: -399.784169 where: bonds (distance) C4'-P energy: -82.801 bonds (distance) P-C4' energy: -89.827 flat angles C4'-P-C4' energy: -101.663 flat angles P-C4'-P energy: -62.451 tors. eta vs tors. theta energy: -63.042 Dist. restrs. and SS energy: 28.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1631.990047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.990047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.481364 (E_RNA) where: Base-Base interactions energy: -1116.515 where: short stacking energy: -521.610 Base-Backbone interact. energy: -0.151 local terms energy: -539.814652 where: bonds (distance) C4'-P energy: -117.025 bonds (distance) P-C4' energy: -109.771 flat angles C4'-P-C4' energy: -116.884 flat angles P-C4'-P energy: -76.967 tors. eta vs tors. theta energy: -119.166 Dist. restrs. and SS energy: 24.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1508.217513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.217513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.986418 (E_RNA) where: Base-Base interactions energy: -1033.414 where: short stacking energy: -463.683 Base-Backbone interact. energy: -0.827 local terms energy: -492.745661 where: bonds (distance) C4'-P energy: -106.159 bonds (distance) P-C4' energy: -104.012 flat angles C4'-P-C4' energy: -118.106 flat angles P-C4'-P energy: -64.782 tors. eta vs tors. theta energy: -99.687 Dist. restrs. and SS energy: 18.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1456.605962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.605962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.595658 (E_RNA) where: Base-Base interactions energy: -988.124 where: short stacking energy: -468.929 Base-Backbone interact. energy: -2.799 local terms energy: -507.672489 where: bonds (distance) C4'-P energy: -97.282 bonds (distance) P-C4' energy: -115.643 flat angles C4'-P-C4' energy: -113.164 flat angles P-C4'-P energy: -70.738 tors. eta vs tors. theta energy: -110.845 Dist. restrs. and SS energy: 41.990 (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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1469.520774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.520774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.218062 (E_RNA) where: Base-Base interactions energy: -1020.124 where: short stacking energy: -436.127 Base-Backbone interact. energy: 2.108 local terms energy: -475.202105 where: bonds (distance) C4'-P energy: -96.453 bonds (distance) P-C4' energy: -108.211 flat angles C4'-P-C4' energy: -109.041 flat angles P-C4'-P energy: -61.104 tors. eta vs tors. theta energy: -100.394 Dist. restrs. and SS energy: 23.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1453.376380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.376380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.602778 (E_RNA) where: Base-Base interactions energy: -1044.197 where: short stacking energy: -443.451 Base-Backbone interact. energy: 1.476 local terms energy: -429.882480 where: bonds (distance) C4'-P energy: -87.533 bonds (distance) P-C4' energy: -103.152 flat angles C4'-P-C4' energy: -92.553 flat angles P-C4'-P energy: -60.039 tors. eta vs tors. theta energy: -86.606 Dist. restrs. and SS energy: 19.226 (S_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: -1259.169718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.169718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.445475 (E_RNA) where: Base-Base interactions energy: -874.322 where: short stacking energy: -379.800 Base-Backbone interact. energy: -3.375 local terms energy: -410.749376 where: bonds (distance) C4'-P energy: -90.765 bonds (distance) P-C4' energy: -98.943 flat angles C4'-P-C4' energy: -100.137 flat angles P-C4'-P energy: -45.661 tors. eta vs tors. theta energy: -75.243 Dist. restrs. and SS energy: 29.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1251.967216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.967216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.349818 (E_RNA) where: Base-Base interactions energy: -864.030 where: short stacking energy: -389.751 Base-Backbone interact. energy: -0.143 local terms energy: -438.176466 where: bonds (distance) C4'-P energy: -86.298 bonds (distance) P-C4' energy: -110.709 flat angles C4'-P-C4' energy: -94.144 flat angles P-C4'-P energy: -64.695 tors. eta vs tors. theta energy: -82.330 Dist. restrs. and SS energy: 50.383 (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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1186.943210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.943210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.516200 (E_RNA) where: Base-Base interactions energy: -810.464 where: short stacking energy: -378.777 Base-Backbone interact. energy: -4.129 local terms energy: -400.923224 where: bonds (distance) C4'-P energy: -81.513 bonds (distance) P-C4' energy: -93.133 flat angles C4'-P-C4' energy: -90.691 flat angles P-C4'-P energy: -54.429 tors. eta vs tors. theta energy: -81.157 Dist. restrs. and SS energy: 28.573 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1326.567363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.567363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.020545 (E_RNA) where: Base-Base interactions energy: -971.587 where: short stacking energy: -413.175 Base-Backbone interact. energy: 1.500 local terms energy: -376.934201 where: bonds (distance) C4'-P energy: -82.622 bonds (distance) P-C4' energy: -94.671 flat angles C4'-P-C4' energy: -66.731 flat angles P-C4'-P energy: -49.833 tors. eta vs tors. theta energy: -83.077 Dist. restrs. and SS energy: 20.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -1090.624197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.624197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.784474 (E_RNA) where: Base-Base interactions energy: -797.532 where: short stacking energy: -340.230 Base-Backbone interact. energy: 2.032 local terms energy: -327.284724 where: bonds (distance) C4'-P energy: -75.415 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -83.989 flat angles P-C4'-P energy: -49.996 tors. eta vs tors. theta energy: -67.162 Dist. restrs. and SS energy: 32.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1669.851941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.851941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.701110 (E_RNA) where: Base-Base interactions energy: -1178.414 where: short stacking energy: -507.724 Base-Backbone interact. energy: 4.897 local terms energy: -517.184304 where: bonds (distance) C4'-P energy: -105.206 bonds (distance) P-C4' energy: -116.251 flat angles C4'-P-C4' energy: -103.638 flat angles P-C4'-P energy: -71.259 tors. eta vs tors. theta energy: -120.830 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: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1524.145914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.145914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.286103 (E_RNA) where: Base-Base interactions energy: -1048.361 where: short stacking energy: -487.578 Base-Backbone interact. energy: -0.993 local terms energy: -520.932652 where: bonds (distance) C4'-P energy: -101.497 bonds (distance) P-C4' energy: -112.748 flat angles C4'-P-C4' energy: -105.749 flat angles P-C4'-P energy: -83.053 tors. eta vs tors. theta energy: -117.886 Dist. restrs. and SS energy: 46.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1507.431048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.431048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.001700 (E_RNA) where: Base-Base interactions energy: -1021.623 where: short stacking energy: -475.780 Base-Backbone interact. energy: -2.093 local terms energy: -504.285307 where: bonds (distance) C4'-P energy: -111.896 bonds (distance) P-C4' energy: -102.921 flat angles C4'-P-C4' energy: -116.305 flat angles P-C4'-P energy: -59.316 tors. eta vs tors. theta energy: -113.846 Dist. restrs. and SS energy: 20.571 (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: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1487.242756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.242756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.824165 (E_RNA) where: Base-Base interactions energy: -1014.825 where: short stacking energy: -439.532 Base-Backbone interact. energy: -1.821 local terms energy: -491.178671 where: bonds (distance) C4'-P energy: -120.445 bonds (distance) P-C4' energy: -102.245 flat angles C4'-P-C4' energy: -104.643 flat angles P-C4'-P energy: -57.166 tors. eta vs tors. theta energy: -106.680 Dist. restrs. and SS energy: 20.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1503.286850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.286850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.745020 (E_RNA) where: Base-Base interactions energy: -1056.811 where: short stacking energy: -439.877 Base-Backbone interact. energy: -0.182 local terms energy: -464.752189 where: bonds (distance) C4'-P energy: -91.032 bonds (distance) P-C4' energy: -110.102 flat angles C4'-P-C4' energy: -89.562 flat angles P-C4'-P energy: -77.347 tors. eta vs tors. theta energy: -96.708 Dist. restrs. and SS energy: 18.458 (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: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1333.189275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.189275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.176001 (E_RNA) where: Base-Base interactions energy: -958.895 where: short stacking energy: -393.132 Base-Backbone interact. energy: 0.751 local terms energy: -395.032127 where: bonds (distance) C4'-P energy: -91.840 bonds (distance) P-C4' energy: -64.329 flat angles C4'-P-C4' energy: -98.645 flat angles P-C4'-P energy: -67.536 tors. eta vs tors. theta energy: -72.682 Dist. restrs. and SS energy: 19.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1357.523210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.523210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.693681 (E_RNA) where: Base-Base interactions energy: -946.009 where: short stacking energy: -410.453 Base-Backbone interact. energy: -3.049 local terms energy: -438.635477 where: bonds (distance) C4'-P energy: -100.833 bonds (distance) P-C4' energy: -92.006 flat angles C4'-P-C4' energy: -109.460 flat angles P-C4'-P energy: -58.318 tors. eta vs tors. theta energy: -78.019 Dist. restrs. and SS energy: 30.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1465.907858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.907858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.495071 (E_RNA) where: Base-Base interactions energy: -1020.310 where: short stacking energy: -407.585 Base-Backbone interact. energy: -2.040 local terms energy: -454.145693 where: bonds (distance) C4'-P energy: -110.573 bonds (distance) P-C4' energy: -93.278 flat angles C4'-P-C4' energy: -96.333 flat angles P-C4'-P energy: -62.365 tors. eta vs tors. theta energy: -91.596 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: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1260.589349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.589349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.503627 (E_RNA) where: Base-Base interactions energy: -891.846 where: short stacking energy: -383.245 Base-Backbone interact. energy: -2.726 local terms energy: -382.932331 where: bonds (distance) C4'-P energy: -90.649 bonds (distance) P-C4' energy: -82.482 flat angles C4'-P-C4' energy: -102.497 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -66.683 Dist. restrs. and SS energy: 16.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1111.422018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.422018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.041244 (E_RNA) where: Base-Base interactions energy: -821.480 where: short stacking energy: -333.040 Base-Backbone interact. energy: 11.703 local terms energy: -326.264122 where: bonds (distance) C4'-P energy: -82.752 bonds (distance) P-C4' energy: -64.823 flat angles C4'-P-C4' energy: -74.499 flat angles P-C4'-P energy: -50.184 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 24.619 (S_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: -1719.331485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.331485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.533119 (E_RNA) where: Base-Base interactions energy: -1215.224 where: short stacking energy: -529.764 Base-Backbone interact. energy: -0.566 local terms energy: -530.743528 where: bonds (distance) C4'-P energy: -115.484 bonds (distance) P-C4' energy: -111.608 flat angles C4'-P-C4' energy: -115.265 flat angles P-C4'-P energy: -68.207 tors. eta vs tors. theta energy: -120.179 Dist. restrs. and SS energy: 27.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1546.659049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.659049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.078125 (E_RNA) where: Base-Base interactions energy: -1063.165 where: short stacking energy: -503.359 Base-Backbone interact. energy: -2.551 local terms energy: -522.361726 where: bonds (distance) C4'-P energy: -100.193 bonds (distance) P-C4' energy: -119.977 flat angles C4'-P-C4' energy: -108.510 flat angles P-C4'-P energy: -73.409 tors. eta vs tors. theta energy: -120.272 Dist. restrs. and SS energy: 41.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1530.876920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.876920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.661978 (E_RNA) where: Base-Base interactions energy: -1067.806 where: short stacking energy: -457.246 Base-Backbone interact. energy: -1.600 local terms energy: -476.256413 where: bonds (distance) C4'-P energy: -111.920 bonds (distance) P-C4' energy: -102.402 flat angles C4'-P-C4' energy: -107.722 flat angles P-C4'-P energy: -58.996 tors. eta vs tors. theta energy: -95.216 Dist. restrs. and SS energy: 14.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1491.314062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.314062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.753037 (E_RNA) where: Base-Base interactions energy: -1041.123 where: short stacking energy: -454.232 Base-Backbone interact. energy: -3.028 local terms energy: -467.601945 where: bonds (distance) C4'-P energy: -100.416 bonds (distance) P-C4' energy: -95.018 flat angles C4'-P-C4' energy: -105.882 flat angles P-C4'-P energy: -59.986 tors. eta vs tors. theta energy: -106.299 Dist. restrs. and SS energy: 20.439 (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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1598.210216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.210216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.194063 (E_RNA) where: Base-Base interactions energy: -1122.681 where: short stacking energy: -471.830 Base-Backbone interact. energy: -3.647 local terms energy: -491.866083 where: bonds (distance) C4'-P energy: -93.594 bonds (distance) P-C4' energy: -108.924 flat angles C4'-P-C4' energy: -106.966 flat angles P-C4'-P energy: -65.960 tors. eta vs tors. theta energy: -116.423 Dist. restrs. and SS energy: 19.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1393.706385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.706385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.165211 (E_RNA) where: Base-Base interactions energy: -972.921 where: short stacking energy: -409.949 Base-Backbone interact. energy: -2.596 local terms energy: -434.648344 where: bonds (distance) C4'-P energy: -97.954 bonds (distance) P-C4' energy: -96.171 flat angles C4'-P-C4' energy: -95.563 flat angles P-C4'-P energy: -61.414 tors. eta vs tors. theta energy: -83.546 Dist. restrs. and SS energy: 16.459 (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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1507.135248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.135248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.059576 (E_RNA) where: Base-Base interactions energy: -1072.844 where: short stacking energy: -460.068 Base-Backbone interact. energy: 0.054 local terms energy: -446.269635 where: bonds (distance) C4'-P energy: -79.965 bonds (distance) P-C4' energy: -92.086 flat angles C4'-P-C4' energy: -103.859 flat angles P-C4'-P energy: -68.095 tors. eta vs tors. theta energy: -102.266 Dist. restrs. and SS energy: 11.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1352.356142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.356142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.585583 (E_RNA) where: Base-Base interactions energy: -998.520 where: short stacking energy: -413.642 Base-Backbone interact. energy: 0.237 local terms energy: -378.302996 where: bonds (distance) C4'-P energy: -70.767 bonds (distance) P-C4' energy: -90.243 flat angles C4'-P-C4' energy: -87.381 flat angles P-C4'-P energy: -53.600 tors. eta vs tors. theta energy: -76.311 Dist. restrs. and SS energy: 24.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1257.780562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.780562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.693626 (E_RNA) where: Base-Base interactions energy: -882.430 where: short stacking energy: -378.267 Base-Backbone interact. energy: 0.185 local terms energy: -396.447835 where: bonds (distance) C4'-P energy: -82.486 bonds (distance) P-C4' energy: -98.430 flat angles C4'-P-C4' energy: -85.685 flat angles P-C4'-P energy: -47.155 tors. eta vs tors. theta energy: -82.692 Dist. restrs. and SS energy: 20.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1207.984358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.984358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.669984 (E_RNA) where: Base-Base interactions energy: -871.929 where: short stacking energy: -363.534 Base-Backbone interact. energy: -0.753 local terms energy: -357.988344 where: bonds (distance) C4'-P energy: -79.499 bonds (distance) P-C4' energy: -83.454 flat angles C4'-P-C4' energy: -77.477 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -76.663 Dist. restrs. and SS energy: 22.686 (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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1731.649758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.649758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.030972 (E_RNA) where: Base-Base interactions energy: -1194.840 where: short stacking energy: -489.523 Base-Backbone interact. energy: 0.272 local terms energy: -558.463169 where: bonds (distance) C4'-P energy: -100.634 bonds (distance) P-C4' energy: -126.499 flat angles C4'-P-C4' energy: -127.950 flat angles P-C4'-P energy: -89.212 tors. eta vs tors. theta energy: -114.169 Dist. restrs. and SS energy: 21.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1561.288571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.288571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.495046 (E_RNA) where: Base-Base interactions energy: -1068.676 where: short stacking energy: -487.979 Base-Backbone interact. energy: -1.018 local terms energy: -528.800387 where: bonds (distance) C4'-P energy: -107.125 bonds (distance) P-C4' energy: -118.214 flat angles C4'-P-C4' energy: -116.685 flat angles P-C4'-P energy: -76.013 tors. eta vs tors. theta energy: -110.764 Dist. restrs. and SS energy: 37.206 (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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1599.286975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.286975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.517957 (E_RNA) where: Base-Base interactions energy: -1110.255 where: short stacking energy: -484.671 Base-Backbone interact. energy: -3.464 local terms energy: -501.798527 where: bonds (distance) C4'-P energy: -106.517 bonds (distance) P-C4' energy: -101.473 flat angles C4'-P-C4' energy: -109.437 flat angles P-C4'-P energy: -70.822 tors. eta vs tors. theta energy: -113.549 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: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1640.113481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.113481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.994665 (E_RNA) where: Base-Base interactions energy: -1173.726 where: short stacking energy: -478.304 Base-Backbone interact. energy: -2.591 local terms energy: -474.678265 where: bonds (distance) C4'-P energy: -84.102 bonds (distance) P-C4' energy: -109.120 flat angles C4'-P-C4' energy: -111.334 flat angles P-C4'-P energy: -63.126 tors. eta vs tors. theta energy: -106.995 Dist. restrs. and SS energy: 10.881 (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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1497.911662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.911662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.162636 (E_RNA) where: Base-Base interactions energy: -1055.913 where: short stacking energy: -436.233 Base-Backbone interact. energy: -2.417 local terms energy: -456.833387 where: bonds (distance) C4'-P energy: -98.652 bonds (distance) P-C4' energy: -97.773 flat angles C4'-P-C4' energy: -103.738 flat angles P-C4'-P energy: -58.263 tors. eta vs tors. theta energy: -98.407 Dist. restrs. and SS energy: 17.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1589.714565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.714565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.820294 (E_RNA) where: Base-Base interactions energy: -1136.903 where: short stacking energy: -468.696 Base-Backbone interact. energy: -1.823 local terms energy: -462.093904 where: bonds (distance) C4'-P energy: -95.378 bonds (distance) P-C4' energy: -92.056 flat angles C4'-P-C4' energy: -103.427 flat angles P-C4'-P energy: -52.446 tors. eta vs tors. theta energy: -118.786 Dist. restrs. and SS energy: 11.106 (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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1324.929093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.929093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.600728 (E_RNA) where: Base-Base interactions energy: -898.493 where: short stacking energy: -376.076 Base-Backbone interact. energy: 0.055 local terms energy: -446.163261 where: bonds (distance) C4'-P energy: -92.732 bonds (distance) P-C4' energy: -90.174 flat angles C4'-P-C4' energy: -117.209 flat angles P-C4'-P energy: -51.454 tors. eta vs tors. theta energy: -94.595 Dist. restrs. and SS energy: 19.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1371.649463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.649463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.605356 (E_RNA) where: Base-Base interactions energy: -965.359 where: short stacking energy: -401.485 Base-Backbone interact. energy: -2.556 local terms energy: -424.689844 where: bonds (distance) C4'-P energy: -94.554 bonds (distance) P-C4' energy: -73.943 flat angles C4'-P-C4' energy: -107.519 flat angles P-C4'-P energy: -65.666 tors. eta vs tors. theta energy: -83.008 Dist. restrs. and SS energy: 20.956 (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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1266.880874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.880874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.810660 (E_RNA) where: Base-Base interactions energy: -897.409 where: short stacking energy: -368.162 Base-Backbone interact. energy: -3.992 local terms energy: -411.408976 where: bonds (distance) C4'-P energy: -78.368 bonds (distance) P-C4' energy: -105.701 flat angles C4'-P-C4' energy: -96.118 flat angles P-C4'-P energy: -56.637 tors. eta vs tors. theta energy: -74.585 Dist. restrs. and SS energy: 45.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1215.287503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.287503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.372722 (E_RNA) where: Base-Base interactions energy: -893.692 where: short stacking energy: -349.436 Base-Backbone interact. energy: -1.168 local terms energy: -349.512303 where: bonds (distance) C4'-P energy: -83.000 bonds (distance) P-C4' energy: -77.067 flat angles C4'-P-C4' energy: -89.176 flat angles P-C4'-P energy: -44.111 tors. eta vs tors. theta energy: -56.158 Dist. restrs. and SS energy: 29.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1753.790766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.790766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.108719 (E_RNA) where: Base-Base interactions energy: -1240.063 where: short stacking energy: -526.443 Base-Backbone interact. energy: -2.950 local terms energy: -534.095311 where: bonds (distance) C4'-P energy: -94.037 bonds (distance) P-C4' energy: -120.418 flat angles C4'-P-C4' energy: -114.571 flat angles P-C4'-P energy: -86.840 tors. eta vs tors. theta energy: -118.229 Dist. restrs. and SS energy: 23.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1598.169025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.169025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.725480 (E_RNA) where: Base-Base interactions energy: -1124.093 where: short stacking energy: -512.929 Base-Backbone interact. energy: -2.928 local terms energy: -507.704665 where: bonds (distance) C4'-P energy: -90.140 bonds (distance) P-C4' energy: -112.084 flat angles C4'-P-C4' energy: -113.723 flat angles P-C4'-P energy: -68.211 tors. eta vs tors. theta energy: -123.547 Dist. restrs. and SS energy: 36.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1706.276451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.276451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.807595 (E_RNA) where: Base-Base interactions energy: -1189.510 where: short stacking energy: -512.353 Base-Backbone interact. energy: -1.541 local terms energy: -531.756302 where: bonds (distance) C4'-P energy: -104.450 bonds (distance) P-C4' energy: -121.415 flat angles C4'-P-C4' energy: -110.295 flat angles P-C4'-P energy: -69.090 tors. eta vs tors. theta energy: -126.506 Dist. restrs. and SS energy: 16.531 (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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1532.937865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.937865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.349923 (E_RNA) where: Base-Base interactions energy: -1046.487 where: short stacking energy: -431.778 Base-Backbone interact. energy: -2.447 local terms energy: -499.415775 where: bonds (distance) C4'-P energy: -117.291 bonds (distance) P-C4' energy: -104.082 flat angles C4'-P-C4' energy: -103.358 flat angles P-C4'-P energy: -62.033 tors. eta vs tors. theta energy: -112.651 Dist. restrs. and SS energy: 15.412 (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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1724.021394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.021394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.780538 (E_RNA) where: Base-Base interactions energy: -1225.767 where: short stacking energy: -516.774 Base-Backbone interact. energy: 2.534 local terms energy: -514.547188 where: bonds (distance) C4'-P energy: -92.295 bonds (distance) P-C4' energy: -114.196 flat angles C4'-P-C4' energy: -112.058 flat angles P-C4'-P energy: -55.251 tors. eta vs tors. theta energy: -140.747 Dist. restrs. and SS energy: 13.759 (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: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1431.069615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.069615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.844201 (E_RNA) where: Base-Base interactions energy: -1038.881 where: short stacking energy: -419.316 Base-Backbone interact. energy: -0.918 local terms energy: -411.045178 where: bonds (distance) C4'-P energy: -86.264 bonds (distance) P-C4' energy: -80.606 flat angles C4'-P-C4' energy: -101.415 flat angles P-C4'-P energy: -59.342 tors. eta vs tors. theta energy: -83.419 Dist. restrs. and SS energy: 19.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1320.003377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.003377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.938355 (E_RNA) where: Base-Base interactions energy: -928.155 where: short stacking energy: -390.834 Base-Backbone interact. energy: -1.601 local terms energy: -417.182212 where: bonds (distance) C4'-P energy: -95.038 bonds (distance) P-C4' energy: -82.076 flat angles C4'-P-C4' energy: -77.622 flat angles P-C4'-P energy: -65.849 tors. eta vs tors. theta energy: -96.596 Dist. restrs. and SS energy: 26.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1395.837530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.837530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.395470 (E_RNA) where: Base-Base interactions energy: -985.628 where: short stacking energy: -400.316 Base-Backbone interact. energy: -1.071 local terms energy: -430.696329 where: bonds (distance) C4'-P energy: -77.475 bonds (distance) P-C4' energy: -97.780 flat angles C4'-P-C4' energy: -101.720 flat angles P-C4'-P energy: -63.198 tors. eta vs tors. theta energy: -90.524 Dist. restrs. and SS energy: 21.558 (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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1295.776178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.776178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.648374 (E_RNA) where: Base-Base interactions energy: -930.712 where: short stacking energy: -396.448 Base-Backbone interact. energy: 2.330 local terms energy: -403.266182 where: bonds (distance) C4'-P energy: -82.139 bonds (distance) P-C4' energy: -79.252 flat angles C4'-P-C4' energy: -97.376 flat angles P-C4'-P energy: -53.736 tors. eta vs tors. theta energy: -90.763 Dist. restrs. and SS energy: 35.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1326.360700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.360700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.211217 (E_RNA) where: Base-Base interactions energy: -953.989 where: short stacking energy: -398.958 Base-Backbone interact. energy: -0.336 local terms energy: -398.886737 where: bonds (distance) C4'-P energy: -81.516 bonds (distance) P-C4' energy: -79.173 flat angles C4'-P-C4' energy: -96.464 flat angles P-C4'-P energy: -56.245 tors. eta vs tors. theta energy: -85.489 Dist. restrs. and SS energy: 26.851 (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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1724.572250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.572250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.600920 (E_RNA) where: Base-Base interactions energy: -1224.113 where: short stacking energy: -521.487 Base-Backbone interact. energy: -0.789 local terms energy: -516.699105 where: bonds (distance) C4'-P energy: -97.234 bonds (distance) P-C4' energy: -115.527 flat angles C4'-P-C4' energy: -114.453 flat angles P-C4'-P energy: -77.170 tors. eta vs tors. theta energy: -112.314 Dist. restrs. and SS energy: 17.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1780.906734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.906734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.936220 (E_RNA) where: Base-Base interactions energy: -1257.937 where: short stacking energy: -544.307 Base-Backbone interact. energy: -3.589 local terms energy: -538.410103 where: bonds (distance) C4'-P energy: -110.031 bonds (distance) P-C4' energy: -104.584 flat angles C4'-P-C4' energy: -106.472 flat angles P-C4'-P energy: -82.329 tors. eta vs tors. theta energy: -134.995 Dist. restrs. and SS energy: 19.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1583.625685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.625685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.971453 (E_RNA) where: Base-Base interactions energy: -1107.557 where: short stacking energy: -500.985 Base-Backbone interact. energy: -2.307 local terms energy: -512.106691 where: bonds (distance) C4'-P energy: -103.286 bonds (distance) P-C4' energy: -113.142 flat angles C4'-P-C4' energy: -106.968 flat angles P-C4'-P energy: -66.234 tors. eta vs tors. theta energy: -122.477 Dist. restrs. and SS energy: 38.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1752.169942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.169942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.899494 (E_RNA) where: Base-Base interactions energy: -1267.106 where: short stacking energy: -512.324 Base-Backbone interact. energy: -3.098 local terms energy: -494.695412 where: bonds (distance) C4'-P energy: -96.591 bonds (distance) P-C4' energy: -102.516 flat angles C4'-P-C4' energy: -112.928 flat angles P-C4'-P energy: -69.726 tors. eta vs tors. theta energy: -112.935 Dist. restrs. and SS energy: 12.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1547.615171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.615171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.858249 (E_RNA) where: Base-Base interactions energy: -1094.003 where: short stacking energy: -460.173 Base-Backbone interact. energy: -1.321 local terms energy: -470.535080 where: bonds (distance) C4'-P energy: -85.160 bonds (distance) P-C4' energy: -102.440 flat angles C4'-P-C4' energy: -104.797 flat angles P-C4'-P energy: -70.521 tors. eta vs tors. theta energy: -107.617 Dist. restrs. and SS energy: 18.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1471.216206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.216206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.333670 (E_RNA) where: Base-Base interactions energy: -1056.985 where: short stacking energy: -441.100 Base-Backbone interact. energy: -0.014 local terms energy: -425.334049 where: bonds (distance) C4'-P energy: -73.445 bonds (distance) P-C4' energy: -91.198 flat angles C4'-P-C4' energy: -100.096 flat angles P-C4'-P energy: -60.321 tors. eta vs tors. theta energy: -100.273 Dist. restrs. and SS energy: 11.117 (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: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1367.766945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.766945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.418366 (E_RNA) where: Base-Base interactions energy: -939.252 where: short stacking energy: -404.439 Base-Backbone interact. energy: 5.225 local terms energy: -447.391541 where: bonds (distance) C4'-P energy: -95.188 bonds (distance) P-C4' energy: -103.941 flat angles C4'-P-C4' energy: -88.716 flat angles P-C4'-P energy: -60.931 tors. eta vs tors. theta energy: -98.615 Dist. restrs. and SS energy: 13.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1457.101562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.101562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.776632 (E_RNA) where: Base-Base interactions energy: -1019.381 where: short stacking energy: -430.156 Base-Backbone interact. energy: -1.358 local terms energy: -457.037601 where: bonds (distance) C4'-P energy: -86.864 bonds (distance) P-C4' energy: -99.139 flat angles C4'-P-C4' energy: -108.173 flat angles P-C4'-P energy: -65.611 tors. eta vs tors. theta energy: -97.250 Dist. restrs. and SS energy: 20.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1303.046867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.046867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.269484 (E_RNA) where: Base-Base interactions energy: -879.540 where: short stacking energy: -386.995 Base-Backbone interact. energy: -0.904 local terms energy: -447.825001 where: bonds (distance) C4'-P energy: -94.716 bonds (distance) P-C4' energy: -78.018 flat angles C4'-P-C4' energy: -106.802 flat angles P-C4'-P energy: -69.460 tors. eta vs tors. theta energy: -98.829 Dist. restrs. and SS energy: 25.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1309.907764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.907764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.072795 (E_RNA) where: Base-Base interactions energy: -907.615 where: short stacking energy: -372.793 Base-Backbone interact. energy: -2.983 local terms energy: -432.475093 where: bonds (distance) C4'-P energy: -104.207 bonds (distance) P-C4' energy: -85.857 flat angles C4'-P-C4' energy: -93.266 flat angles P-C4'-P energy: -73.255 tors. eta vs tors. theta energy: -75.890 Dist. restrs. and SS energy: 33.165 (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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1839.684200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.684200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.004914 (E_RNA) where: Base-Base interactions energy: -1277.457 where: short stacking energy: -559.135 Base-Backbone interact. energy: -1.301 local terms energy: -568.246518 where: bonds (distance) C4'-P energy: -116.967 bonds (distance) P-C4' energy: -108.403 flat angles C4'-P-C4' energy: -127.596 flat angles P-C4'-P energy: -76.528 tors. eta vs tors. theta energy: -138.753 Dist. restrs. and SS energy: 7.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1713.760510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.760510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.482807 (E_RNA) where: Base-Base interactions energy: -1207.922 where: short stacking energy: -538.653 Base-Backbone interact. energy: -0.827 local terms energy: -518.733713 where: bonds (distance) C4'-P energy: -117.047 bonds (distance) P-C4' energy: -101.527 flat angles C4'-P-C4' energy: -115.893 flat angles P-C4'-P energy: -67.820 tors. eta vs tors. theta energy: -116.447 Dist. restrs. and SS energy: 13.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1797.364108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.364108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.642347 (E_RNA) where: Base-Base interactions energy: -1271.853 where: short stacking energy: -529.181 Base-Backbone interact. energy: -1.546 local terms energy: -542.243131 where: bonds (distance) C4'-P energy: -99.071 bonds (distance) P-C4' energy: -115.773 flat angles C4'-P-C4' energy: -121.361 flat angles P-C4'-P energy: -67.137 tors. eta vs tors. theta energy: -138.901 Dist. restrs. and SS energy: 18.278 (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: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1569.923988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.923988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.762475 (E_RNA) where: Base-Base interactions energy: -1093.191 where: short stacking energy: -496.842 Base-Backbone interact. energy: -0.912 local terms energy: -513.659876 where: bonds (distance) C4'-P energy: -96.121 bonds (distance) P-C4' energy: -104.263 flat angles C4'-P-C4' energy: -126.129 flat angles P-C4'-P energy: -75.281 tors. eta vs tors. theta energy: -111.866 Dist. restrs. and SS energy: 37.838 (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: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1542.884094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.884094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.463438 (E_RNA) where: Base-Base interactions energy: -1052.167 where: short stacking energy: -479.111 Base-Backbone interact. energy: -1.021 local terms energy: -511.276134 where: bonds (distance) C4'-P energy: -95.262 bonds (distance) P-C4' energy: -117.043 flat angles C4'-P-C4' energy: -112.202 flat angles P-C4'-P energy: -67.918 tors. eta vs tors. theta energy: -118.851 Dist. restrs. and SS energy: 21.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1470.430888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.430888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.293631 (E_RNA) where: Base-Base interactions energy: -1020.181 where: short stacking energy: -418.313 Base-Backbone interact. energy: 2.652 local terms energy: -466.764064 where: bonds (distance) C4'-P energy: -99.636 bonds (distance) P-C4' energy: -100.381 flat angles C4'-P-C4' energy: -102.437 flat angles P-C4'-P energy: -69.644 tors. eta vs tors. theta energy: -94.666 Dist. restrs. and SS energy: 13.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1567.413737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.413737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.006142 (E_RNA) where: Base-Base interactions energy: -1110.566 where: short stacking energy: -482.458 Base-Backbone interact. energy: 0.674 local terms energy: -474.114282 where: bonds (distance) C4'-P energy: -88.662 bonds (distance) P-C4' energy: -102.672 flat angles C4'-P-C4' energy: -101.351 flat angles P-C4'-P energy: -65.390 tors. eta vs tors. theta energy: -116.039 Dist. restrs. and SS energy: 16.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1326.458885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.458885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.497041 (E_RNA) where: Base-Base interactions energy: -931.463 where: short stacking energy: -381.148 Base-Backbone interact. energy: 8.125 local terms energy: -421.158138 where: bonds (distance) C4'-P energy: -88.811 bonds (distance) P-C4' energy: -103.188 flat angles C4'-P-C4' energy: -93.296 flat angles P-C4'-P energy: -49.519 tors. eta vs tors. theta energy: -86.343 Dist. restrs. and SS energy: 18.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1312.661375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.661375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.300342 (E_RNA) where: Base-Base interactions energy: -937.243 where: short stacking energy: -389.098 Base-Backbone interact. energy: -3.301 local terms energy: -397.756344 where: bonds (distance) C4'-P energy: -74.697 bonds (distance) P-C4' energy: -94.939 flat angles C4'-P-C4' energy: -83.919 flat angles P-C4'-P energy: -52.085 tors. eta vs tors. theta energy: -92.117 Dist. restrs. and SS energy: 25.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1336.537265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.537265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.629348 (E_RNA) where: Base-Base interactions energy: -972.429 where: short stacking energy: -381.828 Base-Backbone interact. energy: -1.514 local terms energy: -392.686320 where: bonds (distance) C4'-P energy: -81.330 bonds (distance) P-C4' energy: -84.755 flat angles C4'-P-C4' energy: -91.382 flat angles P-C4'-P energy: -60.112 tors. eta vs tors. theta energy: -75.107 Dist. restrs. and SS energy: 30.092 (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: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1889.468186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.468186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.195938 (E_RNA) where: Base-Base interactions energy: -1341.908 where: short stacking energy: -597.266 Base-Backbone interact. energy: -3.275 local terms energy: -555.013048 where: bonds (distance) C4'-P energy: -103.443 bonds (distance) P-C4' energy: -110.761 flat angles C4'-P-C4' energy: -127.265 flat angles P-C4'-P energy: -83.035 tors. eta vs tors. theta energy: -130.509 Dist. restrs. and SS energy: 10.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1869.354220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.354220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.290760 (E_RNA) where: Base-Base interactions energy: -1322.078 where: short stacking energy: -565.181 Base-Backbone interact. energy: -2.905 local terms energy: -560.307847 where: bonds (distance) C4'-P energy: -93.556 bonds (distance) P-C4' energy: -117.023 flat angles C4'-P-C4' energy: -118.612 flat angles P-C4'-P energy: -80.726 tors. eta vs tors. theta energy: -150.391 Dist. restrs. and SS energy: 15.937 (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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1694.465872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.465872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.530669 (E_RNA) where: Base-Base interactions energy: -1206.919 where: short stacking energy: -524.305 Base-Backbone interact. energy: -2.578 local terms energy: -505.033279 where: bonds (distance) C4'-P energy: -97.302 bonds (distance) P-C4' energy: -113.607 flat angles C4'-P-C4' energy: -107.626 flat angles P-C4'-P energy: -65.155 tors. eta vs tors. theta energy: -121.343 Dist. restrs. and SS energy: 20.065 (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: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1621.440515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.440515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.761518 (E_RNA) where: Base-Base interactions energy: -1119.797 where: short stacking energy: -493.779 Base-Backbone interact. energy: -2.789 local terms energy: -520.174629 where: bonds (distance) C4'-P energy: -114.412 bonds (distance) P-C4' energy: -105.334 flat angles C4'-P-C4' energy: -110.201 flat angles P-C4'-P energy: -77.193 tors. eta vs tors. theta energy: -113.034 Dist. restrs. and SS energy: 21.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1508.736394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.736394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.390916 (E_RNA) where: Base-Base interactions energy: -1063.411 where: short stacking energy: -469.966 Base-Backbone interact. energy: -0.304 local terms energy: -476.676195 where: bonds (distance) C4'-P energy: -108.966 bonds (distance) P-C4' energy: -97.623 flat angles C4'-P-C4' energy: -93.525 flat angles P-C4'-P energy: -62.697 tors. eta vs tors. theta energy: -113.864 Dist. restrs. and SS energy: 31.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1628.985678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.985678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.877759 (E_RNA) where: Base-Base interactions energy: -1145.361 where: short stacking energy: -499.256 Base-Backbone interact. energy: -3.194 local terms energy: -493.322423 where: bonds (distance) C4'-P energy: -99.207 bonds (distance) P-C4' energy: -86.752 flat angles C4'-P-C4' energy: -117.690 flat angles P-C4'-P energy: -75.160 tors. eta vs tors. theta energy: -114.514 Dist. restrs. and SS energy: 12.892 (S_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: 11 Temperature: 1.200000 Total energy: -1414.508510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.508510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.119713 (E_RNA) where: Base-Base interactions energy: -1006.222 where: short stacking energy: -425.452 Base-Backbone interact. energy: 4.659 local terms energy: -428.556183 where: bonds (distance) C4'-P energy: -83.581 bonds (distance) P-C4' energy: -90.601 flat angles C4'-P-C4' energy: -102.375 flat angles P-C4'-P energy: -63.131 tors. eta vs tors. theta energy: -88.867 Dist. restrs. and SS energy: 15.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1405.059633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.059633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.736657 (E_RNA) where: Base-Base interactions energy: -994.765 where: short stacking energy: -426.634 Base-Backbone interact. energy: -2.752 local terms energy: -439.219062 where: bonds (distance) C4'-P energy: -82.832 bonds (distance) P-C4' energy: -89.203 flat angles C4'-P-C4' energy: -101.216 flat angles P-C4'-P energy: -62.872 tors. eta vs tors. theta energy: -103.097 Dist. restrs. and SS energy: 31.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1298.341919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.341919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.523991 (E_RNA) where: Base-Base interactions energy: -895.745 where: short stacking energy: -404.628 Base-Backbone interact. energy: -0.623 local terms energy: -430.155663 where: bonds (distance) C4'-P energy: -83.585 bonds (distance) P-C4' energy: -108.939 flat angles C4'-P-C4' energy: -100.134 flat angles P-C4'-P energy: -48.877 tors. eta vs tors. theta energy: -88.620 Dist. restrs. and SS energy: 28.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1321.958910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.958910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.482710 (E_RNA) where: Base-Base interactions energy: -949.016 where: short stacking energy: -365.132 Base-Backbone interact. energy: -3.774 local terms energy: -391.693598 where: bonds (distance) C4'-P energy: -76.681 bonds (distance) P-C4' energy: -104.505 flat angles C4'-P-C4' energy: -85.111 flat angles P-C4'-P energy: -49.812 tors. eta vs tors. theta energy: -75.585 Dist. restrs. and SS energy: 22.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1878.818152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.818152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.722471 (E_RNA) where: Base-Base interactions energy: -1346.049 where: short stacking energy: -586.097 Base-Backbone interact. energy: 2.477 local terms energy: -544.150796 where: bonds (distance) C4'-P energy: -105.046 bonds (distance) P-C4' energy: -113.475 flat angles C4'-P-C4' energy: -122.405 flat angles P-C4'-P energy: -70.627 tors. eta vs tors. theta energy: -132.599 Dist. restrs. and SS energy: 8.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1885.150850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.150850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.923378 (E_RNA) where: Base-Base interactions energy: -1322.873 where: short stacking energy: -573.567 Base-Backbone interact. energy: -2.877 local terms energy: -573.173109 where: bonds (distance) C4'-P energy: -110.202 bonds (distance) P-C4' energy: -113.553 flat angles C4'-P-C4' energy: -120.034 flat angles P-C4'-P energy: -84.812 tors. eta vs tors. theta energy: -144.571 Dist. restrs. and SS energy: 13.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1686.924382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.924382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.351160 (E_RNA) where: Base-Base interactions energy: -1181.152 where: short stacking energy: -488.018 Base-Backbone interact. energy: -1.712 local terms energy: -523.486350 where: bonds (distance) C4'-P energy: -95.145 bonds (distance) P-C4' energy: -112.157 flat angles C4'-P-C4' energy: -118.315 flat angles P-C4'-P energy: -85.723 tors. eta vs tors. theta energy: -112.146 Dist. restrs. and SS energy: 19.427 (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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1641.883893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.883893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.035946 (E_RNA) where: Base-Base interactions energy: -1146.317 where: short stacking energy: -514.222 Base-Backbone interact. energy: -0.828 local terms energy: -518.891597 where: bonds (distance) C4'-P energy: -106.280 bonds (distance) P-C4' energy: -104.418 flat angles C4'-P-C4' energy: -117.833 flat angles P-C4'-P energy: -66.513 tors. eta vs tors. theta energy: -123.846 Dist. restrs. and SS energy: 24.152 (S_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: -1706.796558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.796558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.888789 (E_RNA) where: Base-Base interactions energy: -1233.604 where: short stacking energy: -519.513 Base-Backbone interact. energy: -2.905 local terms energy: -476.380004 where: bonds (distance) C4'-P energy: -94.311 bonds (distance) P-C4' energy: -81.583 flat angles C4'-P-C4' energy: -110.389 flat angles P-C4'-P energy: -71.243 tors. eta vs tors. theta energy: -118.854 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1425.552907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.552907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.349898 (E_RNA) where: Base-Base interactions energy: -999.935 where: short stacking energy: -434.025 Base-Backbone interact. energy: -2.035 local terms energy: -466.379364 where: bonds (distance) C4'-P energy: -92.805 bonds (distance) P-C4' energy: -102.908 flat angles C4'-P-C4' energy: -114.251 flat angles P-C4'-P energy: -66.617 tors. eta vs tors. theta energy: -89.798 Dist. restrs. and SS energy: 42.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1440.590596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.590596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.750214 (E_RNA) where: Base-Base interactions energy: -1009.807 where: short stacking energy: -432.866 Base-Backbone interact. energy: 7.140 local terms energy: -459.083598 where: bonds (distance) C4'-P energy: -84.261 bonds (distance) P-C4' energy: -97.274 flat angles C4'-P-C4' energy: -86.956 flat angles P-C4'-P energy: -79.021 tors. eta vs tors. theta energy: -111.572 Dist. restrs. and SS energy: 21.160 (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: 12 Temperature: 1.250000 Total energy: -1365.096587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.096587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.489174 (E_RNA) where: Base-Base interactions energy: -1000.313 where: short stacking energy: -420.185 Base-Backbone interact. energy: -0.463 local terms energy: -398.712371 where: bonds (distance) C4'-P energy: -87.160 bonds (distance) P-C4' energy: -93.762 flat angles C4'-P-C4' energy: -91.340 flat angles P-C4'-P energy: -50.516 tors. eta vs tors. theta energy: -75.934 Dist. restrs. and SS energy: 34.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1384.943655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.943655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.244078 (E_RNA) where: Base-Base interactions energy: -1017.045 where: short stacking energy: -435.915 Base-Backbone interact. energy: 5.622 local terms energy: -405.820811 where: bonds (distance) C4'-P energy: -86.805 bonds (distance) P-C4' energy: -91.909 flat angles C4'-P-C4' energy: -96.885 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -96.988 Dist. restrs. and SS energy: 32.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1210.764005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.764005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.541742 (E_RNA) where: Base-Base interactions energy: -845.140 where: short stacking energy: -392.711 Base-Backbone interact. energy: 3.581 local terms energy: -398.982903 where: bonds (distance) C4'-P energy: -75.031 bonds (distance) P-C4' energy: -81.131 flat angles C4'-P-C4' energy: -92.224 flat angles P-C4'-P energy: -51.452 tors. eta vs tors. theta energy: -99.146 Dist. restrs. and SS energy: 29.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1906.157045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.157045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.078656 (E_RNA) where: Base-Base interactions energy: -1377.111 where: short stacking energy: -585.401 Base-Backbone interact. energy: -3.595 local terms energy: -544.373165 where: bonds (distance) C4'-P energy: -99.145 bonds (distance) P-C4' energy: -104.642 flat angles C4'-P-C4' energy: -117.363 flat angles P-C4'-P energy: -83.845 tors. eta vs tors. theta energy: -139.379 Dist. restrs. and SS energy: 18.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1862.056330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.056330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.691355 (E_RNA) where: Base-Base interactions energy: -1304.390 where: short stacking energy: -564.506 Base-Backbone interact. energy: -1.079 local terms energy: -570.222288 where: bonds (distance) C4'-P energy: -100.918 bonds (distance) P-C4' energy: -111.087 flat angles C4'-P-C4' energy: -129.062 flat angles P-C4'-P energy: -83.599 tors. eta vs tors. theta energy: -145.556 Dist. restrs. and SS energy: 13.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1692.732255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.732255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.130951 (E_RNA) where: Base-Base interactions energy: -1186.805 where: short stacking energy: -513.809 Base-Backbone interact. energy: -0.632 local terms energy: -525.693657 where: bonds (distance) C4'-P energy: -104.123 bonds (distance) P-C4' energy: -92.019 flat angles C4'-P-C4' energy: -121.194 flat angles P-C4'-P energy: -85.709 tors. eta vs tors. theta energy: -122.648 Dist. restrs. and SS energy: 20.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1753.700143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.700143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.301049 (E_RNA) where: Base-Base interactions energy: -1256.806 where: short stacking energy: -527.870 Base-Backbone interact. energy: -0.923 local terms energy: -504.571936 where: bonds (distance) C4'-P energy: -113.706 bonds (distance) P-C4' energy: -97.531 flat angles C4'-P-C4' energy: -118.190 flat angles P-C4'-P energy: -68.921 tors. eta vs tors. theta energy: -106.224 Dist. restrs. and SS energy: 8.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1580.958984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.958984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.921593 (E_RNA) where: Base-Base interactions energy: -1124.762 where: short stacking energy: -472.197 Base-Backbone interact. energy: 0.698 local terms energy: -479.857363 where: bonds (distance) C4'-P energy: -81.002 bonds (distance) P-C4' energy: -107.246 flat angles C4'-P-C4' energy: -102.218 flat angles P-C4'-P energy: -67.138 tors. eta vs tors. theta energy: -122.253 Dist. restrs. and SS energy: 22.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1477.965739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.965739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.269143 (E_RNA) where: Base-Base interactions energy: -1008.805 where: short stacking energy: -473.610 Base-Backbone interact. energy: -4.597 local terms energy: -492.867734 where: bonds (distance) C4'-P energy: -98.657 bonds (distance) P-C4' energy: -101.006 flat angles C4'-P-C4' energy: -116.741 flat angles P-C4'-P energy: -72.744 tors. eta vs tors. theta energy: -103.719 Dist. restrs. and SS energy: 28.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1366.444135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.444135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.394675 (E_RNA) where: Base-Base interactions energy: -965.278 where: short stacking energy: -441.693 Base-Backbone interact. energy: -2.327 local terms energy: -438.788975 where: bonds (distance) C4'-P energy: -87.797 bonds (distance) P-C4' energy: -92.431 flat angles C4'-P-C4' energy: -98.946 flat angles P-C4'-P energy: -60.784 tors. eta vs tors. theta energy: -98.831 Dist. restrs. and SS energy: 39.951 (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: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1445.711309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.711309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.989715 (E_RNA) where: Base-Base interactions energy: -1035.002 where: short stacking energy: -434.573 Base-Backbone interact. energy: -3.490 local terms energy: -431.496961 where: bonds (distance) C4'-P energy: -85.881 bonds (distance) P-C4' energy: -96.767 flat angles C4'-P-C4' energy: -92.319 flat angles P-C4'-P energy: -63.497 tors. eta vs tors. theta energy: -93.033 Dist. restrs. and SS energy: 24.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1327.685017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.685017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.020712 (E_RNA) where: Base-Base interactions energy: -949.169 where: short stacking energy: -400.086 Base-Backbone interact. energy: 3.704 local terms energy: -410.555559 where: bonds (distance) C4'-P energy: -86.742 bonds (distance) P-C4' energy: -92.606 flat angles C4'-P-C4' energy: -92.985 flat angles P-C4'-P energy: -53.107 tors. eta vs tors. theta energy: -85.116 Dist. restrs. and SS energy: 28.336 (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: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1261.564705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.564705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.224542 (E_RNA) where: Base-Base interactions energy: -857.514 where: short stacking energy: -380.293 Base-Backbone interact. energy: 1.189 local terms energy: -428.899583 where: bonds (distance) C4'-P energy: -100.334 bonds (distance) P-C4' energy: -93.855 flat angles C4'-P-C4' energy: -85.409 flat angles P-C4'-P energy: -64.331 tors. eta vs tors. theta energy: -84.971 Dist. restrs. and SS energy: 23.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1931.051317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.051317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.210010 (E_RNA) where: Base-Base interactions energy: -1388.790 where: short stacking energy: -597.700 Base-Backbone interact. energy: -2.137 local terms energy: -554.283559 where: bonds (distance) C4'-P energy: -103.989 bonds (distance) P-C4' energy: -110.503 flat angles C4'-P-C4' energy: -122.039 flat angles P-C4'-P energy: -74.155 tors. eta vs tors. theta energy: -143.597 Dist. restrs. and SS energy: 14.159 (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: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1870.963528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.963528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.256939 (E_RNA) where: Base-Base interactions energy: -1309.968 where: short stacking energy: -570.860 Base-Backbone interact. energy: -1.067 local terms energy: -574.222204 where: bonds (distance) C4'-P energy: -107.806 bonds (distance) P-C4' energy: -110.914 flat angles C4'-P-C4' energy: -124.869 flat angles P-C4'-P energy: -82.156 tors. eta vs tors. theta energy: -148.477 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: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1798.252310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.252310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.151013 (E_RNA) where: Base-Base interactions energy: -1255.277 where: short stacking energy: -542.950 Base-Backbone interact. energy: -2.935 local terms energy: -547.938470 where: bonds (distance) C4'-P energy: -91.530 bonds (distance) P-C4' energy: -114.150 flat angles C4'-P-C4' energy: -124.257 flat angles P-C4'-P energy: -78.416 tors. eta vs tors. theta energy: -139.584 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1638.293076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.293076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.501948 (E_RNA) where: Base-Base interactions energy: -1153.613 where: short stacking energy: -477.927 Base-Backbone interact. energy: -2.291 local terms energy: -499.598168 where: bonds (distance) C4'-P energy: -104.042 bonds (distance) P-C4' energy: -107.805 flat angles C4'-P-C4' energy: -103.553 flat angles P-C4'-P energy: -78.371 tors. eta vs tors. theta energy: -105.827 Dist. restrs. and SS energy: 17.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1606.171194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.171194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.955421 (E_RNA) where: Base-Base interactions energy: -1139.335 where: short stacking energy: -476.196 Base-Backbone interact. energy: 0.529 local terms energy: -482.149703 where: bonds (distance) C4'-P energy: -83.194 bonds (distance) P-C4' energy: -96.923 flat angles C4'-P-C4' energy: -112.562 flat angles P-C4'-P energy: -74.851 tors. eta vs tors. theta energy: -114.620 Dist. restrs. and SS energy: 14.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1534.492795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.492795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.660215 (E_RNA) where: Base-Base interactions energy: -1086.478 where: short stacking energy: -475.303 Base-Backbone interact. energy: -2.593 local terms energy: -468.588827 where: bonds (distance) C4'-P energy: -78.756 bonds (distance) P-C4' energy: -91.737 flat angles C4'-P-C4' energy: -99.754 flat angles P-C4'-P energy: -71.858 tors. eta vs tors. theta energy: -126.484 Dist. restrs. and SS energy: 23.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1558.791103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.791103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.420392 (E_RNA) where: Base-Base interactions energy: -1120.346 where: short stacking energy: -472.024 Base-Backbone interact. energy: -1.294 local terms energy: -463.780888 where: bonds (distance) C4'-P energy: -104.842 bonds (distance) P-C4' energy: -105.996 flat angles C4'-P-C4' energy: -92.703 flat angles P-C4'-P energy: -51.160 tors. eta vs tors. theta energy: -109.079 Dist. restrs. and SS energy: 26.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1327.299756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.299756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.079472 (E_RNA) where: Base-Base interactions energy: -935.869 where: short stacking energy: -419.822 Base-Backbone interact. energy: -0.648 local terms energy: -430.561781 where: bonds (distance) C4'-P energy: -98.728 bonds (distance) P-C4' energy: -93.864 flat angles C4'-P-C4' energy: -94.915 flat angles P-C4'-P energy: -43.569 tors. eta vs tors. theta energy: -99.485 Dist. restrs. and SS energy: 39.780 (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: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1327.191617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.191617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.801245 (E_RNA) where: Base-Base interactions energy: -941.388 where: short stacking energy: -367.682 Base-Backbone interact. energy: 5.889 local terms energy: -416.302381 where: bonds (distance) C4'-P energy: -83.796 bonds (distance) P-C4' energy: -90.469 flat angles C4'-P-C4' energy: -90.445 flat angles P-C4'-P energy: -66.366 tors. eta vs tors. theta energy: -85.227 Dist. restrs. and SS energy: 24.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1272.922249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.922249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.787852 (E_RNA) where: Base-Base interactions energy: -905.800 where: short stacking energy: -380.666 Base-Backbone interact. energy: -1.211 local terms energy: -386.776423 where: bonds (distance) C4'-P energy: -83.426 bonds (distance) P-C4' energy: -77.839 flat angles C4'-P-C4' energy: -89.997 flat angles P-C4'-P energy: -59.877 tors. eta vs tors. theta energy: -75.639 Dist. restrs. and SS energy: 20.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1921.063666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.063666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.362655 (E_RNA) where: Base-Base interactions energy: -1363.806 where: short stacking energy: -573.740 Base-Backbone interact. energy: 0.407 local terms energy: -574.962682 where: bonds (distance) C4'-P energy: -111.032 bonds (distance) P-C4' energy: -118.450 flat angles C4'-P-C4' energy: -129.363 flat angles P-C4'-P energy: -80.820 tors. eta vs tors. theta energy: -135.298 Dist. restrs. and SS energy: 17.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1877.754244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.754244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.334694 (E_RNA) where: Base-Base interactions energy: -1333.340 where: short stacking energy: -603.368 Base-Backbone interact. energy: -2.884 local terms energy: -556.111171 where: bonds (distance) C4'-P energy: -96.693 bonds (distance) P-C4' energy: -106.474 flat angles C4'-P-C4' energy: -120.965 flat angles P-C4'-P energy: -75.417 tors. eta vs tors. theta energy: -156.563 Dist. restrs. and SS energy: 14.580 (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: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1847.354540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.354540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.722708 (E_RNA) where: Base-Base interactions energy: -1290.608 where: short stacking energy: -585.831 Base-Backbone interact. energy: -1.635 local terms energy: -562.479330 where: bonds (distance) C4'-P energy: -99.738 bonds (distance) P-C4' energy: -109.867 flat angles C4'-P-C4' energy: -114.616 flat angles P-C4'-P energy: -87.466 tors. eta vs tors. theta energy: -150.793 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1674.593625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.593625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.278019 (E_RNA) where: Base-Base interactions energy: -1222.236 where: short stacking energy: -508.546 Base-Backbone interact. energy: -1.107 local terms energy: -466.935633 where: bonds (distance) C4'-P energy: -94.402 bonds (distance) P-C4' energy: -93.863 flat angles C4'-P-C4' energy: -104.646 flat angles P-C4'-P energy: -62.350 tors. eta vs tors. theta energy: -111.675 Dist. restrs. and SS energy: 15.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1587.681141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.681141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.902844 (E_RNA) where: Base-Base interactions energy: -1109.305 where: short stacking energy: -469.896 Base-Backbone interact. energy: -0.663 local terms energy: -500.934705 where: bonds (distance) C4'-P energy: -105.850 bonds (distance) P-C4' energy: -104.143 flat angles C4'-P-C4' energy: -107.925 flat angles P-C4'-P energy: -79.420 tors. eta vs tors. theta energy: -103.597 Dist. restrs. and SS energy: 23.222 (S_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: -1609.915867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.915867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.263619 (E_RNA) where: Base-Base interactions energy: -1152.186 where: short stacking energy: -524.281 Base-Backbone interact. energy: -0.963 local terms energy: -476.115221 where: bonds (distance) C4'-P energy: -85.031 bonds (distance) P-C4' energy: -89.477 flat angles C4'-P-C4' energy: -108.000 flat angles P-C4'-P energy: -71.141 tors. eta vs tors. theta energy: -122.467 Dist. restrs. and SS energy: 19.348 (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: 15 Temperature: 1.200000 Total energy: -1504.887318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.887318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.213569 (E_RNA) where: Base-Base interactions energy: -1022.126 where: short stacking energy: -444.797 Base-Backbone interact. energy: -0.596 local terms energy: -499.491754 where: bonds (distance) C4'-P energy: -94.437 bonds (distance) P-C4' energy: -121.959 flat angles C4'-P-C4' energy: -104.189 flat angles P-C4'-P energy: -63.435 tors. eta vs tors. theta energy: -115.471 Dist. restrs. and SS energy: 17.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1391.695803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.695803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.797503 (E_RNA) where: Base-Base interactions energy: -994.456 where: short stacking energy: -425.298 Base-Backbone interact. energy: 3.988 local terms energy: -423.329289 where: bonds (distance) C4'-P energy: -93.319 bonds (distance) P-C4' energy: -78.273 flat angles C4'-P-C4' energy: -102.757 flat angles P-C4'-P energy: -60.036 tors. eta vs tors. theta energy: -88.943 Dist. restrs. and SS energy: 22.102 (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: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1255.282906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.282906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.034840 (E_RNA) where: Base-Base interactions energy: -900.010 where: short stacking energy: -405.041 Base-Backbone interact. energy: -2.104 local terms energy: -392.920809 where: bonds (distance) C4'-P energy: -80.020 bonds (distance) P-C4' energy: -70.350 flat angles C4'-P-C4' energy: -107.625 flat angles P-C4'-P energy: -53.952 tors. eta vs tors. theta energy: -80.975 Dist. restrs. and SS energy: 39.752 (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: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1306.812308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.812308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.605781 (E_RNA) where: Base-Base interactions energy: -904.047 where: short stacking energy: -394.367 Base-Backbone interact. energy: -1.416 local terms energy: -419.142447 where: bonds (distance) C4'-P energy: -95.476 bonds (distance) P-C4' energy: -86.142 flat angles C4'-P-C4' energy: -92.583 flat angles P-C4'-P energy: -59.221 tors. eta vs tors. theta energy: -85.721 Dist. restrs. and SS energy: 17.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1921.155704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.155704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.458141 (E_RNA) where: Base-Base interactions energy: -1338.697 where: short stacking energy: -584.452 Base-Backbone interact. energy: -2.728 local terms energy: -596.033096 where: bonds (distance) C4'-P energy: -119.045 bonds (distance) P-C4' energy: -108.214 flat angles C4'-P-C4' energy: -123.598 flat angles P-C4'-P energy: -97.915 tors. eta vs tors. theta energy: -147.262 Dist. restrs. and SS energy: 16.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1869.669667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.669667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.142904 (E_RNA) where: Base-Base interactions energy: -1317.410 where: short stacking energy: -548.379 Base-Backbone interact. energy: -2.768 local terms energy: -558.964362 where: bonds (distance) C4'-P energy: -99.302 bonds (distance) P-C4' energy: -107.998 flat angles C4'-P-C4' energy: -124.585 flat angles P-C4'-P energy: -91.313 tors. eta vs tors. theta energy: -135.766 Dist. restrs. and SS energy: 9.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1866.480196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.480196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.582480 (E_RNA) where: Base-Base interactions energy: -1337.557 where: short stacking energy: -561.944 Base-Backbone interact. energy: -1.157 local terms energy: -535.868428 where: bonds (distance) C4'-P energy: -101.134 bonds (distance) P-C4' energy: -98.020 flat angles C4'-P-C4' energy: -105.451 flat angles P-C4'-P energy: -87.881 tors. eta vs tors. theta energy: -143.383 Dist. restrs. and SS energy: 8.102 (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: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1623.488159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.488159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.395191 (E_RNA) where: Base-Base interactions energy: -1126.405 where: short stacking energy: -515.156 Base-Backbone interact. energy: -1.788 local terms energy: -517.202800 where: bonds (distance) C4'-P energy: -102.743 bonds (distance) P-C4' energy: -106.880 flat angles C4'-P-C4' energy: -114.713 flat angles P-C4'-P energy: -79.574 tors. eta vs tors. theta energy: -113.292 Dist. restrs. and SS energy: 21.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1689.250523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.250523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.327484 (E_RNA) where: Base-Base interactions energy: -1223.088 where: short stacking energy: -516.051 Base-Backbone interact. energy: -2.369 local terms energy: -481.870835 where: bonds (distance) C4'-P energy: -92.161 bonds (distance) P-C4' energy: -98.552 flat angles C4'-P-C4' energy: -105.595 flat angles P-C4'-P energy: -59.123 tors. eta vs tors. theta energy: -126.440 Dist. restrs. and SS energy: 18.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1594.719388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.719388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.714047 (E_RNA) where: Base-Base interactions energy: -1136.760 where: short stacking energy: -493.972 Base-Backbone interact. energy: -0.771 local terms energy: -477.183263 where: bonds (distance) C4'-P energy: -93.336 bonds (distance) P-C4' energy: -110.804 flat angles C4'-P-C4' energy: -101.998 flat angles P-C4'-P energy: -64.195 tors. eta vs tors. theta energy: -106.851 Dist. restrs. and SS energy: 19.995 (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: 16 Temperature: 1.200000 Total energy: -1503.055665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.055665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.565618 (E_RNA) where: Base-Base interactions energy: -1038.976 where: short stacking energy: -479.036 Base-Backbone interact. energy: -2.665 local terms energy: -477.925362 where: bonds (distance) C4'-P energy: -102.926 bonds (distance) P-C4' energy: -100.133 flat angles C4'-P-C4' energy: -111.367 flat angles P-C4'-P energy: -47.537 tors. eta vs tors. theta energy: -115.962 Dist. restrs. and SS energy: 16.510 (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: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1419.027796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.027796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.687890 (E_RNA) where: Base-Base interactions energy: -1017.018 where: short stacking energy: -422.213 Base-Backbone interact. energy: -1.521 local terms energy: -420.149040 where: bonds (distance) C4'-P energy: -88.371 bonds (distance) P-C4' energy: -89.005 flat angles C4'-P-C4' energy: -92.283 flat angles P-C4'-P energy: -59.155 tors. eta vs tors. theta energy: -91.335 Dist. restrs. and SS energy: 19.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1356.361265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.361265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.574054 (E_RNA) where: Base-Base interactions energy: -938.631 where: short stacking energy: -394.527 Base-Backbone interact. energy: 4.025 local terms energy: -444.968009 where: bonds (distance) C4'-P energy: -96.803 bonds (distance) P-C4' energy: -90.324 flat angles C4'-P-C4' energy: -97.554 flat angles P-C4'-P energy: -65.832 tors. eta vs tors. theta energy: -94.454 Dist. restrs. and SS energy: 23.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1223.510404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.510404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.091344 (E_RNA) where: Base-Base interactions energy: -848.220 where: short stacking energy: -390.646 Base-Backbone interact. energy: -1.531 local terms energy: -414.340420 where: bonds (distance) C4'-P energy: -81.251 bonds (distance) P-C4' energy: -104.130 flat angles C4'-P-C4' energy: -89.800 flat angles P-C4'-P energy: -49.858 tors. eta vs tors. theta energy: -89.302 Dist. restrs. and SS energy: 40.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1946.931568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.931568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.470689 (E_RNA) where: Base-Base interactions energy: -1349.972 where: short stacking energy: -592.225 Base-Backbone interact. energy: -0.887 local terms energy: -608.611056 where: bonds (distance) C4'-P energy: -116.650 bonds (distance) P-C4' energy: -109.808 flat angles C4'-P-C4' energy: -130.755 flat angles P-C4'-P energy: -92.543 tors. eta vs tors. theta energy: -158.856 Dist. restrs. and SS energy: 12.539 (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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1899.496257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.496257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.497470 (E_RNA) where: Base-Base interactions energy: -1353.855 where: short stacking energy: -581.887 Base-Backbone interact. energy: -2.086 local terms energy: -551.555719 where: bonds (distance) C4'-P energy: -116.012 bonds (distance) P-C4' energy: -105.395 flat angles C4'-P-C4' energy: -118.683 flat angles P-C4'-P energy: -73.399 tors. eta vs tors. theta energy: -138.066 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1834.953343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.953343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.540445 (E_RNA) where: Base-Base interactions energy: -1307.155 where: short stacking energy: -553.168 Base-Backbone interact. energy: -0.263 local terms energy: -539.123001 where: bonds (distance) C4'-P energy: -102.395 bonds (distance) P-C4' energy: -107.574 flat angles C4'-P-C4' energy: -125.855 flat angles P-C4'-P energy: -71.731 tors. eta vs tors. theta energy: -131.568 Dist. restrs. and SS energy: 11.587 (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: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1751.349265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.349265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.204286 (E_RNA) where: Base-Base interactions energy: -1264.086 where: short stacking energy: -525.498 Base-Backbone interact. energy: 2.149 local terms energy: -506.267129 where: bonds (distance) C4'-P energy: -90.010 bonds (distance) P-C4' energy: -112.119 flat angles C4'-P-C4' energy: -111.349 flat angles P-C4'-P energy: -78.159 tors. eta vs tors. theta energy: -114.629 Dist. restrs. and SS energy: 16.855 (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: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1575.076345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.076345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.993599 (E_RNA) where: Base-Base interactions energy: -1126.067 where: short stacking energy: -499.543 Base-Backbone interact. energy: -1.350 local terms energy: -472.576435 where: bonds (distance) C4'-P energy: -89.449 bonds (distance) P-C4' energy: -95.962 flat angles C4'-P-C4' energy: -109.776 flat angles P-C4'-P energy: -72.608 tors. eta vs tors. theta energy: -104.781 Dist. restrs. and SS energy: 24.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1635.331095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.331095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.607171 (E_RNA) where: Base-Base interactions energy: -1148.597 where: short stacking energy: -475.664 Base-Backbone interact. energy: 1.830 local terms energy: -504.839557 where: bonds (distance) C4'-P energy: -96.230 bonds (distance) P-C4' energy: -99.189 flat angles C4'-P-C4' energy: -106.970 flat angles P-C4'-P energy: -78.128 tors. eta vs tors. theta energy: -124.323 Dist. restrs. and SS energy: 16.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1457.050744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.050744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.294823 (E_RNA) where: Base-Base interactions energy: -1020.662 where: short stacking energy: -455.174 Base-Backbone interact. energy: -2.877 local terms energy: -454.756200 where: bonds (distance) C4'-P energy: -86.977 bonds (distance) P-C4' energy: -99.211 flat angles C4'-P-C4' energy: -91.072 flat angles P-C4'-P energy: -67.302 tors. eta vs tors. theta energy: -110.195 Dist. restrs. and SS energy: 21.244 (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: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1416.151296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.151296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.235072 (E_RNA) where: Base-Base interactions energy: -996.748 where: short stacking energy: -422.536 Base-Backbone interact. energy: 0.396 local terms energy: -431.882551 where: bonds (distance) C4'-P energy: -87.368 bonds (distance) P-C4' energy: -88.209 flat angles C4'-P-C4' energy: -107.042 flat angles P-C4'-P energy: -60.387 tors. eta vs tors. theta energy: -88.876 Dist. restrs. and SS energy: 12.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1341.788347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.788347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.451066 (E_RNA) where: Base-Base interactions energy: -941.798 where: short stacking energy: -408.147 Base-Backbone interact. energy: 1.300 local terms energy: -417.953671 where: bonds (distance) C4'-P energy: -81.793 bonds (distance) P-C4' energy: -91.334 flat angles C4'-P-C4' energy: -102.947 flat angles P-C4'-P energy: -47.025 tors. eta vs tors. theta energy: -94.854 Dist. restrs. and SS energy: 16.663 (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: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1210.789127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.789127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.308490 (E_RNA) where: Base-Base interactions energy: -853.423 where: short stacking energy: -360.172 Base-Backbone interact. energy: 3.334 local terms energy: -395.219566 where: bonds (distance) C4'-P energy: -85.900 bonds (distance) P-C4' energy: -95.704 flat angles C4'-P-C4' energy: -78.854 flat angles P-C4'-P energy: -49.369 tors. eta vs tors. theta energy: -85.392 Dist. restrs. and SS energy: 34.519 (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: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1935.833356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.833356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.560306 (E_RNA) where: Base-Base interactions energy: -1358.635 where: short stacking energy: -588.668 Base-Backbone interact. energy: -3.192 local terms energy: -591.733311 where: bonds (distance) C4'-P energy: -115.313 bonds (distance) P-C4' energy: -109.769 flat angles C4'-P-C4' energy: -124.889 flat angles P-C4'-P energy: -84.227 tors. eta vs tors. theta energy: -157.536 Dist. restrs. and SS energy: 17.727 (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: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1929.971153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.971153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.486866 (E_RNA) where: Base-Base interactions energy: -1390.024 where: short stacking energy: -605.846 Base-Backbone interact. energy: -1.821 local terms energy: -546.642498 where: bonds (distance) C4'-P energy: -94.781 bonds (distance) P-C4' energy: -108.512 flat angles C4'-P-C4' energy: -123.626 flat angles P-C4'-P energy: -83.231 tors. eta vs tors. theta energy: -136.494 Dist. restrs. and SS energy: 8.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1816.638742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.638742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.877239 (E_RNA) where: Base-Base interactions energy: -1288.062 where: short stacking energy: -555.350 Base-Backbone interact. energy: 0.561 local terms energy: -541.376300 where: bonds (distance) C4'-P energy: -109.840 bonds (distance) P-C4' energy: -108.566 flat angles C4'-P-C4' energy: -110.354 flat angles P-C4'-P energy: -71.875 tors. eta vs tors. theta energy: -140.741 Dist. restrs. and SS energy: 12.238 (S_DIST_RNA) chem. 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: -1740.285075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.285075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.036982 (E_RNA) where: Base-Base interactions energy: -1268.113 where: short stacking energy: -550.564 Base-Backbone interact. energy: -1.603 local terms energy: -486.321184 where: bonds (distance) C4'-P energy: -91.987 bonds (distance) P-C4' energy: -90.889 flat angles C4'-P-C4' energy: -107.464 flat angles P-C4'-P energy: -66.322 tors. eta vs tors. theta energy: -129.659 Dist. restrs. and SS energy: 15.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1676.981650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.981650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.369779 (E_RNA) where: Base-Base interactions energy: -1182.066 where: short stacking energy: -483.554 Base-Backbone interact. energy: -2.164 local terms energy: -509.139306 where: bonds (distance) C4'-P energy: -99.641 bonds (distance) P-C4' energy: -115.332 flat angles C4'-P-C4' energy: -98.078 flat angles P-C4'-P energy: -81.919 tors. eta vs tors. theta energy: -114.169 Dist. restrs. and SS energy: 16.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1540.872628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.872628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.573683 (E_RNA) where: Base-Base interactions energy: -1111.997 where: short stacking energy: -471.524 Base-Backbone interact. energy: -2.873 local terms energy: -450.704185 where: bonds (distance) C4'-P energy: -69.238 bonds (distance) P-C4' energy: -99.395 flat angles C4'-P-C4' energy: -118.712 flat angles P-C4'-P energy: -60.141 tors. eta vs tors. theta energy: -103.219 Dist. restrs. and SS energy: 24.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1468.957086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.957086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.996414 (E_RNA) where: Base-Base interactions energy: -1032.247 where: short stacking energy: -433.041 Base-Backbone interact. energy: -5.071 local terms energy: -448.678844 where: bonds (distance) C4'-P energy: -89.052 bonds (distance) P-C4' energy: -86.424 flat angles C4'-P-C4' energy: -91.836 flat angles P-C4'-P energy: -73.255 tors. eta vs tors. theta energy: -108.112 Dist. restrs. and SS energy: 17.039 (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: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1460.564490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.564490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.870576 (E_RNA) where: Base-Base interactions energy: -1039.209 where: short stacking energy: -440.304 Base-Backbone interact. energy: 2.777 local terms energy: -437.438409 where: bonds (distance) C4'-P energy: -81.313 bonds (distance) P-C4' energy: -90.825 flat angles C4'-P-C4' energy: -104.598 flat angles P-C4'-P energy: -65.391 tors. eta vs tors. theta energy: -95.311 Dist. restrs. and SS energy: 13.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1372.997385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.997385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.167987 (E_RNA) where: Base-Base interactions energy: -990.906 where: short stacking energy: -427.432 Base-Backbone interact. energy: -2.429 local terms energy: -392.833317 where: bonds (distance) C4'-P energy: -72.056 bonds (distance) P-C4' energy: -80.414 flat angles C4'-P-C4' energy: -88.740 flat angles P-C4'-P energy: -63.228 tors. eta vs tors. theta energy: -88.396 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: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1275.213966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.213966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.374962 (E_RNA) where: Base-Base interactions energy: -925.455 where: short stacking energy: -385.382 Base-Backbone interact. energy: -1.323 local terms energy: -389.596645 where: bonds (distance) C4'-P energy: -91.966 bonds (distance) P-C4' energy: -75.303 flat angles C4'-P-C4' energy: -91.527 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -92.075 Dist. restrs. and SS energy: 41.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1918.005985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.005985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.261062 (E_RNA) where: Base-Base interactions energy: -1361.437 where: short stacking energy: -584.364 Base-Backbone interact. energy: -2.055 local terms energy: -568.768803 where: bonds (distance) C4'-P energy: -110.089 bonds (distance) P-C4' energy: -104.211 flat angles C4'-P-C4' energy: -126.963 flat angles P-C4'-P energy: -88.031 tors. eta vs tors. theta energy: -139.475 Dist. restrs. and SS energy: 14.255 (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: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1944.519026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.519026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.094156 (E_RNA) where: Base-Base interactions energy: -1386.141 where: short stacking energy: -581.519 Base-Backbone interact. energy: -0.255 local terms energy: -566.698153 where: bonds (distance) C4'-P energy: -123.421 bonds (distance) P-C4' energy: -108.251 flat angles C4'-P-C4' energy: -113.875 flat angles P-C4'-P energy: -81.305 tors. eta vs tors. theta energy: -139.845 Dist. restrs. and SS energy: 8.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1830.770048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.770048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.642869 (E_RNA) where: Base-Base interactions energy: -1293.263 where: short stacking energy: -555.662 Base-Backbone interact. energy: -2.253 local terms energy: -552.126729 where: bonds (distance) C4'-P energy: -107.474 bonds (distance) P-C4' energy: -111.281 flat angles C4'-P-C4' energy: -121.056 flat angles P-C4'-P energy: -79.748 tors. eta vs tors. theta energy: -132.568 Dist. restrs. and SS energy: 16.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1786.603796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.603796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.247953 (E_RNA) where: Base-Base interactions energy: -1272.348 where: short stacking energy: -531.943 Base-Backbone interact. energy: -2.063 local terms energy: -522.836938 where: bonds (distance) C4'-P energy: -103.356 bonds (distance) P-C4' energy: -104.270 flat angles C4'-P-C4' energy: -119.419 flat angles P-C4'-P energy: -59.826 tors. eta vs tors. theta energy: -135.965 Dist. restrs. and SS energy: 10.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1651.904706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.904706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.670635 (E_RNA) where: Base-Base interactions energy: -1173.154 where: short stacking energy: -515.070 Base-Backbone interact. energy: 2.950 local terms energy: -496.466418 where: bonds (distance) C4'-P energy: -98.188 bonds (distance) P-C4' energy: -103.355 flat angles C4'-P-C4' energy: -104.115 flat angles P-C4'-P energy: -75.404 tors. eta vs tors. theta energy: -115.404 Dist. restrs. and SS energy: 14.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1645.410305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.410305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.546534 (E_RNA) where: Base-Base interactions energy: -1169.743 where: short stacking energy: -489.890 Base-Backbone interact. energy: -2.038 local terms energy: -493.765446 where: bonds (distance) C4'-P energy: -94.690 bonds (distance) P-C4' energy: -109.930 flat angles C4'-P-C4' energy: -100.958 flat angles P-C4'-P energy: -63.120 tors. eta vs tors. theta energy: -125.068 Dist. restrs. and SS energy: 20.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1535.378780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.378780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.758462 (E_RNA) where: Base-Base interactions energy: -1084.809 where: short stacking energy: -476.699 Base-Backbone interact. energy: -0.865 local terms energy: -473.083877 where: bonds (distance) C4'-P energy: -92.575 bonds (distance) P-C4' energy: -104.208 flat angles C4'-P-C4' energy: -102.147 flat angles P-C4'-P energy: -50.370 tors. eta vs tors. theta energy: -123.783 Dist. restrs. and SS energy: 23.380 (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: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1468.895448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.895448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.557695 (E_RNA) where: Base-Base interactions energy: -1050.324 where: short stacking energy: -434.479 Base-Backbone interact. energy: -1.216 local terms energy: -432.017479 where: bonds (distance) C4'-P energy: -94.042 bonds (distance) P-C4' energy: -96.641 flat angles C4'-P-C4' energy: -101.593 flat angles P-C4'-P energy: -48.234 tors. eta vs tors. theta energy: -91.508 Dist. restrs. and SS energy: 14.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1359.186948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.186948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.522161 (E_RNA) where: Base-Base interactions energy: -948.957 where: short stacking energy: -406.366 Base-Backbone interact. energy: -1.555 local terms energy: -424.009639 where: bonds (distance) C4'-P energy: -88.311 bonds (distance) P-C4' energy: -94.196 flat angles C4'-P-C4' energy: -105.305 flat angles P-C4'-P energy: -49.317 tors. eta vs tors. theta energy: -86.880 Dist. restrs. and SS energy: 15.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1294.831679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.831679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.173997 (E_RNA) where: Base-Base interactions energy: -913.091 where: short stacking energy: -365.418 Base-Backbone interact. energy: -0.431 local terms energy: -415.651196 where: bonds (distance) C4'-P energy: -83.736 bonds (distance) P-C4' energy: -93.292 flat angles C4'-P-C4' energy: -100.371 flat angles P-C4'-P energy: -61.905 tors. eta vs tors. theta energy: -76.347 Dist. restrs. and SS energy: 34.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1908.144116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.144116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.439484 (E_RNA) where: Base-Base interactions energy: -1350.685 where: short stacking energy: -565.040 Base-Backbone interact. energy: -2.646 local terms energy: -568.107725 where: bonds (distance) C4'-P energy: -110.277 bonds (distance) P-C4' energy: -110.602 flat angles C4'-P-C4' energy: -121.332 flat angles P-C4'-P energy: -76.687 tors. eta vs tors. theta energy: -149.209 Dist. restrs. and SS energy: 13.295 (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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1954.609111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.609111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.029743 (E_RNA) where: Base-Base interactions energy: -1375.508 where: short stacking energy: -604.009 Base-Backbone interact. energy: -2.571 local terms energy: -591.950860 where: bonds (distance) C4'-P energy: -118.173 bonds (distance) P-C4' energy: -109.311 flat angles C4'-P-C4' energy: -127.727 flat angles P-C4'-P energy: -79.580 tors. eta vs tors. theta energy: -157.161 Dist. restrs. and SS energy: 15.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1861.194920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.194920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.461706 (E_RNA) where: Base-Base interactions energy: -1327.727 where: short stacking energy: -542.272 Base-Backbone interact. energy: -5.916 local terms energy: -543.818744 where: bonds (distance) C4'-P energy: -112.530 bonds (distance) P-C4' energy: -102.502 flat angles C4'-P-C4' energy: -113.602 flat angles P-C4'-P energy: -77.772 tors. eta vs tors. theta energy: -137.413 Dist. restrs. and SS energy: 16.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1781.090144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.090144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.710042 (E_RNA) where: Base-Base interactions energy: -1303.329 where: short stacking energy: -539.605 Base-Backbone interact. energy: -1.777 local terms energy: -484.604320 where: bonds (distance) C4'-P energy: -91.456 bonds (distance) P-C4' energy: -89.048 flat angles C4'-P-C4' energy: -111.818 flat angles P-C4'-P energy: -63.672 tors. eta vs tors. theta energy: -128.610 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1705.486349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.486349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.494885 (E_RNA) where: Base-Base interactions energy: -1208.747 where: short stacking energy: -507.958 Base-Backbone interact. energy: -1.448 local terms energy: -505.300103 where: bonds (distance) C4'-P energy: -95.685 bonds (distance) P-C4' energy: -91.779 flat angles C4'-P-C4' energy: -119.182 flat angles P-C4'-P energy: -72.602 tors. eta vs tors. theta energy: -126.052 Dist. restrs. and SS energy: 10.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1594.160750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.160750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.487326 (E_RNA) where: Base-Base interactions energy: -1116.053 where: short stacking energy: -493.178 Base-Backbone interact. energy: -1.943 local terms energy: -488.491649 where: bonds (distance) C4'-P energy: -95.231 bonds (distance) P-C4' energy: -99.508 flat angles C4'-P-C4' energy: -116.314 flat angles P-C4'-P energy: -62.680 tors. eta vs tors. theta energy: -114.759 Dist. restrs. and SS energy: 12.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1561.942110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.942110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.777544 (E_RNA) where: Base-Base interactions energy: -1097.961 where: short stacking energy: -469.462 Base-Backbone interact. energy: 1.605 local terms energy: -476.421574 where: bonds (distance) C4'-P energy: -90.230 bonds (distance) P-C4' energy: -105.956 flat angles C4'-P-C4' energy: -108.900 flat angles P-C4'-P energy: -60.001 tors. eta vs tors. theta energy: -111.334 Dist. restrs. and SS energy: 10.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1468.521401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.521401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.666228 (E_RNA) where: Base-Base interactions energy: -1039.828 where: short stacking energy: -444.660 Base-Backbone interact. energy: -0.770 local terms energy: -452.067592 where: bonds (distance) C4'-P energy: -101.929 bonds (distance) P-C4' energy: -93.226 flat angles C4'-P-C4' energy: -94.719 flat angles P-C4'-P energy: -61.501 tors. eta vs tors. theta energy: -100.692 Dist. restrs. and SS energy: 24.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1357.333360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.333360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.389157 (E_RNA) where: Base-Base interactions energy: -991.829 where: short stacking energy: -409.427 Base-Backbone interact. energy: -1.654 local terms energy: -398.906009 where: bonds (distance) C4'-P energy: -77.891 bonds (distance) P-C4' energy: -89.857 flat angles C4'-P-C4' energy: -87.728 flat angles P-C4'-P energy: -54.316 tors. eta vs tors. theta energy: -89.114 Dist. restrs. and SS energy: 35.056 (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: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1353.620419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.620419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.780162 (E_RNA) where: Base-Base interactions energy: -938.057 where: short stacking energy: -386.362 Base-Backbone interact. energy: 0.392 local terms energy: -430.115177 where: bonds (distance) C4'-P energy: -69.733 bonds (distance) P-C4' energy: -84.804 flat angles C4'-P-C4' energy: -105.148 flat angles P-C4'-P energy: -76.467 tors. eta vs tors. theta energy: -93.962 Dist. restrs. and SS energy: 14.160 (S_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: 21 Temperature: 0.900000 Total energy: -1953.124107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.124107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.439825 (E_RNA) where: Base-Base interactions energy: -1371.599 where: short stacking energy: -562.158 Base-Backbone interact. energy: -3.913 local terms energy: -594.927727 where: bonds (distance) C4'-P energy: -105.793 bonds (distance) P-C4' energy: -119.745 flat angles C4'-P-C4' energy: -132.977 flat angles P-C4'-P energy: -83.092 tors. eta vs tors. theta energy: -153.320 Dist. restrs. and SS energy: 17.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1972.414429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.414429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.903530 (E_RNA) where: Base-Base interactions energy: -1392.054 where: short stacking energy: -593.635 Base-Backbone interact. energy: -3.363 local terms energy: -591.485878 where: bonds (distance) C4'-P energy: -111.512 bonds (distance) P-C4' energy: -123.839 flat angles C4'-P-C4' energy: -115.542 flat angles P-C4'-P energy: -83.494 tors. eta vs tors. theta energy: -157.098 Dist. restrs. and SS energy: 14.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1862.558475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.558475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.858776 (E_RNA) where: Base-Base interactions energy: -1343.621 where: short stacking energy: -566.960 Base-Backbone interact. energy: -3.729 local terms energy: -529.508164 where: bonds (distance) C4'-P energy: -93.566 bonds (distance) P-C4' energy: -121.419 flat angles C4'-P-C4' energy: -118.130 flat angles P-C4'-P energy: -66.045 tors. eta vs tors. theta energy: -130.348 Dist. restrs. and SS energy: 14.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1815.232169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.232169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.415602 (E_RNA) where: Base-Base interactions energy: -1274.667 where: short stacking energy: -542.878 Base-Backbone interact. energy: -0.847 local terms energy: -550.901829 where: bonds (distance) C4'-P energy: -118.439 bonds (distance) P-C4' energy: -111.603 flat angles C4'-P-C4' energy: -118.350 flat angles P-C4'-P energy: -76.065 tors. eta vs tors. theta energy: -126.445 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: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1718.978624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.978624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.375975 (E_RNA) where: Base-Base interactions energy: -1211.084 where: short stacking energy: -507.486 Base-Backbone interact. energy: -2.323 local terms energy: -513.968823 where: bonds (distance) C4'-P energy: -108.768 bonds (distance) P-C4' energy: -97.511 flat angles C4'-P-C4' energy: -107.213 flat angles P-C4'-P energy: -64.989 tors. eta vs tors. theta energy: -135.488 Dist. restrs. and SS energy: 8.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1586.315316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.315316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.343180 (E_RNA) where: Base-Base interactions energy: -1134.638 where: short stacking energy: -464.442 Base-Backbone interact. energy: -1.674 local terms energy: -459.031012 where: bonds (distance) C4'-P energy: -99.010 bonds (distance) P-C4' energy: -109.390 flat angles C4'-P-C4' energy: -99.089 flat angles P-C4'-P energy: -64.369 tors. eta vs tors. theta energy: -87.173 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1580.844538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.844538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.634197 (E_RNA) where: Base-Base interactions energy: -1120.669 where: short stacking energy: -487.064 Base-Backbone interact. energy: -1.982 local terms energy: -470.983219 where: bonds (distance) C4'-P energy: -87.762 bonds (distance) P-C4' energy: -93.202 flat angles C4'-P-C4' energy: -90.710 flat angles P-C4'-P energy: -77.447 tors. eta vs tors. theta energy: -121.863 Dist. restrs. and SS energy: 12.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1407.500113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.500113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.242388 (E_RNA) where: Base-Base interactions energy: -1008.784 where: short stacking energy: -403.188 Base-Backbone interact. energy: -1.712 local terms energy: -416.746201 where: bonds (distance) C4'-P energy: -64.527 bonds (distance) P-C4' energy: -99.381 flat angles C4'-P-C4' energy: -102.438 flat angles P-C4'-P energy: -55.581 tors. eta vs tors. theta energy: -94.819 Dist. restrs. and SS energy: 19.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1372.018806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.018806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.065672 (E_RNA) where: Base-Base interactions energy: -969.917 where: short stacking energy: -423.345 Base-Backbone interact. energy: 1.753 local terms energy: -432.901075 where: bonds (distance) C4'-P energy: -76.842 bonds (distance) P-C4' energy: -82.487 flat angles C4'-P-C4' energy: -113.080 flat angles P-C4'-P energy: -68.611 tors. eta vs tors. theta energy: -91.882 Dist. restrs. and SS energy: 29.047 (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: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1331.931214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.931214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.684601 (E_RNA) where: Base-Base interactions energy: -949.915 where: short stacking energy: -394.704 Base-Backbone interact. energy: -0.367 local terms energy: -400.402400 where: bonds (distance) C4'-P energy: -74.918 bonds (distance) P-C4' energy: -98.622 flat angles C4'-P-C4' energy: -87.470 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -95.939 Dist. restrs. and SS energy: 18.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2028.326408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.326408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.095213 (E_RNA) where: Base-Base interactions energy: -1451.428 where: short stacking energy: -627.373 Base-Backbone interact. energy: 0.404 local terms energy: -593.070536 where: bonds (distance) C4'-P energy: -106.233 bonds (distance) P-C4' energy: -119.151 flat angles C4'-P-C4' energy: -125.254 flat angles P-C4'-P energy: -79.978 tors. eta vs tors. theta energy: -162.455 Dist. restrs. and SS energy: 15.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1922.578765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.578765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.224216 (E_RNA) where: Base-Base interactions energy: -1349.759 where: short stacking energy: -559.295 Base-Backbone interact. energy: -5.662 local terms energy: -584.802384 where: bonds (distance) C4'-P energy: -103.858 bonds (distance) P-C4' energy: -118.302 flat angles C4'-P-C4' energy: -132.632 flat angles P-C4'-P energy: -81.588 tors. eta vs tors. theta energy: -148.422 Dist. restrs. and SS energy: 17.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1880.075020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.075020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.475817 (E_RNA) where: Base-Base interactions energy: -1345.709 where: short stacking energy: -552.951 Base-Backbone interact. energy: -4.558 local terms energy: -542.209297 where: bonds (distance) C4'-P energy: -106.868 bonds (distance) P-C4' energy: -106.126 flat angles C4'-P-C4' energy: -117.577 flat angles P-C4'-P energy: -72.668 tors. eta vs tors. theta energy: -138.970 Dist. restrs. and SS energy: 12.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1785.236484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.236484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.451032 (E_RNA) where: Base-Base interactions energy: -1264.389 where: short stacking energy: -551.129 Base-Backbone interact. energy: 9.559 local terms energy: -541.620751 where: bonds (distance) C4'-P energy: -111.889 bonds (distance) P-C4' energy: -101.810 flat angles C4'-P-C4' energy: -116.133 flat angles P-C4'-P energy: -74.741 tors. eta vs tors. theta energy: -137.048 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: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1684.487900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.487900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.641870 (E_RNA) where: Base-Base interactions energy: -1188.136 where: short stacking energy: -510.139 Base-Backbone interact. energy: -0.360 local terms energy: -514.146280 where: bonds (distance) C4'-P energy: -109.055 bonds (distance) P-C4' energy: -86.478 flat angles C4'-P-C4' energy: -114.520 flat angles P-C4'-P energy: -71.161 tors. eta vs tors. theta energy: -132.933 Dist. restrs. and SS energy: 18.154 (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: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1631.781281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.781281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.288424 (E_RNA) where: Base-Base interactions energy: -1175.711 where: short stacking energy: -484.836 Base-Backbone interact. energy: 0.106 local terms energy: -466.682796 where: bonds (distance) C4'-P energy: -99.001 bonds (distance) P-C4' energy: -82.542 flat angles C4'-P-C4' energy: -94.094 flat angles P-C4'-P energy: -78.979 tors. eta vs tors. theta energy: -112.068 Dist. restrs. and SS energy: 10.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1550.505097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.505097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.653746 (E_RNA) where: Base-Base interactions energy: -1090.563 where: short stacking energy: -475.725 Base-Backbone interact. energy: 3.153 local terms energy: -476.243299 where: bonds (distance) C4'-P energy: -103.126 bonds (distance) P-C4' energy: -91.584 flat angles C4'-P-C4' energy: -106.296 flat angles P-C4'-P energy: -64.579 tors. eta vs tors. theta energy: -110.658 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: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1428.999285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.999285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.274260 (E_RNA) where: Base-Base interactions energy: -1029.411 where: short stacking energy: -428.149 Base-Backbone interact. energy: -0.390 local terms energy: -419.473381 where: bonds (distance) C4'-P energy: -103.189 bonds (distance) P-C4' energy: -81.967 flat angles C4'-P-C4' energy: -98.588 flat angles P-C4'-P energy: -48.366 tors. eta vs tors. theta energy: -87.363 Dist. restrs. and SS energy: 20.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1397.231279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.231279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.510562 (E_RNA) where: Base-Base interactions energy: -1002.479 where: short stacking energy: -443.431 Base-Backbone interact. energy: 0.927 local terms energy: -424.958848 where: bonds (distance) C4'-P energy: -90.792 bonds (distance) P-C4' energy: -79.418 flat angles C4'-P-C4' energy: -88.239 flat angles P-C4'-P energy: -57.689 tors. eta vs tors. theta energy: -108.822 Dist. restrs. and SS energy: 29.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1316.791242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.791242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.863975 (E_RNA) where: Base-Base interactions energy: -918.999 where: short stacking energy: -408.978 Base-Backbone interact. energy: -0.030 local terms energy: -430.834717 where: bonds (distance) C4'-P energy: -101.266 bonds (distance) P-C4' energy: -87.427 flat angles C4'-P-C4' energy: -92.844 flat angles P-C4'-P energy: -65.330 tors. eta vs tors. theta energy: -83.968 Dist. restrs. and SS energy: 33.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2016.728576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.728576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.138102 (E_RNA) where: Base-Base interactions energy: -1418.607 where: short stacking energy: -612.728 Base-Backbone interact. energy: -1.682 local terms energy: -609.848778 where: bonds (distance) C4'-P energy: -111.602 bonds (distance) P-C4' energy: -126.691 flat angles C4'-P-C4' energy: -125.655 flat angles P-C4'-P energy: -88.369 tors. eta vs tors. theta energy: -157.532 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: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1941.023037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.023037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.037204 (E_RNA) where: Base-Base interactions energy: -1386.882 where: short stacking energy: -587.241 Base-Backbone interact. energy: -3.551 local terms energy: -572.603729 where: bonds (distance) C4'-P energy: -103.335 bonds (distance) P-C4' energy: -112.528 flat angles C4'-P-C4' energy: -132.789 flat angles P-C4'-P energy: -69.165 tors. eta vs tors. theta energy: -154.786 Dist. restrs. and SS energy: 22.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1859.852328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.852328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.682531 (E_RNA) where: Base-Base interactions energy: -1330.935 where: short stacking energy: -534.297 Base-Backbone interact. energy: -1.937 local terms energy: -537.810785 where: bonds (distance) C4'-P energy: -113.189 bonds (distance) P-C4' energy: -110.783 flat angles C4'-P-C4' energy: -114.610 flat angles P-C4'-P energy: -76.083 tors. eta vs tors. theta energy: -123.146 Dist. restrs. and SS energy: 10.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1784.876243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.876243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.883527 (E_RNA) where: Base-Base interactions energy: -1271.432 where: short stacking energy: -556.821 Base-Backbone interact. energy: -1.015 local terms energy: -523.436458 where: bonds (distance) C4'-P energy: -85.392 bonds (distance) P-C4' energy: -103.292 flat angles C4'-P-C4' energy: -111.288 flat angles P-C4'-P energy: -77.381 tors. eta vs tors. theta energy: -146.084 Dist. restrs. and SS energy: 11.007 (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: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1718.280205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.280205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.423939 (E_RNA) where: Base-Base interactions energy: -1203.832 where: short stacking energy: -535.478 Base-Backbone interact. energy: -3.783 local terms energy: -526.808434 where: bonds (distance) C4'-P energy: -108.415 bonds (distance) P-C4' energy: -95.965 flat angles C4'-P-C4' energy: -106.305 flat angles P-C4'-P energy: -77.438 tors. eta vs tors. theta energy: -138.686 Dist. restrs. and SS energy: 16.144 (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: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1598.809786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.809786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.086125 (E_RNA) where: Base-Base interactions energy: -1152.993 where: short stacking energy: -478.697 Base-Backbone interact. energy: -0.944 local terms energy: -462.148517 where: bonds (distance) C4'-P energy: -90.934 bonds (distance) P-C4' energy: -112.505 flat angles C4'-P-C4' energy: -95.287 flat angles P-C4'-P energy: -62.578 tors. eta vs tors. theta energy: -100.844 Dist. restrs. and SS energy: 17.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1540.718104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.718104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.677375 (E_RNA) where: Base-Base interactions energy: -1083.014 where: short stacking energy: -456.931 Base-Backbone interact. energy: -0.254 local terms energy: -470.409015 where: bonds (distance) C4'-P energy: -83.561 bonds (distance) P-C4' energy: -101.629 flat angles C4'-P-C4' energy: -112.979 flat angles P-C4'-P energy: -73.460 tors. eta vs tors. theta energy: -98.780 Dist. restrs. and SS energy: 12.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1451.856314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.856314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.602013 (E_RNA) where: Base-Base interactions energy: -1032.248 where: short stacking energy: -439.051 Base-Backbone interact. energy: -1.659 local terms energy: -443.694810 where: bonds (distance) C4'-P energy: -84.914 bonds (distance) P-C4' energy: -101.448 flat angles C4'-P-C4' energy: -110.481 flat angles P-C4'-P energy: -45.181 tors. eta vs tors. theta energy: -101.671 Dist. restrs. and SS energy: 25.746 (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: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1422.109797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.109797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.237474 (E_RNA) where: Base-Base interactions energy: -1000.326 where: short stacking energy: -441.028 Base-Backbone interact. energy: -3.517 local terms energy: -438.395188 where: bonds (distance) C4'-P energy: -81.522 bonds (distance) P-C4' energy: -91.586 flat angles C4'-P-C4' energy: -101.557 flat angles P-C4'-P energy: -51.499 tors. eta vs tors. theta energy: -112.231 Dist. restrs. and SS energy: 20.128 (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: 23 Temperature: 1.350000 Total energy: -1331.146991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.146991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.559854 (E_RNA) where: Base-Base interactions energy: -946.914 where: short stacking energy: -404.797 Base-Backbone interact. energy: 4.183 local terms energy: -406.828747 where: bonds (distance) C4'-P energy: -84.605 bonds (distance) P-C4' energy: -76.867 flat angles C4'-P-C4' energy: -94.839 flat angles P-C4'-P energy: -54.855 tors. eta vs tors. theta energy: -95.663 Dist. restrs. and SS energy: 18.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2014.962625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.962625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.651122 (E_RNA) where: Base-Base interactions energy: -1442.381 where: short stacking energy: -603.375 Base-Backbone interact. energy: -4.324 local terms energy: -581.946271 where: bonds (distance) C4'-P energy: -99.846 bonds (distance) P-C4' energy: -113.648 flat angles C4'-P-C4' energy: -130.522 flat angles P-C4'-P energy: -78.978 tors. eta vs tors. theta energy: -158.952 Dist. restrs. and SS energy: 13.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1920.288698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.288698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.389904 (E_RNA) where: Base-Base interactions energy: -1362.458 where: short stacking energy: -566.360 Base-Backbone interact. energy: -0.577 local terms energy: -575.355190 where: bonds (distance) C4'-P energy: -116.840 bonds (distance) P-C4' energy: -109.570 flat angles C4'-P-C4' energy: -119.689 flat angles P-C4'-P energy: -78.380 tors. eta vs tors. theta energy: -150.877 Dist. restrs. and SS energy: 18.101 (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: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1902.420230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.420230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.067684 (E_RNA) where: Base-Base interactions energy: -1360.507 where: short stacking energy: -567.951 Base-Backbone interact. energy: -0.534 local terms energy: -552.026624 where: bonds (distance) C4'-P energy: -103.005 bonds (distance) P-C4' energy: -99.214 flat angles C4'-P-C4' energy: -124.173 flat angles P-C4'-P energy: -88.213 tors. eta vs tors. theta energy: -137.422 Dist. restrs. and SS energy: 10.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1806.110680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.110680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.370760 (E_RNA) where: Base-Base interactions energy: -1270.900 where: short stacking energy: -552.372 Base-Backbone interact. energy: 0.194 local terms energy: -552.664859 where: bonds (distance) C4'-P energy: -94.123 bonds (distance) P-C4' energy: -106.280 flat angles C4'-P-C4' energy: -127.996 flat angles P-C4'-P energy: -81.742 tors. eta vs tors. theta energy: -142.525 Dist. restrs. and SS energy: 17.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1718.511920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.511920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.899286 (E_RNA) where: Base-Base interactions energy: -1217.788 where: short stacking energy: -527.775 Base-Backbone interact. energy: -3.588 local terms energy: -513.523984 where: bonds (distance) C4'-P energy: -90.319 bonds (distance) P-C4' energy: -100.438 flat angles C4'-P-C4' energy: -115.401 flat angles P-C4'-P energy: -75.473 tors. eta vs tors. theta energy: -131.892 Dist. restrs. and SS energy: 16.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1648.955461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.955461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.637663 (E_RNA) where: Base-Base interactions energy: -1180.159 where: short stacking energy: -504.475 Base-Backbone interact. energy: 0.215 local terms energy: -490.693136 where: bonds (distance) C4'-P energy: -108.330 bonds (distance) P-C4' energy: -105.786 flat angles C4'-P-C4' energy: -95.077 flat angles P-C4'-P energy: -63.263 tors. eta vs tors. theta energy: -118.237 Dist. restrs. and SS energy: 21.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1526.606770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.606770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.206823 (E_RNA) where: Base-Base interactions energy: -1072.886 where: short stacking energy: -456.481 Base-Backbone interact. energy: 2.710 local terms energy: -467.031176 where: bonds (distance) C4'-P energy: -102.157 bonds (distance) P-C4' energy: -98.748 flat angles C4'-P-C4' energy: -92.689 flat angles P-C4'-P energy: -70.770 tors. eta vs tors. theta energy: -102.666 Dist. restrs. and SS energy: 10.600 (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: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1444.847211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.847211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.555225 (E_RNA) where: Base-Base interactions energy: -1017.234 where: short stacking energy: -428.689 Base-Backbone interact. energy: -2.452 local terms energy: -434.869766 where: bonds (distance) C4'-P energy: -94.275 bonds (distance) P-C4' energy: -90.323 flat angles C4'-P-C4' energy: -98.593 flat angles P-C4'-P energy: -63.078 tors. eta vs tors. theta energy: -88.601 Dist. restrs. and SS energy: 9.708 (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: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1407.001874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.001874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.816750 (E_RNA) where: Base-Base interactions energy: -1012.437 where: short stacking energy: -442.278 Base-Backbone interact. energy: 0.733 local terms energy: -427.113030 where: bonds (distance) C4'-P energy: -78.998 bonds (distance) P-C4' energy: -105.990 flat angles C4'-P-C4' energy: -86.448 flat angles P-C4'-P energy: -65.014 tors. eta vs tors. theta energy: -90.663 Dist. restrs. and SS energy: 31.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1384.000825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.000825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.982312 (E_RNA) where: Base-Base interactions energy: -1002.258 where: short stacking energy: -422.089 Base-Backbone interact. energy: -3.146 local terms energy: -398.577994 where: bonds (distance) C4'-P energy: -80.563 bonds (distance) P-C4' energy: -82.543 flat angles C4'-P-C4' energy: -90.683 flat angles P-C4'-P energy: -60.964 tors. eta vs tors. theta energy: -83.824 Dist. restrs. and SS energy: 19.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2011.699112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.699112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.313871 (E_RNA) where: Base-Base interactions energy: -1442.567 where: short stacking energy: -585.122 Base-Backbone interact. energy: -1.383 local terms energy: -581.364303 where: bonds (distance) C4'-P energy: -110.246 bonds (distance) P-C4' energy: -117.750 flat angles C4'-P-C4' energy: -123.090 flat angles P-C4'-P energy: -85.187 tors. eta vs tors. theta energy: -145.090 Dist. restrs. and SS energy: 13.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1938.027476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.027476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.974145 (E_RNA) where: Base-Base interactions energy: -1400.631 where: short stacking energy: -573.797 Base-Backbone interact. energy: -4.703 local terms energy: -552.639800 where: bonds (distance) C4'-P energy: -104.866 bonds (distance) P-C4' energy: -112.083 flat angles C4'-P-C4' energy: -115.519 flat angles P-C4'-P energy: -77.330 tors. eta vs tors. theta energy: -142.841 Dist. restrs. and SS energy: 19.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1895.101097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.101097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.627036 (E_RNA) where: Base-Base interactions energy: -1357.181 where: short stacking energy: -574.480 Base-Backbone interact. energy: -3.281 local terms energy: -548.164733 where: bonds (distance) C4'-P energy: -110.545 bonds (distance) P-C4' energy: -111.195 flat angles C4'-P-C4' energy: -114.894 flat angles P-C4'-P energy: -72.204 tors. eta vs tors. theta energy: -139.328 Dist. restrs. and SS energy: 13.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1788.273080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.273080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.464741 (E_RNA) where: Base-Base interactions energy: -1259.374 where: short stacking energy: -536.482 Base-Backbone interact. energy: -3.513 local terms energy: -547.578556 where: bonds (distance) C4'-P energy: -94.350 bonds (distance) P-C4' energy: -101.284 flat angles C4'-P-C4' energy: -129.293 flat angles P-C4'-P energy: -76.207 tors. eta vs tors. theta energy: -146.444 Dist. restrs. and SS energy: 22.192 (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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1710.702798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.702798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.877291 (E_RNA) where: Base-Base interactions energy: -1207.792 where: short stacking energy: -551.953 Base-Backbone interact. energy: -3.300 local terms energy: -512.786119 where: bonds (distance) C4'-P energy: -86.378 bonds (distance) P-C4' energy: -103.795 flat angles C4'-P-C4' energy: -114.186 flat angles P-C4'-P energy: -70.794 tors. eta vs tors. theta energy: -137.633 Dist. restrs. and SS energy: 13.174 (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: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1654.838788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.838788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.647197 (E_RNA) where: Base-Base interactions energy: -1188.895 where: short stacking energy: -523.317 Base-Backbone interact. energy: -3.412 local terms energy: -482.340331 where: bonds (distance) C4'-P energy: -94.626 bonds (distance) P-C4' energy: -95.172 flat angles C4'-P-C4' energy: -104.027 flat angles P-C4'-P energy: -70.490 tors. eta vs tors. theta energy: -118.025 Dist. restrs. and SS energy: 19.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1550.225639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.225639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.903587 (E_RNA) where: Base-Base interactions energy: -1112.934 where: short stacking energy: -461.958 Base-Backbone interact. energy: -0.881 local terms energy: -450.088634 where: bonds (distance) C4'-P energy: -107.231 bonds (distance) P-C4' energy: -90.684 flat angles C4'-P-C4' energy: -89.298 flat angles P-C4'-P energy: -53.812 tors. eta vs tors. theta energy: -109.064 Dist. restrs. and SS energy: 13.678 (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: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1430.780250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.780250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.314722 (E_RNA) where: Base-Base interactions energy: -1005.069 where: short stacking energy: -446.438 Base-Backbone interact. energy: -5.262 local terms energy: -451.983790 where: bonds (distance) C4'-P energy: -93.570 bonds (distance) P-C4' energy: -92.488 flat angles C4'-P-C4' energy: -108.240 flat angles P-C4'-P energy: -57.018 tors. eta vs tors. theta energy: -100.667 Dist. restrs. and SS energy: 31.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1427.890809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.890809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.353673 (E_RNA) where: Base-Base interactions energy: -1014.941 where: short stacking energy: -418.984 Base-Backbone interact. energy: 0.112 local terms energy: -426.525381 where: bonds (distance) C4'-P energy: -95.307 bonds (distance) P-C4' energy: -82.651 flat angles C4'-P-C4' energy: -115.280 flat angles P-C4'-P energy: -56.149 tors. eta vs tors. theta energy: -77.139 Dist. restrs. and SS energy: 13.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1400.927174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.927174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.567042 (E_RNA) where: Base-Base interactions energy: -1021.299 where: short stacking energy: -425.342 Base-Backbone interact. energy: -1.736 local terms energy: -394.532702 where: bonds (distance) C4'-P energy: -82.722 bonds (distance) P-C4' energy: -90.318 flat angles C4'-P-C4' energy: -78.784 flat angles P-C4'-P energy: -52.119 tors. eta vs tors. theta energy: -90.590 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: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2028.549050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.549050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.855239 (E_RNA) where: Base-Base interactions energy: -1439.889 where: short stacking energy: -613.257 Base-Backbone interact. energy: -4.475 local terms energy: -598.490913 where: bonds (distance) C4'-P energy: -107.132 bonds (distance) P-C4' energy: -122.407 flat angles C4'-P-C4' energy: -125.645 flat angles P-C4'-P energy: -90.752 tors. eta vs tors. theta energy: -152.555 Dist. restrs. and SS energy: 14.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1918.970331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.970331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.571625 (E_RNA) where: Base-Base interactions energy: -1360.696 where: short stacking energy: -561.447 Base-Backbone interact. energy: -2.654 local terms energy: -574.221404 where: bonds (distance) C4'-P energy: -117.462 bonds (distance) P-C4' energy: -128.340 flat angles C4'-P-C4' energy: -119.907 flat angles P-C4'-P energy: -69.447 tors. eta vs tors. theta energy: -139.065 Dist. restrs. and SS energy: 18.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1869.018915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.018915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.144737 (E_RNA) where: Base-Base interactions energy: -1317.987 where: short stacking energy: -550.037 Base-Backbone interact. energy: -1.054 local terms energy: -566.103282 where: bonds (distance) C4'-P energy: -113.883 bonds (distance) P-C4' energy: -110.311 flat angles C4'-P-C4' energy: -114.511 flat angles P-C4'-P energy: -84.044 tors. eta vs tors. theta energy: -143.355 Dist. restrs. and SS energy: 16.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1785.201615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.201615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.479102 (E_RNA) where: Base-Base interactions energy: -1304.496 where: short stacking energy: -538.235 Base-Backbone interact. energy: -1.753 local terms energy: -496.230253 where: bonds (distance) C4'-P energy: -82.240 bonds (distance) P-C4' energy: -97.720 flat angles C4'-P-C4' energy: -113.800 flat angles P-C4'-P energy: -72.483 tors. eta vs tors. theta energy: -129.987 Dist. restrs. and SS energy: 17.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1666.260005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.260005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.154816 (E_RNA) where: Base-Base interactions energy: -1174.413 where: short stacking energy: -524.109 Base-Backbone interact. energy: -2.377 local terms energy: -508.364977 where: bonds (distance) C4'-P energy: -91.493 bonds (distance) P-C4' energy: -103.167 flat angles C4'-P-C4' energy: -110.872 flat angles P-C4'-P energy: -64.697 tors. eta vs tors. theta energy: -138.137 Dist. restrs. and SS energy: 18.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1659.832404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.832404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.259835 (E_RNA) where: Base-Base interactions energy: -1181.837 where: short stacking energy: -507.765 Base-Backbone interact. energy: -4.148 local terms energy: -489.274349 where: bonds (distance) C4'-P energy: -92.869 bonds (distance) P-C4' energy: -94.947 flat angles C4'-P-C4' energy: -102.082 flat angles P-C4'-P energy: -83.271 tors. eta vs tors. theta energy: -116.105 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: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1588.896672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.896672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.106377 (E_RNA) where: Base-Base interactions energy: -1121.839 where: short stacking energy: -468.265 Base-Backbone interact. energy: 0.358 local terms energy: -477.626043 where: bonds (distance) C4'-P energy: -91.042 bonds (distance) P-C4' energy: -109.305 flat angles C4'-P-C4' energy: -97.049 flat angles P-C4'-P energy: -65.487 tors. eta vs tors. theta energy: -114.743 Dist. restrs. and SS energy: 10.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1494.417106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.417106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.566405 (E_RNA) where: Base-Base interactions energy: -1051.901 where: short stacking energy: -450.220 Base-Backbone interact. energy: 2.610 local terms energy: -474.275136 where: bonds (distance) C4'-P energy: -97.993 bonds (distance) P-C4' energy: -96.590 flat angles C4'-P-C4' energy: -103.597 flat angles P-C4'-P energy: -68.094 tors. eta vs tors. theta energy: -108.001 Dist. restrs. and SS energy: 29.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1413.701643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.701643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.739730 (E_RNA) where: Base-Base interactions energy: -1017.758 where: short stacking energy: -412.846 Base-Backbone interact. energy: -1.248 local terms energy: -422.733979 where: bonds (distance) C4'-P energy: -92.571 bonds (distance) P-C4' energy: -85.719 flat angles C4'-P-C4' energy: -88.740 flat angles P-C4'-P energy: -45.042 tors. eta vs tors. theta energy: -110.662 Dist. restrs. and SS energy: 28.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1403.563116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.563116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.663066 (E_RNA) where: Base-Base interactions energy: -1005.223 where: short stacking energy: -420.727 Base-Backbone interact. energy: -0.644 local terms energy: -409.795643 where: bonds (distance) C4'-P energy: -87.096 bonds (distance) P-C4' energy: -83.133 flat angles C4'-P-C4' energy: -99.021 flat angles P-C4'-P energy: -61.653 tors. eta vs tors. theta energy: -78.893 Dist. restrs. and SS energy: 12.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2023.934685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.934685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.545042 (E_RNA) where: Base-Base interactions energy: -1454.510 where: short stacking energy: -617.151 Base-Backbone interact. energy: -3.492 local terms energy: -578.543019 where: bonds (distance) C4'-P energy: -113.193 bonds (distance) P-C4' energy: -108.154 flat angles C4'-P-C4' energy: -121.409 flat angles P-C4'-P energy: -78.485 tors. eta vs tors. theta energy: -157.302 Dist. restrs. and SS energy: 12.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1909.335861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.335861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.902212 (E_RNA) where: Base-Base interactions energy: -1335.098 where: short stacking energy: -565.552 Base-Backbone interact. energy: -3.120 local terms energy: -588.684086 where: bonds (distance) C4'-P energy: -115.999 bonds (distance) P-C4' energy: -107.190 flat angles C4'-P-C4' energy: -126.349 flat angles P-C4'-P energy: -89.673 tors. eta vs tors. theta energy: -149.473 Dist. restrs. and SS energy: 17.566 (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: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1866.079014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.079014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.215037 (E_RNA) where: Base-Base interactions energy: -1321.997 where: short stacking energy: -578.766 Base-Backbone interact. energy: -2.884 local terms energy: -555.333696 where: bonds (distance) C4'-P energy: -99.355 bonds (distance) P-C4' energy: -120.002 flat angles C4'-P-C4' energy: -112.217 flat angles P-C4'-P energy: -74.196 tors. eta vs tors. theta energy: -149.564 Dist. restrs. and SS energy: 14.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1807.325701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.325701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.347143 (E_RNA) where: Base-Base interactions energy: -1277.279 where: short stacking energy: -528.779 Base-Backbone interact. energy: 0.161 local terms energy: -539.229235 where: bonds (distance) C4'-P energy: -108.573 bonds (distance) P-C4' energy: -100.374 flat angles C4'-P-C4' energy: -118.864 flat angles P-C4'-P energy: -71.713 tors. eta vs tors. theta energy: -139.705 Dist. restrs. and SS energy: 9.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1651.118501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.118501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.952373 (E_RNA) where: Base-Base interactions energy: -1140.455 where: short stacking energy: -492.363 Base-Backbone interact. energy: -4.129 local terms energy: -531.368508 where: bonds (distance) C4'-P energy: -112.048 bonds (distance) P-C4' energy: -105.058 flat angles C4'-P-C4' energy: -120.533 flat angles P-C4'-P energy: -68.753 tors. eta vs tors. theta energy: -124.976 Dist. restrs. and SS energy: 24.834 (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: 27 Temperature: 1.150000 Total energy: -1676.783696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.783696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.642905 (E_RNA) where: Base-Base interactions energy: -1179.757 where: short stacking energy: -485.989 Base-Backbone interact. energy: -2.304 local terms energy: -501.581196 where: bonds (distance) C4'-P energy: -105.872 bonds (distance) P-C4' energy: -106.476 flat angles C4'-P-C4' energy: -115.743 flat angles P-C4'-P energy: -53.518 tors. eta vs tors. theta energy: -119.973 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1581.104977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.104977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.178089 (E_RNA) where: Base-Base interactions energy: -1115.460 where: short stacking energy: -490.994 Base-Backbone interact. energy: 0.935 local terms energy: -487.652748 where: bonds (distance) C4'-P energy: -98.287 bonds (distance) P-C4' energy: -108.254 flat angles C4'-P-C4' energy: -107.073 flat angles P-C4'-P energy: -60.791 tors. eta vs tors. theta energy: -113.247 Dist. restrs. and SS energy: 21.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1487.417461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.417461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.767028 (E_RNA) where: Base-Base interactions energy: -1047.949 where: short stacking energy: -435.809 Base-Backbone interact. energy: -1.597 local terms energy: -449.220672 where: bonds (distance) C4'-P energy: -93.695 bonds (distance) P-C4' energy: -93.576 flat angles C4'-P-C4' energy: -109.667 flat angles P-C4'-P energy: -45.621 tors. eta vs tors. theta energy: -106.661 Dist. restrs. and SS energy: 11.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1420.077176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.077176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.758677 (E_RNA) where: Base-Base interactions energy: -986.192 where: short stacking energy: -449.908 Base-Backbone interact. energy: -3.064 local terms energy: -451.502207 where: bonds (distance) C4'-P energy: -106.777 bonds (distance) P-C4' energy: -105.668 flat angles C4'-P-C4' energy: -94.318 flat angles P-C4'-P energy: -45.082 tors. eta vs tors. theta energy: -99.656 Dist. restrs. and SS energy: 20.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1378.948390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.948390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.172352 (E_RNA) where: Base-Base interactions energy: -981.786 where: short stacking energy: -392.180 Base-Backbone interact. energy: -2.126 local terms energy: -406.260512 where: bonds (distance) C4'-P energy: -92.782 bonds (distance) P-C4' energy: -84.972 flat angles C4'-P-C4' energy: -100.444 flat angles P-C4'-P energy: -54.657 tors. eta vs tors. theta energy: -73.405 Dist. restrs. and SS energy: 11.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2044.875912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.875912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.990693 (E_RNA) where: Base-Base interactions energy: -1454.959 where: short stacking energy: -637.835 Base-Backbone interact. energy: -3.096 local terms energy: -600.935965 where: bonds (distance) C4'-P energy: -106.059 bonds (distance) P-C4' energy: -111.152 flat angles C4'-P-C4' energy: -128.783 flat angles P-C4'-P energy: -92.212 tors. eta vs tors. theta energy: -162.730 Dist. restrs. and SS energy: 14.115 (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: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1927.771859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.771859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.498711 (E_RNA) where: Base-Base interactions energy: -1350.482 where: short stacking energy: -578.322 Base-Backbone interact. energy: -2.192 local terms energy: -587.824988 where: bonds (distance) C4'-P energy: -100.802 bonds (distance) P-C4' energy: -124.032 flat angles C4'-P-C4' energy: -122.642 flat angles P-C4'-P energy: -82.124 tors. eta vs tors. theta energy: -158.225 Dist. restrs. and SS energy: 12.727 (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: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1866.267671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.267671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.105908 (E_RNA) where: Base-Base interactions energy: -1328.375 where: short stacking energy: -556.940 Base-Backbone interact. energy: -2.241 local terms energy: -549.490330 where: bonds (distance) C4'-P energy: -99.895 bonds (distance) P-C4' energy: -120.770 flat angles C4'-P-C4' energy: -131.866 flat angles P-C4'-P energy: -66.816 tors. eta vs tors. theta energy: -130.144 Dist. restrs. and SS energy: 13.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1808.869393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.869393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.493399 (E_RNA) where: Base-Base interactions energy: -1268.333 where: short stacking energy: -534.540 Base-Backbone interact. energy: -2.684 local terms energy: -552.476150 where: bonds (distance) C4'-P energy: -116.684 bonds (distance) P-C4' energy: -96.026 flat angles C4'-P-C4' energy: -120.438 flat angles P-C4'-P energy: -74.868 tors. eta vs tors. theta energy: -144.461 Dist. restrs. and SS energy: 14.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1641.447079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.447079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.096267 (E_RNA) where: Base-Base interactions energy: -1150.456 where: short stacking energy: -479.851 Base-Backbone interact. energy: 5.543 local terms energy: -506.183369 where: bonds (distance) C4'-P energy: -98.542 bonds (distance) P-C4' energy: -109.230 flat angles C4'-P-C4' energy: -112.386 flat angles P-C4'-P energy: -71.649 tors. eta vs tors. theta energy: -114.377 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: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1561.964664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.964664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.833366 (E_RNA) where: Base-Base interactions energy: -1121.891 where: short stacking energy: -494.562 Base-Backbone interact. energy: -1.716 local terms energy: -461.226670 where: bonds (distance) C4'-P energy: -103.943 bonds (distance) P-C4' energy: -88.120 flat angles C4'-P-C4' energy: -95.455 flat angles P-C4'-P energy: -58.466 tors. eta vs tors. theta energy: -115.242 Dist. restrs. and SS energy: 22.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1573.164527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.164527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.567019 (E_RNA) where: Base-Base interactions energy: -1123.306 where: short stacking energy: -464.895 Base-Backbone interact. energy: -3.524 local terms energy: -462.737337 where: bonds (distance) C4'-P energy: -100.144 bonds (distance) P-C4' energy: -98.156 flat angles C4'-P-C4' energy: -103.839 flat angles P-C4'-P energy: -52.115 tors. eta vs tors. theta energy: -108.483 Dist. restrs. and SS energy: 16.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1475.577044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.577044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.763431 (E_RNA) where: Base-Base interactions energy: -1042.005 where: short stacking energy: -447.659 Base-Backbone interact. energy: -2.351 local terms energy: -440.407192 where: bonds (distance) C4'-P energy: -82.748 bonds (distance) P-C4' energy: -108.805 flat angles C4'-P-C4' energy: -103.968 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -103.124 Dist. restrs. and SS energy: 9.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1433.877182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.877182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.865564 (E_RNA) where: Base-Base interactions energy: -1029.421 where: short stacking energy: -429.012 Base-Backbone interact. energy: 3.316 local terms energy: -424.760156 where: bonds (distance) C4'-P energy: -81.056 bonds (distance) P-C4' energy: -96.269 flat angles C4'-P-C4' energy: -91.179 flat angles P-C4'-P energy: -60.650 tors. eta vs tors. theta energy: -95.607 Dist. restrs. and SS energy: 16.988 (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: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1322.024343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.024343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.017829 (E_RNA) where: Base-Base interactions energy: -945.397 where: short stacking energy: -403.507 Base-Backbone interact. energy: 6.693 local terms energy: -410.313814 where: bonds (distance) C4'-P energy: -80.828 bonds (distance) P-C4' energy: -97.342 flat angles C4'-P-C4' energy: -102.100 flat angles P-C4'-P energy: -55.650 tors. eta vs tors. theta energy: -74.394 Dist. restrs. and SS energy: 26.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2082.914072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.914072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.515181 (E_RNA) where: Base-Base interactions energy: -1492.396 where: short stacking energy: -628.402 Base-Backbone interact. energy: -2.773 local terms energy: -603.346368 where: bonds (distance) C4'-P energy: -103.020 bonds (distance) P-C4' energy: -117.573 flat angles C4'-P-C4' energy: -126.452 flat angles P-C4'-P energy: -99.874 tors. eta vs tors. theta energy: -156.427 Dist. restrs. and SS energy: 15.601 (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: 29 Temperature: 0.950000 Total energy: -1913.572735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.572735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.319553 (E_RNA) where: Base-Base interactions energy: -1364.360 where: short stacking energy: -584.864 Base-Backbone interact. energy: -3.744 local terms energy: -558.215263 where: bonds (distance) C4'-P energy: -91.914 bonds (distance) P-C4' energy: -116.301 flat angles C4'-P-C4' energy: -126.078 flat angles P-C4'-P energy: -80.345 tors. eta vs tors. theta energy: -143.578 Dist. restrs. and SS energy: 12.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1864.316081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.316081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.409496 (E_RNA) where: Base-Base interactions energy: -1322.307 where: short stacking energy: -558.079 Base-Backbone interact. energy: -1.616 local terms energy: -553.486692 where: bonds (distance) C4'-P energy: -101.682 bonds (distance) P-C4' energy: -107.001 flat angles C4'-P-C4' energy: -118.975 flat angles P-C4'-P energy: -89.050 tors. eta vs tors. theta energy: -136.779 Dist. restrs. and SS energy: 13.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1817.116106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.116106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.028243 (E_RNA) where: Base-Base interactions energy: -1305.174 where: short stacking energy: -530.751 Base-Backbone interact. energy: -1.678 local terms energy: -527.176180 where: bonds (distance) C4'-P energy: -105.011 bonds (distance) P-C4' energy: -107.776 flat angles C4'-P-C4' energy: -117.304 flat angles P-C4'-P energy: -71.853 tors. eta vs tors. theta energy: -125.233 Dist. restrs. and SS energy: 16.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1722.585804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.585804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.843289 (E_RNA) where: Base-Base interactions energy: -1216.122 where: short stacking energy: -510.663 Base-Backbone interact. energy: -3.131 local terms energy: -513.590791 where: bonds (distance) C4'-P energy: -98.522 bonds (distance) P-C4' energy: -105.962 flat angles C4'-P-C4' energy: -114.923 flat angles P-C4'-P energy: -74.310 tors. eta vs tors. theta energy: -119.874 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: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1583.088583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.088583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.619323 (E_RNA) where: Base-Base interactions energy: -1098.081 where: short stacking energy: -471.267 Base-Backbone interact. energy: -1.246 local terms energy: -500.292285 where: bonds (distance) C4'-P energy: -90.226 bonds (distance) P-C4' energy: -117.432 flat angles C4'-P-C4' energy: -116.494 flat angles P-C4'-P energy: -63.791 tors. eta vs tors. theta energy: -112.349 Dist. restrs. and SS energy: 16.531 (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: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1574.312142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.312142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.478539 (E_RNA) where: Base-Base interactions energy: -1144.803 where: short stacking energy: -485.372 Base-Backbone interact. energy: 0.585 local terms energy: -447.261175 where: bonds (distance) C4'-P energy: -70.167 bonds (distance) P-C4' energy: -95.064 flat angles C4'-P-C4' energy: -80.636 flat angles P-C4'-P energy: -71.859 tors. eta vs tors. theta energy: -129.536 Dist. restrs. and SS energy: 17.166 (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: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1495.090907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.090907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.002486 (E_RNA) where: Base-Base interactions energy: -1061.537 where: short stacking energy: -464.077 Base-Backbone interact. energy: -2.027 local terms energy: -443.438258 where: bonds (distance) C4'-P energy: -91.438 bonds (distance) P-C4' energy: -71.927 flat angles C4'-P-C4' energy: -100.282 flat angles P-C4'-P energy: -68.899 tors. eta vs tors. theta energy: -110.892 Dist. restrs. and SS energy: 11.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1426.136031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.136031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.792675 (E_RNA) where: Base-Base interactions energy: -1026.282 where: short stacking energy: -441.354 Base-Backbone interact. energy: 0.688 local terms energy: -421.198414 where: bonds (distance) C4'-P energy: -93.143 bonds (distance) P-C4' energy: -62.633 flat angles C4'-P-C4' energy: -105.355 flat angles P-C4'-P energy: -71.453 tors. eta vs tors. theta energy: -88.615 Dist. restrs. and SS energy: 20.657 (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: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1445.367544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.367544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.848506 (E_RNA) where: Base-Base interactions energy: -1019.100 where: short stacking energy: -410.880 Base-Backbone interact. energy: 4.113 local terms energy: -445.860669 where: bonds (distance) C4'-P energy: -94.696 bonds (distance) P-C4' energy: -91.229 flat angles C4'-P-C4' energy: -104.581 flat angles P-C4'-P energy: -62.219 tors. eta vs tors. theta energy: -93.136 Dist. restrs. and SS energy: 15.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2078.921247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.921247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.999371 (E_RNA) where: Base-Base interactions energy: -1494.529 where: short stacking energy: -624.459 Base-Backbone interact. energy: -0.819 local terms energy: -597.651869 where: bonds (distance) C4'-P energy: -101.109 bonds (distance) P-C4' energy: -111.530 flat angles C4'-P-C4' energy: -136.911 flat angles P-C4'-P energy: -94.494 tors. eta vs tors. theta energy: -153.608 Dist. restrs. and SS energy: 14.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1927.971237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.971237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.177639 (E_RNA) where: Base-Base interactions energy: -1352.917 where: short stacking energy: -589.451 Base-Backbone interact. energy: -3.406 local terms energy: -582.855577 where: bonds (distance) C4'-P energy: -115.502 bonds (distance) P-C4' energy: -108.624 flat angles C4'-P-C4' energy: -122.554 flat angles P-C4'-P energy: -83.789 tors. eta vs tors. theta energy: -152.387 Dist. restrs. and SS energy: 11.206 (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: 30 Temperature: 1.000000 Total energy: -1855.497160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.497160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.521677 (E_RNA) where: Base-Base interactions energy: -1339.625 where: short stacking energy: -563.739 Base-Backbone interact. energy: 2.935 local terms energy: -533.831578 where: bonds (distance) C4'-P energy: -98.066 bonds (distance) P-C4' energy: -105.366 flat angles C4'-P-C4' energy: -123.716 flat angles P-C4'-P energy: -73.064 tors. eta vs tors. theta energy: -133.619 Dist. restrs. and SS energy: 15.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1793.722456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.722456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.405008 (E_RNA) where: Base-Base interactions energy: -1308.425 where: short stacking energy: -522.320 Base-Backbone interact. energy: -2.200 local terms energy: -501.780950 where: bonds (distance) C4'-P energy: -90.196 bonds (distance) P-C4' energy: -105.840 flat angles C4'-P-C4' energy: -118.175 flat angles P-C4'-P energy: -61.594 tors. eta vs tors. theta energy: -125.975 Dist. restrs. and SS energy: 18.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1705.137274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.137274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.699509 (E_RNA) where: Base-Base interactions energy: -1235.593 where: short stacking energy: -522.893 Base-Backbone interact. energy: 4.503 local terms energy: -482.609680 where: bonds (distance) C4'-P energy: -83.851 bonds (distance) P-C4' energy: -109.677 flat angles C4'-P-C4' energy: -113.013 flat angles P-C4'-P energy: -60.543 tors. eta vs tors. theta energy: -115.526 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1544.786876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.786876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.981620 (E_RNA) where: Base-Base interactions energy: -1070.962 where: short stacking energy: -428.900 Base-Backbone interact. energy: -1.633 local terms energy: -483.385916 where: bonds (distance) C4'-P energy: -108.806 bonds (distance) P-C4' energy: -91.961 flat angles C4'-P-C4' energy: -97.932 flat angles P-C4'-P energy: -75.899 tors. eta vs tors. theta energy: -108.788 Dist. restrs. and SS energy: 11.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1580.647390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.647390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.634109 (E_RNA) where: Base-Base interactions energy: -1101.798 where: short stacking energy: -476.565 Base-Backbone interact. energy: -1.575 local terms energy: -495.261448 where: bonds (distance) C4'-P energy: -100.837 bonds (distance) P-C4' energy: -100.617 flat angles C4'-P-C4' energy: -106.409 flat angles P-C4'-P energy: -67.323 tors. eta vs tors. theta energy: -120.076 Dist. restrs. and SS energy: 17.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1565.601053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.601053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.076690 (E_RNA) where: Base-Base interactions energy: -1120.369 where: short stacking energy: -474.783 Base-Backbone interact. energy: -1.528 local terms energy: -458.179528 where: bonds (distance) C4'-P energy: -86.725 bonds (distance) P-C4' energy: -86.310 flat angles C4'-P-C4' energy: -98.479 flat angles P-C4'-P energy: -66.757 tors. eta vs tors. theta energy: -119.907 Dist. restrs. and SS energy: 14.476 (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: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1480.706763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.706763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.020652 (E_RNA) where: Base-Base interactions energy: -1074.707 where: short stacking energy: -444.143 Base-Backbone interact. energy: -1.520 local terms energy: -414.794253 where: bonds (distance) C4'-P energy: -86.638 bonds (distance) P-C4' energy: -93.524 flat angles C4'-P-C4' energy: -94.652 flat angles P-C4'-P energy: -48.459 tors. eta vs tors. theta energy: -91.520 Dist. restrs. and SS energy: 10.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1356.502200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.502200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.206742 (E_RNA) where: Base-Base interactions energy: -980.621 where: short stacking energy: -401.029 Base-Backbone interact. energy: -1.099 local terms energy: -389.486884 where: bonds (distance) C4'-P energy: -67.459 bonds (distance) P-C4' energy: -93.786 flat angles C4'-P-C4' energy: -77.444 flat angles P-C4'-P energy: -55.429 tors. eta vs tors. theta energy: -95.368 Dist. restrs. and SS energy: 14.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2062.619639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.619639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.973678 (E_RNA) where: Base-Base interactions energy: -1489.495 where: short stacking energy: -620.146 Base-Backbone interact. energy: -3.015 local terms energy: -579.462970 where: bonds (distance) C4'-P energy: -95.238 bonds (distance) P-C4' energy: -115.157 flat angles C4'-P-C4' energy: -130.071 flat angles P-C4'-P energy: -90.058 tors. eta vs tors. theta energy: -148.939 Dist. restrs. and SS energy: 9.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1906.437690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.437690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.967879 (E_RNA) where: Base-Base interactions energy: -1375.499 where: short stacking energy: -597.501 Base-Backbone interact. energy: -1.107 local terms energy: -541.361710 where: bonds (distance) C4'-P energy: -99.514 bonds (distance) P-C4' energy: -98.053 flat angles C4'-P-C4' energy: -125.532 flat angles P-C4'-P energy: -71.294 tors. eta vs tors. theta energy: -146.969 Dist. restrs. and SS energy: 11.530 (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: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1874.877095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.877095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.520459 (E_RNA) where: Base-Base interactions energy: -1343.577 where: short stacking energy: -547.202 Base-Backbone interact. energy: 0.500 local terms energy: -542.442923 where: bonds (distance) C4'-P energy: -101.966 bonds (distance) P-C4' energy: -101.947 flat angles C4'-P-C4' energy: -115.087 flat angles P-C4'-P energy: -81.030 tors. eta vs tors. theta energy: -142.413 Dist. restrs. and SS energy: 10.643 (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: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1812.826188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.826188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.694586 (E_RNA) where: Base-Base interactions energy: -1295.216 where: short stacking energy: -555.236 Base-Backbone interact. energy: -3.925 local terms energy: -531.553475 where: bonds (distance) C4'-P energy: -91.305 bonds (distance) P-C4' energy: -109.230 flat angles C4'-P-C4' energy: -115.122 flat angles P-C4'-P energy: -78.496 tors. eta vs tors. theta energy: -137.401 Dist. restrs. and SS energy: 17.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1741.694294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.694294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.646472 (E_RNA) where: Base-Base interactions energy: -1233.541 where: short stacking energy: -506.773 Base-Backbone interact. energy: -4.993 local terms energy: -511.113144 where: bonds (distance) C4'-P energy: -93.766 bonds (distance) P-C4' energy: -105.848 flat angles C4'-P-C4' energy: -108.213 flat angles P-C4'-P energy: -73.100 tors. eta vs tors. theta energy: -130.187 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1613.461428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.461428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.941905 (E_RNA) where: Base-Base interactions energy: -1133.499 where: short stacking energy: -511.354 Base-Backbone interact. energy: -2.351 local terms energy: -496.091140 where: bonds (distance) C4'-P energy: -94.189 bonds (distance) P-C4' energy: -97.388 flat angles C4'-P-C4' energy: -109.843 flat angles P-C4'-P energy: -72.190 tors. eta vs tors. theta energy: -122.481 Dist. restrs. and SS energy: 18.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1547.373952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.373952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.896055 (E_RNA) where: Base-Base interactions energy: -1108.081 where: short stacking energy: -443.139 Base-Backbone interact. energy: -2.065 local terms energy: -446.749869 where: bonds (distance) C4'-P energy: -82.656 bonds (distance) P-C4' energy: -87.052 flat angles C4'-P-C4' energy: -101.089 flat angles P-C4'-P energy: -72.782 tors. eta vs tors. theta energy: -103.170 Dist. restrs. and SS energy: 9.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1533.518535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.518535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.282680 (E_RNA) where: Base-Base interactions energy: -1103.554 where: short stacking energy: -481.037 Base-Backbone interact. energy: -0.366 local terms energy: -442.363065 where: bonds (distance) C4'-P energy: -88.065 bonds (distance) P-C4' energy: -75.550 flat angles C4'-P-C4' energy: -106.731 flat angles P-C4'-P energy: -56.211 tors. eta vs tors. theta energy: -115.807 Dist. restrs. and SS energy: 12.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1526.470244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.470244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.256662 (E_RNA) where: Base-Base interactions energy: -1136.532 where: short stacking energy: -485.053 Base-Backbone interact. energy: 2.363 local terms energy: -402.087307 where: bonds (distance) C4'-P energy: -75.235 bonds (distance) P-C4' energy: -71.757 flat angles C4'-P-C4' energy: -92.540 flat angles P-C4'-P energy: -54.474 tors. eta vs tors. theta energy: -108.082 Dist. restrs. and SS energy: 9.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1423.120488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.120488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.758631 (E_RNA) where: Base-Base interactions energy: -1024.440 where: short stacking energy: -437.816 Base-Backbone interact. energy: 1.547 local terms energy: -423.865707 where: bonds (distance) C4'-P energy: -87.670 bonds (distance) P-C4' energy: -82.232 flat angles C4'-P-C4' energy: -84.336 flat angles P-C4'-P energy: -61.324 tors. eta vs tors. theta energy: -108.304 Dist. restrs. and SS energy: 23.638 (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: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2065.404090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.404090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.604511 (E_RNA) where: Base-Base interactions energy: -1482.334 where: short stacking energy: -622.621 Base-Backbone interact. energy: 1.140 local terms energy: -595.411000 where: bonds (distance) C4'-P energy: -112.556 bonds (distance) P-C4' energy: -115.212 flat angles C4'-P-C4' energy: -130.881 flat angles P-C4'-P energy: -83.752 tors. eta vs tors. theta energy: -153.011 Dist. restrs. and SS energy: 11.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1894.729520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.729520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.138510 (E_RNA) where: Base-Base interactions energy: -1339.427 where: short stacking energy: -583.270 Base-Backbone interact. energy: 1.492 local terms energy: -567.203353 where: bonds (distance) C4'-P energy: -116.743 bonds (distance) P-C4' energy: -112.046 flat angles C4'-P-C4' energy: -113.607 flat angles P-C4'-P energy: -77.559 tors. eta vs tors. theta energy: -147.248 Dist. restrs. and SS energy: 10.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1879.215175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.215175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.272877 (E_RNA) where: Base-Base interactions energy: -1330.886 where: short stacking energy: -531.929 Base-Backbone interact. energy: -1.219 local terms energy: -559.167832 where: bonds (distance) C4'-P energy: -108.891 bonds (distance) P-C4' energy: -127.581 flat angles C4'-P-C4' energy: -110.096 flat angles P-C4'-P energy: -80.171 tors. eta vs tors. theta energy: -132.429 Dist. restrs. and SS energy: 12.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1835.190939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.190939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.926386 (E_RNA) where: Base-Base interactions energy: -1303.649 where: short stacking energy: -555.606 Base-Backbone interact. energy: -4.396 local terms energy: -541.880959 where: bonds (distance) C4'-P energy: -99.560 bonds (distance) P-C4' energy: -116.325 flat angles C4'-P-C4' energy: -106.858 flat angles P-C4'-P energy: -80.201 tors. eta vs tors. theta energy: -138.937 Dist. restrs. and SS energy: 14.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1734.954201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.954201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.936623 (E_RNA) where: Base-Base interactions energy: -1256.546 where: short stacking energy: -506.409 Base-Backbone interact. energy: -1.515 local terms energy: -484.875544 where: bonds (distance) C4'-P energy: -103.809 bonds (distance) P-C4' energy: -89.136 flat angles C4'-P-C4' energy: -114.172 flat angles P-C4'-P energy: -59.064 tors. eta vs tors. theta energy: -118.694 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: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1673.896980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.896980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.028687 (E_RNA) where: Base-Base interactions energy: -1190.442 where: short stacking energy: -484.331 Base-Backbone interact. energy: -0.049 local terms energy: -494.537379 where: bonds (distance) C4'-P energy: -90.482 bonds (distance) P-C4' energy: -103.526 flat angles C4'-P-C4' energy: -116.390 flat angles P-C4'-P energy: -65.278 tors. eta vs tors. theta energy: -118.862 Dist. restrs. and SS energy: 11.132 (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: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1566.488824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.488824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.425879 (E_RNA) where: Base-Base interactions energy: -1083.714 where: short stacking energy: -470.305 Base-Backbone interact. energy: 0.873 local terms energy: -504.584119 where: bonds (distance) C4'-P energy: -93.065 bonds (distance) P-C4' energy: -110.563 flat angles C4'-P-C4' energy: -113.346 flat angles P-C4'-P energy: -66.448 tors. eta vs tors. theta energy: -121.162 Dist. restrs. and SS energy: 20.937 (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: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1506.199926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.199926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.842122 (E_RNA) where: Base-Base interactions energy: -1055.742 where: short stacking energy: -453.520 Base-Backbone interact. energy: -2.795 local terms energy: -454.304765 where: bonds (distance) C4'-P energy: -92.483 bonds (distance) P-C4' energy: -80.311 flat angles C4'-P-C4' energy: -112.871 flat angles P-C4'-P energy: -69.309 tors. eta vs tors. theta energy: -99.331 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1517.831104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.831104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.272010 (E_RNA) where: Base-Base interactions energy: -1111.735 where: short stacking energy: -449.549 Base-Backbone interact. energy: 2.615 local terms energy: -417.151708 where: bonds (distance) C4'-P energy: -75.260 bonds (distance) P-C4' energy: -90.636 flat angles C4'-P-C4' energy: -97.701 flat angles P-C4'-P energy: -53.555 tors. eta vs tors. theta energy: -99.999 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1382.547453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.547453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.833594 (E_RNA) where: Base-Base interactions energy: -1006.102 where: short stacking energy: -414.966 Base-Backbone interact. energy: -3.772 local terms energy: -398.960077 where: bonds (distance) C4'-P energy: -88.076 bonds (distance) P-C4' energy: -78.324 flat angles C4'-P-C4' energy: -89.085 flat angles P-C4'-P energy: -43.357 tors. eta vs tors. theta energy: -100.118 Dist. restrs. and SS energy: 26.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2058.371175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.371175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.219469 (E_RNA) where: Base-Base interactions energy: -1494.044 where: short stacking energy: -587.128 Base-Backbone interact. energy: 2.998 local terms energy: -583.173276 where: bonds (distance) C4'-P energy: -114.732 bonds (distance) P-C4' energy: -119.851 flat angles C4'-P-C4' energy: -120.919 flat angles P-C4'-P energy: -71.497 tors. eta vs tors. theta energy: -156.174 Dist. restrs. and SS energy: 15.848 (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: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1962.377050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.377050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.842493 (E_RNA) where: Base-Base interactions energy: -1429.612 where: short stacking energy: -579.008 Base-Backbone interact. energy: -0.540 local terms energy: -545.690617 where: bonds (distance) C4'-P energy: -96.490 bonds (distance) P-C4' energy: -106.675 flat angles C4'-P-C4' energy: -126.111 flat angles P-C4'-P energy: -75.753 tors. eta vs tors. theta energy: -140.662 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: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1863.190808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.190808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.823986 (E_RNA) where: Base-Base interactions energy: -1329.337 where: short stacking energy: -560.857 Base-Backbone interact. energy: -4.013 local terms energy: -539.473925 where: bonds (distance) C4'-P energy: -102.590 bonds (distance) P-C4' energy: -116.509 flat angles C4'-P-C4' energy: -106.560 flat angles P-C4'-P energy: -80.575 tors. eta vs tors. theta energy: -133.239 Dist. restrs. and SS energy: 9.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1760.658276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.658276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.111199 (E_RNA) where: Base-Base interactions energy: -1284.133 where: short stacking energy: -546.125 Base-Backbone interact. energy: -0.898 local terms energy: -486.080139 where: bonds (distance) C4'-P energy: -92.741 bonds (distance) P-C4' energy: -93.676 flat angles C4'-P-C4' energy: -106.301 flat angles P-C4'-P energy: -60.891 tors. eta vs tors. theta energy: -132.471 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: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1770.626676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.626676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.943994 (E_RNA) where: Base-Base interactions energy: -1283.701 where: short stacking energy: -525.475 Base-Backbone interact. energy: -2.144 local terms energy: -498.098091 where: bonds (distance) C4'-P energy: -102.930 bonds (distance) P-C4' energy: -89.587 flat angles C4'-P-C4' energy: -104.780 flat angles P-C4'-P energy: -68.685 tors. eta vs tors. theta energy: -132.116 Dist. restrs. and SS energy: 13.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1597.416586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.416586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.930349 (E_RNA) where: Base-Base interactions energy: -1116.566 where: short stacking energy: -486.290 Base-Backbone interact. energy: -0.326 local terms energy: -494.038951 where: bonds (distance) C4'-P energy: -89.532 bonds (distance) P-C4' energy: -98.333 flat angles C4'-P-C4' energy: -116.562 flat angles P-C4'-P energy: -70.079 tors. eta vs tors. theta energy: -119.534 Dist. restrs. and SS energy: 13.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1587.872124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.872124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.454267 (E_RNA) where: Base-Base interactions energy: -1136.744 where: short stacking energy: -487.907 Base-Backbone interact. energy: -2.840 local terms energy: -468.870607 where: bonds (distance) C4'-P energy: -96.792 bonds (distance) P-C4' energy: -94.903 flat angles C4'-P-C4' energy: -112.816 flat angles P-C4'-P energy: -55.114 tors. eta vs tors. theta energy: -109.246 Dist. restrs. and SS energy: 20.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1558.254936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.254936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.895974 (E_RNA) where: Base-Base interactions energy: -1127.817 where: short stacking energy: -470.421 Base-Backbone interact. energy: -0.638 local terms energy: -441.441272 where: bonds (distance) C4'-P energy: -83.944 bonds (distance) P-C4' energy: -90.607 flat angles C4'-P-C4' energy: -103.808 flat angles P-C4'-P energy: -73.259 tors. eta vs tors. theta energy: -89.823 Dist. restrs. and SS energy: 11.641 (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: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1475.666156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.666156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.625892 (E_RNA) where: Base-Base interactions energy: -1041.759 where: short stacking energy: -423.674 Base-Backbone interact. energy: -4.849 local terms energy: -448.018029 where: bonds (distance) C4'-P energy: -94.561 bonds (distance) P-C4' energy: -96.292 flat angles C4'-P-C4' energy: -92.244 flat angles P-C4'-P energy: -60.103 tors. eta vs tors. theta energy: -104.818 Dist. restrs. and SS energy: 18.960 (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: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1425.691458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.691458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.829124 (E_RNA) where: Base-Base interactions energy: -1022.742 where: short stacking energy: -400.411 Base-Backbone interact. energy: -1.419 local terms energy: -422.668120 where: bonds (distance) C4'-P energy: -67.429 bonds (distance) P-C4' energy: -108.535 flat angles C4'-P-C4' energy: -84.957 flat angles P-C4'-P energy: -65.024 tors. eta vs tors. theta energy: -96.723 Dist. restrs. and SS energy: 21.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2063.644169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.644169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.779180 (E_RNA) where: Base-Base interactions energy: -1484.937 where: short stacking energy: -609.757 Base-Backbone interact. energy: -3.392 local terms energy: -588.450150 where: bonds (distance) C4'-P energy: -110.837 bonds (distance) P-C4' energy: -104.360 flat angles C4'-P-C4' energy: -129.175 flat angles P-C4'-P energy: -81.880 tors. eta vs tors. theta energy: -162.199 Dist. restrs. and SS energy: 13.135 (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: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2000.824409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.824409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.281752 (E_RNA) where: Base-Base interactions energy: -1418.950 where: short stacking energy: -607.839 Base-Backbone interact. energy: -3.590 local terms energy: -590.741901 where: bonds (distance) C4'-P energy: -117.819 bonds (distance) P-C4' energy: -105.536 flat angles C4'-P-C4' energy: -128.540 flat angles P-C4'-P energy: -81.901 tors. eta vs tors. theta energy: -156.945 Dist. restrs. and SS energy: 12.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1839.658032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.658032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.370446 (E_RNA) where: Base-Base interactions energy: -1306.742 where: short stacking energy: -576.614 Base-Backbone interact. energy: -4.364 local terms energy: -538.264533 where: bonds (distance) C4'-P energy: -106.440 bonds (distance) P-C4' energy: -101.204 flat angles C4'-P-C4' energy: -109.631 flat angles P-C4'-P energy: -73.503 tors. eta vs tors. theta energy: -147.488 Dist. restrs. and SS energy: 9.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1767.155796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.155796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.183949 (E_RNA) where: Base-Base interactions energy: -1288.672 where: short stacking energy: -549.335 Base-Backbone interact. energy: -1.987 local terms energy: -485.525448 where: bonds (distance) C4'-P energy: -99.860 bonds (distance) P-C4' energy: -89.405 flat angles C4'-P-C4' energy: -100.110 flat angles P-C4'-P energy: -72.677 tors. eta vs tors. theta energy: -123.473 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1787.141348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.141348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.642968 (E_RNA) where: Base-Base interactions energy: -1299.182 where: short stacking energy: -547.522 Base-Backbone interact. energy: -0.863 local terms energy: -507.598263 where: bonds (distance) C4'-P energy: -91.806 bonds (distance) P-C4' energy: -102.372 flat angles C4'-P-C4' energy: -102.234 flat angles P-C4'-P energy: -73.148 tors. eta vs tors. theta energy: -138.039 Dist. restrs. and SS energy: 20.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1639.330793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.330793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.163221 (E_RNA) where: Base-Base interactions energy: -1178.093 where: short stacking energy: -502.228 Base-Backbone interact. energy: -1.025 local terms energy: -468.044570 where: bonds (distance) C4'-P energy: -80.894 bonds (distance) P-C4' energy: -84.445 flat angles C4'-P-C4' energy: -118.187 flat angles P-C4'-P energy: -71.426 tors. eta vs tors. theta energy: -113.093 Dist. restrs. and SS energy: 7.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1574.518196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.518196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.268589 (E_RNA) where: Base-Base interactions energy: -1125.857 where: short stacking energy: -467.214 Base-Backbone interact. energy: 1.727 local terms energy: -464.139093 where: bonds (distance) C4'-P energy: -101.959 bonds (distance) P-C4' energy: -91.243 flat angles C4'-P-C4' energy: -99.363 flat angles P-C4'-P energy: -72.387 tors. eta vs tors. theta energy: -99.186 Dist. restrs. and SS energy: 13.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1533.768335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.768335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.408138 (E_RNA) where: Base-Base interactions energy: -1099.107 where: short stacking energy: -434.609 Base-Backbone interact. energy: 1.134 local terms energy: -445.435729 where: bonds (distance) C4'-P energy: -95.905 bonds (distance) P-C4' energy: -102.280 flat angles C4'-P-C4' energy: -86.465 flat angles P-C4'-P energy: -55.187 tors. eta vs tors. theta energy: -105.600 Dist. restrs. and SS energy: 9.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1449.767194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.767194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.762044 (E_RNA) where: Base-Base interactions energy: -1037.819 where: short stacking energy: -444.960 Base-Backbone interact. energy: -2.991 local terms energy: -422.952028 where: bonds (distance) C4'-P energy: -88.493 bonds (distance) P-C4' energy: -88.278 flat angles C4'-P-C4' energy: -82.009 flat angles P-C4'-P energy: -55.868 tors. eta vs tors. theta energy: -108.303 Dist. restrs. and SS energy: 13.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1481.187320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.187320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.866849 (E_RNA) where: Base-Base interactions energy: -1086.679 where: short stacking energy: -451.634 Base-Backbone interact. energy: 0.352 local terms energy: -411.540363 where: bonds (distance) C4'-P energy: -77.767 bonds (distance) P-C4' energy: -77.901 flat angles C4'-P-C4' energy: -91.309 flat angles P-C4'-P energy: -69.106 tors. eta vs tors. theta energy: -95.458 Dist. restrs. and SS energy: 16.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2058.923858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.923858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.982840 (E_RNA) where: Base-Base interactions energy: -1470.594 where: short stacking energy: -628.625 Base-Backbone interact. energy: -0.882 local terms energy: -598.507210 where: bonds (distance) C4'-P energy: -117.105 bonds (distance) P-C4' energy: -106.469 flat angles C4'-P-C4' energy: -128.453 flat angles P-C4'-P energy: -82.890 tors. eta vs tors. theta energy: -163.590 Dist. restrs. and SS energy: 11.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1969.901629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.901629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.165441 (E_RNA) where: Base-Base interactions energy: -1406.800 where: short stacking energy: -609.743 Base-Backbone interact. energy: -2.673 local terms energy: -575.692313 where: bonds (distance) C4'-P energy: -100.475 bonds (distance) P-C4' energy: -106.840 flat angles C4'-P-C4' energy: -131.610 flat angles P-C4'-P energy: -84.160 tors. eta vs tors. theta energy: -152.607 Dist. restrs. and SS energy: 15.264 (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: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1846.719431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.719431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.637042 (E_RNA) where: Base-Base interactions energy: -1296.768 where: short stacking energy: -547.145 Base-Backbone interact. energy: -3.542 local terms energy: -559.327523 where: bonds (distance) C4'-P energy: -102.121 bonds (distance) P-C4' energy: -118.949 flat angles C4'-P-C4' energy: -128.359 flat angles P-C4'-P energy: -71.266 tors. eta vs tors. theta energy: -138.633 Dist. restrs. and SS energy: 12.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1783.167737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.167737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.737705 (E_RNA) where: Base-Base interactions energy: -1282.433 where: short stacking energy: -537.360 Base-Backbone interact. energy: -1.754 local terms energy: -505.550979 where: bonds (distance) C4'-P energy: -80.886 bonds (distance) P-C4' energy: -113.909 flat angles C4'-P-C4' energy: -110.283 flat angles P-C4'-P energy: -70.731 tors. eta vs tors. theta energy: -129.742 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1773.406216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.406216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.490449 (E_RNA) where: Base-Base interactions energy: -1271.818 where: short stacking energy: -528.519 Base-Backbone interact. energy: 0.280 local terms energy: -513.953064 where: bonds (distance) C4'-P energy: -107.752 bonds (distance) P-C4' energy: -97.588 flat angles C4'-P-C4' energy: -112.520 flat angles P-C4'-P energy: -69.789 tors. eta vs tors. theta energy: -126.304 Dist. restrs. and SS energy: 12.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1605.790479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.790479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.739680 (E_RNA) where: Base-Base interactions energy: -1137.689 where: short stacking energy: -493.162 Base-Backbone interact. energy: -1.989 local terms energy: -481.061207 where: bonds (distance) C4'-P energy: -97.889 bonds (distance) P-C4' energy: -87.260 flat angles C4'-P-C4' energy: -109.037 flat angles P-C4'-P energy: -68.227 tors. eta vs tors. theta energy: -118.648 Dist. restrs. and SS energy: 14.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1608.874785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.874785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.751923 (E_RNA) where: Base-Base interactions energy: -1162.138 where: short stacking energy: -467.814 Base-Backbone interact. energy: -2.750 local terms energy: -452.863983 where: bonds (distance) C4'-P energy: -84.562 bonds (distance) P-C4' energy: -93.577 flat angles C4'-P-C4' energy: -104.119 flat angles P-C4'-P energy: -64.156 tors. eta vs tors. theta energy: -106.449 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1539.792564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.792564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.135816 (E_RNA) where: Base-Base interactions energy: -1076.708 where: short stacking energy: -447.100 Base-Backbone interact. energy: 0.211 local terms energy: -476.638515 where: bonds (distance) C4'-P energy: -94.829 bonds (distance) P-C4' energy: -95.124 flat angles C4'-P-C4' energy: -98.919 flat angles P-C4'-P energy: -79.837 tors. eta vs tors. theta energy: -107.929 Dist. restrs. and SS energy: 13.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1459.968591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.968591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.828372 (E_RNA) where: Base-Base interactions energy: -1064.831 where: short stacking energy: -446.650 Base-Backbone interact. energy: -2.998 local terms energy: -412.000047 where: bonds (distance) C4'-P energy: -81.770 bonds (distance) P-C4' energy: -87.456 flat angles C4'-P-C4' energy: -92.295 flat angles P-C4'-P energy: -51.288 tors. eta vs tors. theta energy: -99.192 Dist. restrs. and SS energy: 19.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1417.371439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.371439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.405481 (E_RNA) where: Base-Base interactions energy: -991.435 where: short stacking energy: -394.718 Base-Backbone interact. energy: 0.162 local terms energy: -444.132730 where: bonds (distance) C4'-P energy: -105.148 bonds (distance) P-C4' energy: -80.249 flat angles C4'-P-C4' energy: -100.048 flat angles P-C4'-P energy: -57.494 tors. eta vs tors. theta energy: -101.193 Dist. restrs. and SS energy: 18.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2059.269393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.269393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.888664 (E_RNA) where: Base-Base interactions energy: -1480.810 where: short stacking energy: -612.423 Base-Backbone interact. energy: -1.104 local terms energy: -588.974606 where: bonds (distance) C4'-P energy: -100.944 bonds (distance) P-C4' energy: -121.119 flat angles C4'-P-C4' energy: -123.214 flat angles P-C4'-P energy: -81.967 tors. eta vs tors. theta energy: -161.732 Dist. restrs. and SS energy: 11.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1954.129852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.129852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.429271 (E_RNA) where: Base-Base interactions energy: -1398.292 where: short stacking energy: -562.180 Base-Backbone interact. energy: -2.372 local terms energy: -566.765365 where: bonds (distance) C4'-P energy: -97.806 bonds (distance) P-C4' energy: -114.385 flat angles C4'-P-C4' energy: -126.649 flat angles P-C4'-P energy: -73.502 tors. eta vs tors. theta energy: -154.423 Dist. restrs. and SS energy: 13.299 (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: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1826.770441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.770441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.204029 (E_RNA) where: Base-Base interactions energy: -1298.354 where: short stacking energy: -547.760 Base-Backbone interact. energy: -0.066 local terms energy: -537.783796 where: bonds (distance) C4'-P energy: -101.739 bonds (distance) P-C4' energy: -115.355 flat angles C4'-P-C4' energy: -111.064 flat angles P-C4'-P energy: -74.418 tors. eta vs tors. theta energy: -135.208 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: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1852.355168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.355168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.674231 (E_RNA) where: Base-Base interactions energy: -1314.111 where: short stacking energy: -549.377 Base-Backbone interact. energy: -4.881 local terms energy: -547.682141 where: bonds (distance) C4'-P energy: -106.479 bonds (distance) P-C4' energy: -102.732 flat angles C4'-P-C4' energy: -111.680 flat angles P-C4'-P energy: -84.547 tors. eta vs tors. theta energy: -142.243 Dist. restrs. and SS energy: 14.319 (S_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: 36 Temperature: 1.100000 Total energy: -1797.687392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.687392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.531715 (E_RNA) where: Base-Base interactions energy: -1284.059 where: short stacking energy: -527.790 Base-Backbone interact. energy: -2.771 local terms energy: -518.701189 where: bonds (distance) C4'-P energy: -94.411 bonds (distance) P-C4' energy: -113.880 flat angles C4'-P-C4' energy: -108.097 flat angles P-C4'-P energy: -73.969 tors. eta vs tors. theta energy: -128.345 Dist. restrs. and SS energy: 7.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1605.839145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.839145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.878552 (E_RNA) where: Base-Base interactions energy: -1139.020 where: short stacking energy: -468.205 Base-Backbone interact. energy: -1.343 local terms energy: -481.515018 where: bonds (distance) C4'-P energy: -85.771 bonds (distance) P-C4' energy: -100.188 flat angles C4'-P-C4' energy: -102.675 flat angles P-C4'-P energy: -77.840 tors. eta vs tors. theta energy: -115.041 Dist. restrs. and SS energy: 16.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1658.086584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.086584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.796234 (E_RNA) where: Base-Base interactions energy: -1208.780 where: short stacking energy: -517.402 Base-Backbone interact. energy: 1.864 local terms energy: -462.879853 where: bonds (distance) C4'-P energy: -101.132 bonds (distance) P-C4' energy: -88.060 flat angles C4'-P-C4' energy: -91.472 flat angles P-C4'-P energy: -64.669 tors. eta vs tors. theta energy: -117.548 Dist. restrs. and SS energy: 11.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1533.256739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.256739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.244076 (E_RNA) where: Base-Base interactions energy: -1099.346 where: short stacking energy: -457.936 Base-Backbone interact. energy: -1.974 local terms energy: -451.923201 where: bonds (distance) C4'-P energy: -80.309 bonds (distance) P-C4' energy: -93.984 flat angles C4'-P-C4' energy: -95.983 flat angles P-C4'-P energy: -66.134 tors. eta vs tors. theta energy: -115.513 Dist. restrs. and SS energy: 19.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1423.821705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.821705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.552735 (E_RNA) where: Base-Base interactions energy: -1029.980 where: short stacking energy: -426.150 Base-Backbone interact. energy: 8.130 local terms energy: -421.702341 where: bonds (distance) C4'-P energy: -73.353 bonds (distance) P-C4' energy: -87.572 flat angles C4'-P-C4' energy: -89.009 flat angles P-C4'-P energy: -75.228 tors. eta vs tors. theta energy: -96.540 Dist. restrs. and SS energy: 19.731 (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: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1407.674125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.674125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.487196 (E_RNA) where: Base-Base interactions energy: -1012.287 where: short stacking energy: -426.631 Base-Backbone interact. energy: -0.652 local terms energy: -410.549177 where: bonds (distance) C4'-P energy: -69.098 bonds (distance) P-C4' energy: -87.986 flat angles C4'-P-C4' energy: -85.072 flat angles P-C4'-P energy: -67.539 tors. eta vs tors. theta energy: -100.854 Dist. restrs. and SS energy: 15.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2052.284661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.284661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.973334 (E_RNA) where: Base-Base interactions energy: -1493.678 where: short stacking energy: -599.998 Base-Backbone interact. energy: -4.145 local terms energy: -568.150244 where: bonds (distance) C4'-P energy: -108.330 bonds (distance) P-C4' energy: -113.816 flat angles C4'-P-C4' energy: -120.538 flat angles P-C4'-P energy: -73.076 tors. eta vs tors. theta energy: -152.390 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: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1957.479006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.479006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.736410 (E_RNA) where: Base-Base interactions energy: -1404.738 where: short stacking energy: -602.323 Base-Backbone interact. energy: -2.314 local terms energy: -562.683607 where: bonds (distance) C4'-P energy: -87.277 bonds (distance) P-C4' energy: -111.165 flat angles C4'-P-C4' energy: -130.752 flat angles P-C4'-P energy: -71.950 tors. eta vs tors. theta energy: -161.539 Dist. restrs. and SS energy: 12.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1863.620889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.620889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.755580 (E_RNA) where: Base-Base interactions energy: -1333.540 where: short stacking energy: -532.485 Base-Backbone interact. energy: -0.875 local terms energy: -536.340806 where: bonds (distance) C4'-P energy: -118.680 bonds (distance) P-C4' energy: -88.470 flat angles C4'-P-C4' energy: -117.326 flat angles P-C4'-P energy: -74.276 tors. eta vs tors. theta energy: -137.589 Dist. restrs. and SS energy: 7.135 (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: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1881.787353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.787353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.219591 (E_RNA) where: Base-Base interactions energy: -1341.146 where: short stacking energy: -572.758 Base-Backbone interact. energy: -3.057 local terms energy: -550.017215 where: bonds (distance) C4'-P energy: -89.258 bonds (distance) P-C4' energy: -109.444 flat angles C4'-P-C4' energy: -124.703 flat angles P-C4'-P energy: -73.130 tors. eta vs tors. theta energy: -153.483 Dist. restrs. and SS energy: 12.432 (S_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: 37 Temperature: 1.100000 Total energy: -1817.471188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.471188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.401004 (E_RNA) where: Base-Base interactions energy: -1315.999 where: short stacking energy: -551.822 Base-Backbone interact. energy: 1.384 local terms energy: -516.785661 where: bonds (distance) C4'-P energy: -98.330 bonds (distance) P-C4' energy: -100.501 flat angles C4'-P-C4' energy: -104.197 flat angles P-C4'-P energy: -75.604 tors. eta vs tors. theta energy: -138.153 Dist. restrs. and SS energy: 13.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1689.677493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.677493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.135540 (E_RNA) where: Base-Base interactions energy: -1218.616 where: short stacking energy: -520.026 Base-Backbone interact. energy: 3.316 local terms energy: -482.834903 where: bonds (distance) C4'-P energy: -97.471 bonds (distance) P-C4' energy: -88.372 flat angles C4'-P-C4' energy: -99.051 flat angles P-C4'-P energy: -68.819 tors. eta vs tors. theta energy: -129.123 Dist. restrs. and SS energy: 8.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1632.334171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.334171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.332378 (E_RNA) where: Base-Base interactions energy: -1148.829 where: short stacking energy: -519.219 Base-Backbone interact. energy: 3.850 local terms energy: -500.353452 where: bonds (distance) C4'-P energy: -103.662 bonds (distance) P-C4' energy: -90.817 flat angles C4'-P-C4' energy: -102.963 flat angles P-C4'-P energy: -72.536 tors. eta vs tors. theta energy: -130.376 Dist. restrs. and SS energy: 12.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1548.603380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.603380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.802070 (E_RNA) where: Base-Base interactions energy: -1093.776 where: short stacking energy: -453.790 Base-Backbone interact. energy: -1.377 local terms energy: -462.648942 where: bonds (distance) C4'-P energy: -99.254 bonds (distance) P-C4' energy: -108.955 flat angles C4'-P-C4' energy: -89.743 flat angles P-C4'-P energy: -50.439 tors. eta vs tors. theta energy: -114.258 Dist. restrs. and SS energy: 9.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1417.797406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.797406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.595896 (E_RNA) where: Base-Base interactions energy: -1042.638 where: short stacking energy: -463.396 Base-Backbone interact. energy: 5.151 local terms energy: -412.109039 where: bonds (distance) C4'-P energy: -75.408 bonds (distance) P-C4' energy: -68.454 flat angles C4'-P-C4' energy: -96.858 flat angles P-C4'-P energy: -62.527 tors. eta vs tors. theta energy: -108.862 Dist. restrs. and SS energy: 31.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1415.048077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.048077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.427038 (E_RNA) where: Base-Base interactions energy: -1050.466 where: short stacking energy: -448.306 Base-Backbone interact. energy: 3.772 local terms energy: -387.733838 where: bonds (distance) C4'-P energy: -65.602 bonds (distance) P-C4' energy: -72.198 flat angles C4'-P-C4' energy: -95.252 flat angles P-C4'-P energy: -49.697 tors. eta vs tors. theta energy: -104.984 Dist. restrs. and SS energy: 19.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2055.499274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.499274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.057109 (E_RNA) where: Base-Base interactions energy: -1472.146 where: short stacking energy: -610.450 Base-Backbone interact. energy: 2.768 local terms energy: -599.678978 where: bonds (distance) C4'-P energy: -110.383 bonds (distance) P-C4' energy: -116.863 flat angles C4'-P-C4' energy: -124.534 flat angles P-C4'-P energy: -85.808 tors. eta vs tors. theta energy: -162.092 Dist. restrs. and SS energy: 13.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1991.446347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.446347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.562396 (E_RNA) where: Base-Base interactions energy: -1406.929 where: short stacking energy: -602.389 Base-Backbone interact. energy: -1.071 local terms energy: -594.562972 where: bonds (distance) C4'-P energy: -104.183 bonds (distance) P-C4' energy: -120.647 flat angles C4'-P-C4' energy: -118.403 flat angles P-C4'-P energy: -94.095 tors. eta vs tors. theta energy: -157.234 Dist. restrs. and SS energy: 11.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1901.166941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.166941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.219722 (E_RNA) where: Base-Base interactions energy: -1364.678 where: short stacking energy: -576.947 Base-Backbone interact. energy: -3.590 local terms energy: -548.951081 where: bonds (distance) C4'-P energy: -101.082 bonds (distance) P-C4' energy: -108.378 flat angles C4'-P-C4' energy: -115.136 flat angles P-C4'-P energy: -85.243 tors. eta vs tors. theta energy: -139.112 Dist. restrs. and SS energy: 16.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1821.455027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.455027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.550121 (E_RNA) where: Base-Base interactions energy: -1320.322 where: short stacking energy: -546.997 Base-Backbone interact. energy: -1.220 local terms energy: -507.007761 where: bonds (distance) C4'-P energy: -88.822 bonds (distance) P-C4' energy: -99.549 flat angles C4'-P-C4' energy: -111.549 flat angles P-C4'-P energy: -75.836 tors. eta vs tors. theta energy: -131.250 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: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1855.867756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.867756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.291672 (E_RNA) where: Base-Base interactions energy: -1361.035 where: short stacking energy: -575.833 Base-Backbone interact. energy: -0.620 local terms energy: -507.636520 where: bonds (distance) C4'-P energy: -103.775 bonds (distance) P-C4' energy: -90.449 flat angles C4'-P-C4' energy: -108.652 flat angles P-C4'-P energy: -58.142 tors. eta vs tors. theta energy: -146.619 Dist. restrs. and SS energy: 13.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1677.195466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.195466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.679767 (E_RNA) where: Base-Base interactions energy: -1208.322 where: short stacking energy: -478.390 Base-Backbone interact. energy: 2.101 local terms energy: -482.458941 where: bonds (distance) C4'-P energy: -108.645 bonds (distance) P-C4' energy: -85.476 flat angles C4'-P-C4' energy: -119.187 flat angles P-C4'-P energy: -63.741 tors. eta vs tors. theta energy: -105.410 Dist. restrs. and SS energy: 11.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1594.377312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.377312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.436160 (E_RNA) where: Base-Base interactions energy: -1127.360 where: short stacking energy: -494.022 Base-Backbone interact. energy: -2.042 local terms energy: -478.034191 where: bonds (distance) C4'-P energy: -85.845 bonds (distance) P-C4' energy: -107.681 flat angles C4'-P-C4' energy: -99.551 flat angles P-C4'-P energy: -63.075 tors. eta vs tors. theta energy: -121.882 Dist. restrs. and SS energy: 13.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1509.671668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.671668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.013229 (E_RNA) where: Base-Base interactions energy: -1058.084 where: short stacking energy: -420.568 Base-Backbone interact. energy: 2.110 local terms energy: -466.039677 where: bonds (distance) C4'-P energy: -90.875 bonds (distance) P-C4' energy: -97.167 flat angles C4'-P-C4' energy: -100.869 flat angles P-C4'-P energy: -83.473 tors. eta vs tors. theta energy: -93.655 Dist. restrs. and SS energy: 12.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1534.613639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.613639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.275573 (E_RNA) where: Base-Base interactions energy: -1109.253 where: short stacking energy: -477.191 Base-Backbone interact. energy: 0.978 local terms energy: -439.000222 where: bonds (distance) C4'-P energy: -88.878 bonds (distance) P-C4' energy: -91.718 flat angles C4'-P-C4' energy: -97.987 flat angles P-C4'-P energy: -56.129 tors. eta vs tors. theta energy: -104.289 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: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1398.694305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.694305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.533564 (E_RNA) where: Base-Base interactions energy: -1010.500 where: short stacking energy: -439.224 Base-Backbone interact. energy: 10.806 local terms energy: -419.840380 where: bonds (distance) C4'-P energy: -92.520 bonds (distance) P-C4' energy: -73.681 flat angles C4'-P-C4' energy: -99.956 flat angles P-C4'-P energy: -56.761 tors. eta vs tors. theta energy: -96.922 Dist. restrs. and SS energy: 20.839 (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: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2044.118947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.118947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.223978 (E_RNA) where: Base-Base interactions energy: -1455.941 where: short stacking energy: -619.431 Base-Backbone interact. energy: -1.465 local terms energy: -600.818277 where: bonds (distance) C4'-P energy: -117.014 bonds (distance) P-C4' energy: -116.221 flat angles C4'-P-C4' energy: -122.271 flat angles P-C4'-P energy: -87.301 tors. eta vs tors. theta energy: -158.011 Dist. restrs. and SS energy: 14.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1979.989797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.989797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.246197 (E_RNA) where: Base-Base interactions energy: -1423.652 where: short stacking energy: -598.149 Base-Backbone interact. energy: -3.726 local terms energy: -561.868672 where: bonds (distance) C4'-P energy: -101.833 bonds (distance) P-C4' energy: -113.120 flat angles C4'-P-C4' energy: -117.427 flat angles P-C4'-P energy: -75.851 tors. eta vs tors. theta energy: -153.637 Dist. restrs. and SS energy: 9.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1883.121378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.121378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.757407 (E_RNA) where: Base-Base interactions energy: -1355.137 where: short stacking energy: -584.885 Base-Backbone interact. energy: -1.725 local terms energy: -542.896037 where: bonds (distance) C4'-P energy: -101.592 bonds (distance) P-C4' energy: -111.516 flat angles C4'-P-C4' energy: -111.471 flat angles P-C4'-P energy: -72.493 tors. eta vs tors. theta energy: -145.822 Dist. restrs. and SS energy: 16.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1881.656443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.656443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.631588 (E_RNA) where: Base-Base interactions energy: -1337.996 where: short stacking energy: -535.402 Base-Backbone interact. energy: -2.277 local terms energy: -550.358569 where: bonds (distance) C4'-P energy: -108.320 bonds (distance) P-C4' energy: -111.103 flat angles C4'-P-C4' energy: -121.441 flat angles P-C4'-P energy: -72.194 tors. eta vs tors. theta energy: -137.300 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: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1766.102193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.102193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.267331 (E_RNA) where: Base-Base interactions energy: -1261.662 where: short stacking energy: -566.705 Base-Backbone interact. energy: -0.761 local terms energy: -516.844079 where: bonds (distance) C4'-P energy: -89.483 bonds (distance) P-C4' energy: -104.905 flat angles C4'-P-C4' energy: -115.481 flat angles P-C4'-P energy: -71.980 tors. eta vs tors. theta energy: -134.995 Dist. restrs. and SS energy: 13.165 (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: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1671.193846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.193846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.375376 (E_RNA) where: Base-Base interactions energy: -1198.501 where: short stacking energy: -491.318 Base-Backbone interact. energy: -3.125 local terms energy: -477.749067 where: bonds (distance) C4'-P energy: -91.375 bonds (distance) P-C4' energy: -84.589 flat angles C4'-P-C4' energy: -115.410 flat angles P-C4'-P energy: -74.839 tors. eta vs tors. theta energy: -111.536 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: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1592.782237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.782237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.627265 (E_RNA) where: Base-Base interactions energy: -1143.580 where: short stacking energy: -496.915 Base-Backbone interact. energy: -0.763 local terms energy: -456.284860 where: bonds (distance) C4'-P energy: -82.634 bonds (distance) P-C4' energy: -94.537 flat angles C4'-P-C4' energy: -114.020 flat angles P-C4'-P energy: -48.056 tors. eta vs tors. theta energy: -117.038 Dist. restrs. and SS energy: 7.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1572.902466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.902466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.300961 (E_RNA) where: Base-Base interactions energy: -1120.466 where: short stacking energy: -474.868 Base-Backbone interact. energy: 3.099 local terms energy: -470.933441 where: bonds (distance) C4'-P energy: -88.312 bonds (distance) P-C4' energy: -106.261 flat angles C4'-P-C4' energy: -103.437 flat angles P-C4'-P energy: -58.912 tors. eta vs tors. theta energy: -114.012 Dist. restrs. and SS energy: 15.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1491.366881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.366881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.173838 (E_RNA) where: Base-Base interactions energy: -1055.712 where: short stacking energy: -429.599 Base-Backbone interact. energy: -1.686 local terms energy: -447.776058 where: bonds (distance) C4'-P energy: -83.531 bonds (distance) P-C4' energy: -96.583 flat angles C4'-P-C4' energy: -105.197 flat angles P-C4'-P energy: -66.614 tors. eta vs tors. theta energy: -95.851 Dist. restrs. and SS energy: 13.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1457.050796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.050796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.038285 (E_RNA) where: Base-Base interactions energy: -1051.696 where: short stacking energy: -431.921 Base-Backbone interact. energy: -0.919 local terms energy: -416.423891 where: bonds (distance) C4'-P energy: -71.486 bonds (distance) P-C4' energy: -92.531 flat angles C4'-P-C4' energy: -82.476 flat angles P-C4'-P energy: -67.414 tors. eta vs tors. theta energy: -102.517 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: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2062.475680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.475680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.288583 (E_RNA) where: Base-Base interactions energy: -1461.385 where: short stacking energy: -615.477 Base-Backbone interact. energy: -1.393 local terms energy: -613.510334 where: bonds (distance) C4'-P energy: -108.176 bonds (distance) P-C4' energy: -114.689 flat angles C4'-P-C4' energy: -134.938 flat angles P-C4'-P energy: -94.981 tors. eta vs tors. theta energy: -160.727 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: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1986.476211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.476211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.424080 (E_RNA) where: Base-Base interactions energy: -1409.184 where: short stacking energy: -575.712 Base-Backbone interact. energy: -2.633 local terms energy: -585.607197 where: bonds (distance) C4'-P energy: -111.219 bonds (distance) P-C4' energy: -105.793 flat angles C4'-P-C4' energy: -135.101 flat angles P-C4'-P energy: -78.750 tors. eta vs tors. theta energy: -154.744 Dist. restrs. and SS energy: 10.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1948.908966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.908966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.218900 (E_RNA) where: Base-Base interactions energy: -1428.334 where: short stacking energy: -566.927 Base-Backbone interact. energy: 5.432 local terms energy: -535.317335 where: bonds (distance) C4'-P energy: -95.470 bonds (distance) P-C4' energy: -97.249 flat angles C4'-P-C4' energy: -121.893 flat angles P-C4'-P energy: -79.889 tors. eta vs tors. theta energy: -140.817 Dist. restrs. and SS energy: 9.310 (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: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1836.195204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.195204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.059584 (E_RNA) where: Base-Base interactions energy: -1314.214 where: short stacking energy: -527.716 Base-Backbone interact. energy: -1.846 local terms energy: -539.999050 where: bonds (distance) C4'-P energy: -106.815 bonds (distance) P-C4' energy: -100.730 flat angles C4'-P-C4' energy: -116.779 flat angles P-C4'-P energy: -75.779 tors. eta vs tors. theta energy: -139.896 Dist. restrs. and SS energy: 19.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1734.784682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.784682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.112653 (E_RNA) where: Base-Base interactions energy: -1242.854 where: short stacking energy: -519.663 Base-Backbone interact. energy: 9.049 local terms energy: -513.307200 where: bonds (distance) C4'-P energy: -103.511 bonds (distance) P-C4' energy: -94.651 flat angles C4'-P-C4' energy: -116.308 flat angles P-C4'-P energy: -73.490 tors. eta vs tors. theta energy: -125.348 Dist. restrs. and SS energy: 12.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1668.846785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.846785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.824603 (E_RNA) where: Base-Base interactions energy: -1194.215 where: short stacking energy: -478.185 Base-Backbone interact. energy: 1.494 local terms energy: -481.103075 where: bonds (distance) C4'-P energy: -83.007 bonds (distance) P-C4' energy: -93.323 flat angles C4'-P-C4' energy: -119.115 flat angles P-C4'-P energy: -72.826 tors. eta vs tors. theta energy: -112.832 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1585.587888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.587888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.061864 (E_RNA) where: Base-Base interactions energy: -1143.176 where: short stacking energy: -459.502 Base-Backbone interact. energy: -0.025 local terms energy: -452.861187 where: bonds (distance) C4'-P energy: -93.653 bonds (distance) P-C4' energy: -83.884 flat angles C4'-P-C4' energy: -103.508 flat angles P-C4'-P energy: -68.777 tors. eta vs tors. theta energy: -103.040 Dist. restrs. and SS energy: 10.474 (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: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1546.535845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.535845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.118790 (E_RNA) where: Base-Base interactions energy: -1100.971 where: short stacking energy: -453.477 Base-Backbone interact. energy: -1.637 local terms energy: -466.510562 where: bonds (distance) C4'-P energy: -77.320 bonds (distance) P-C4' energy: -90.044 flat angles C4'-P-C4' energy: -111.918 flat angles P-C4'-P energy: -69.470 tors. eta vs tors. theta energy: -117.758 Dist. restrs. and SS energy: 22.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1503.031887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.031887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.966240 (E_RNA) where: Base-Base interactions energy: -1044.369 where: short stacking energy: -448.088 Base-Backbone interact. energy: -2.786 local terms energy: -470.810449 where: bonds (distance) C4'-P energy: -87.960 bonds (distance) P-C4' energy: -90.560 flat angles C4'-P-C4' energy: -103.701 flat angles P-C4'-P energy: -72.219 tors. eta vs tors. theta energy: -116.371 Dist. restrs. and SS energy: 14.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1426.939820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.939820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.778300 (E_RNA) where: Base-Base interactions energy: -1024.206 where: short stacking energy: -418.828 Base-Backbone interact. energy: 2.386 local terms energy: -418.958529 where: bonds (distance) C4'-P energy: -87.366 bonds (distance) P-C4' energy: -75.805 flat angles C4'-P-C4' energy: -103.064 flat angles P-C4'-P energy: -60.943 tors. eta vs tors. theta energy: -91.781 Dist. restrs. and SS energy: 13.838 (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: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2009.509160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.509160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.329777 (E_RNA) where: Base-Base interactions energy: -1432.803 where: short stacking energy: -593.923 Base-Backbone interact. energy: -4.707 local terms energy: -587.819362 where: bonds (distance) C4'-P energy: -113.352 bonds (distance) P-C4' energy: -109.426 flat angles C4'-P-C4' energy: -130.957 flat angles P-C4'-P energy: -80.324 tors. eta vs tors. theta energy: -153.761 Dist. restrs. and SS energy: 15.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2029.704484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.704484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.468925 (E_RNA) where: Base-Base interactions energy: -1481.573 where: short stacking energy: -602.929 Base-Backbone interact. energy: 0.425 local terms energy: -557.320987 where: bonds (distance) C4'-P energy: -105.756 bonds (distance) P-C4' energy: -100.122 flat angles C4'-P-C4' energy: -111.234 flat angles P-C4'-P energy: -83.822 tors. eta vs tors. theta energy: -156.388 Dist. restrs. and SS energy: 8.764 (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: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1943.627749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.627749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.879654 (E_RNA) where: Base-Base interactions energy: -1370.569 where: short stacking energy: -574.636 Base-Backbone interact. energy: -3.583 local terms energy: -577.727442 where: bonds (distance) C4'-P energy: -115.575 bonds (distance) P-C4' energy: -104.548 flat angles C4'-P-C4' energy: -124.545 flat angles P-C4'-P energy: -73.021 tors. eta vs tors. theta energy: -160.038 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: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1891.645652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.645652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.068674 (E_RNA) where: Base-Base interactions energy: -1335.739 where: short stacking energy: -543.897 Base-Backbone interact. energy: -3.742 local terms energy: -560.586981 where: bonds (distance) C4'-P energy: -102.763 bonds (distance) P-C4' energy: -113.586 flat angles C4'-P-C4' energy: -127.984 flat angles P-C4'-P energy: -67.220 tors. eta vs tors. theta energy: -149.034 Dist. restrs. and SS energy: 8.423 (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: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1756.426052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.426052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.000062 (E_RNA) where: Base-Base interactions energy: -1259.564 where: short stacking energy: -492.782 Base-Backbone interact. energy: -1.719 local terms energy: -505.717282 where: bonds (distance) C4'-P energy: -90.316 bonds (distance) P-C4' energy: -98.361 flat angles C4'-P-C4' energy: -123.371 flat angles P-C4'-P energy: -72.995 tors. eta vs tors. theta energy: -120.675 Dist. restrs. and SS energy: 10.574 (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: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1653.970955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.970955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.532774 (E_RNA) where: Base-Base interactions energy: -1184.541 where: short stacking energy: -490.654 Base-Backbone interact. energy: -2.508 local terms energy: -480.484083 where: bonds (distance) C4'-P energy: -88.330 bonds (distance) P-C4' energy: -101.884 flat angles C4'-P-C4' energy: -104.256 flat angles P-C4'-P energy: -68.894 tors. eta vs tors. theta energy: -117.120 Dist. restrs. and SS energy: 13.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1648.156972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.156972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.202970 (E_RNA) where: Base-Base interactions energy: -1180.508 where: short stacking energy: -500.114 Base-Backbone interact. energy: 1.812 local terms energy: -479.507041 where: bonds (distance) C4'-P energy: -86.242 bonds (distance) P-C4' energy: -96.307 flat angles C4'-P-C4' energy: -95.560 flat angles P-C4'-P energy: -70.850 tors. eta vs tors. theta energy: -130.549 Dist. restrs. and SS energy: 10.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1595.078470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.078470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.061428 (E_RNA) where: Base-Base interactions energy: -1141.963 where: short stacking energy: -504.720 Base-Backbone interact. energy: 1.922 local terms energy: -471.021086 where: bonds (distance) C4'-P energy: -75.282 bonds (distance) P-C4' energy: -97.016 flat angles C4'-P-C4' energy: -103.753 flat angles P-C4'-P energy: -66.487 tors. eta vs tors. theta energy: -128.483 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: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1496.467418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.467418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.533954 (E_RNA) where: Base-Base interactions energy: -1071.431 where: short stacking energy: -457.386 Base-Backbone interact. energy: 1.325 local terms energy: -435.428207 where: bonds (distance) C4'-P energy: -84.134 bonds (distance) P-C4' energy: -84.681 flat angles C4'-P-C4' energy: -101.249 flat angles P-C4'-P energy: -56.132 tors. eta vs tors. theta energy: -109.232 Dist. restrs. and SS energy: 9.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1442.697867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.697867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.079736 (E_RNA) where: Base-Base interactions energy: -1038.161 where: short stacking energy: -422.865 Base-Backbone interact. energy: -0.728 local terms energy: -420.191259 where: bonds (distance) C4'-P energy: -83.429 bonds (distance) P-C4' energy: -88.651 flat angles C4'-P-C4' energy: -97.621 flat angles P-C4'-P energy: -57.858 tors. eta vs tors. theta energy: -92.633 Dist. restrs. and SS energy: 16.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2055.670038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.670038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.640744 (E_RNA) where: Base-Base interactions energy: -1462.005 where: short stacking energy: -618.068 Base-Backbone interact. energy: -2.818 local terms energy: -600.817998 where: bonds (distance) C4'-P energy: -112.984 bonds (distance) P-C4' energy: -108.215 flat angles C4'-P-C4' energy: -127.148 flat angles P-C4'-P energy: -85.037 tors. eta vs tors. theta energy: -167.434 Dist. restrs. and SS energy: 9.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1972.228148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.228148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.931066 (E_RNA) where: Base-Base interactions energy: -1401.104 where: short stacking energy: -591.289 Base-Backbone interact. energy: -4.468 local terms energy: -579.359638 where: bonds (distance) C4'-P energy: -105.381 bonds (distance) P-C4' energy: -105.030 flat angles C4'-P-C4' energy: -123.199 flat angles P-C4'-P energy: -85.776 tors. eta vs tors. theta energy: -159.972 Dist. restrs. and SS energy: 12.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1932.182037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.182037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.725060 (E_RNA) where: Base-Base interactions energy: -1388.974 where: short stacking energy: -570.717 Base-Backbone interact. energy: 1.779 local terms energy: -556.530393 where: bonds (distance) C4'-P energy: -87.600 bonds (distance) P-C4' energy: -103.219 flat angles C4'-P-C4' energy: -121.827 flat angles P-C4'-P energy: -93.403 tors. eta vs tors. theta energy: -150.481 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: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1838.463256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.463256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.365925 (E_RNA) where: Base-Base interactions energy: -1310.967 where: short stacking energy: -531.791 Base-Backbone interact. energy: -0.409 local terms energy: -537.990009 where: bonds (distance) C4'-P energy: -104.244 bonds (distance) P-C4' energy: -115.692 flat angles C4'-P-C4' energy: -115.820 flat angles P-C4'-P energy: -65.349 tors. eta vs tors. theta energy: -136.886 Dist. restrs. and SS energy: 10.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1718.218328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.218328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.611135 (E_RNA) where: Base-Base interactions energy: -1237.232 where: short stacking energy: -503.126 Base-Backbone interact. energy: -1.687 local terms energy: -487.692424 where: bonds (distance) C4'-P energy: -102.548 bonds (distance) P-C4' energy: -98.217 flat angles C4'-P-C4' energy: -99.542 flat angles P-C4'-P energy: -62.741 tors. eta vs tors. theta energy: -124.644 Dist. restrs. and SS energy: 8.393 (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: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1666.121582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.121582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.784318 (E_RNA) where: Base-Base interactions energy: -1181.450 where: short stacking energy: -515.303 Base-Backbone interact. energy: -2.982 local terms energy: -497.352301 where: bonds (distance) C4'-P energy: -99.743 bonds (distance) P-C4' energy: -99.026 flat angles C4'-P-C4' energy: -110.511 flat angles P-C4'-P energy: -49.943 tors. eta vs tors. theta energy: -138.130 Dist. restrs. and SS energy: 15.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1649.673408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.673408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.246875 (E_RNA) where: Base-Base interactions energy: -1170.581 where: short stacking energy: -514.148 Base-Backbone interact. energy: -2.524 local terms energy: -489.141455 where: bonds (distance) C4'-P energy: -99.627 bonds (distance) P-C4' energy: -76.040 flat angles C4'-P-C4' energy: -106.546 flat angles P-C4'-P energy: -87.250 tors. eta vs tors. theta energy: -119.678 Dist. restrs. and SS energy: 12.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1593.403564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.403564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.069060 (E_RNA) where: Base-Base interactions energy: -1134.192 where: short stacking energy: -472.182 Base-Backbone interact. energy: -1.959 local terms energy: -463.917750 where: bonds (distance) C4'-P energy: -70.079 bonds (distance) P-C4' energy: -94.574 flat angles C4'-P-C4' energy: -112.968 flat angles P-C4'-P energy: -68.703 tors. eta vs tors. theta energy: -117.593 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1483.924649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.924649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.671797 (E_RNA) where: Base-Base interactions energy: -1041.869 where: short stacking energy: -442.152 Base-Backbone interact. energy: 0.945 local terms energy: -456.747395 where: bonds (distance) C4'-P energy: -89.264 bonds (distance) P-C4' energy: -88.848 flat angles C4'-P-C4' energy: -101.518 flat angles P-C4'-P energy: -77.116 tors. eta vs tors. theta energy: -100.003 Dist. restrs. and SS energy: 13.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1504.786013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.786013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.942183 (E_RNA) where: Base-Base interactions energy: -1086.006 where: short stacking energy: -431.664 Base-Backbone interact. energy: -2.664 local terms energy: -432.272003 where: bonds (distance) C4'-P energy: -98.506 bonds (distance) P-C4' energy: -92.247 flat angles C4'-P-C4' energy: -91.840 flat angles P-C4'-P energy: -56.775 tors. eta vs tors. theta energy: -92.903 Dist. restrs. and SS energy: 16.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2071.146147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.146147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.451551 (E_RNA) where: Base-Base interactions energy: -1496.621 where: short stacking energy: -618.317 Base-Backbone interact. energy: -3.095 local terms energy: -580.735677 where: bonds (distance) C4'-P energy: -95.889 bonds (distance) P-C4' energy: -114.840 flat angles C4'-P-C4' energy: -126.390 flat angles P-C4'-P energy: -84.144 tors. eta vs tors. theta energy: -159.472 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: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1980.229820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.229820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.333872 (E_RNA) where: Base-Base interactions energy: -1389.497 where: short stacking energy: -583.763 Base-Backbone interact. energy: -2.270 local terms energy: -596.566958 where: bonds (distance) C4'-P energy: -111.054 bonds (distance) P-C4' energy: -113.062 flat angles C4'-P-C4' energy: -132.144 flat angles P-C4'-P energy: -78.437 tors. eta vs tors. theta energy: -161.870 Dist. restrs. and SS energy: 8.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1946.213375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.213375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.746160 (E_RNA) where: Base-Base interactions energy: -1390.646 where: short stacking energy: -570.703 Base-Backbone interact. energy: -3.201 local terms energy: -562.899297 where: bonds (distance) C4'-P energy: -102.447 bonds (distance) P-C4' energy: -97.984 flat angles C4'-P-C4' energy: -126.833 flat angles P-C4'-P energy: -86.342 tors. eta vs tors. theta energy: -149.294 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1842.630184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.630184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.850770 (E_RNA) where: Base-Base interactions energy: -1322.992 where: short stacking energy: -566.506 Base-Backbone interact. energy: -1.010 local terms energy: -542.848808 where: bonds (distance) C4'-P energy: -99.392 bonds (distance) P-C4' energy: -103.244 flat angles C4'-P-C4' energy: -123.750 flat angles P-C4'-P energy: -84.097 tors. eta vs tors. theta energy: -132.366 Dist. restrs. and SS energy: 24.221 (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: 43 Temperature: 1.100000 Total energy: -1760.550424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.550424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.315846 (E_RNA) where: Base-Base interactions energy: -1260.486 where: short stacking energy: -528.251 Base-Backbone interact. energy: -3.551 local terms energy: -504.278110 where: bonds (distance) C4'-P energy: -107.866 bonds (distance) P-C4' energy: -96.916 flat angles C4'-P-C4' energy: -97.667 flat angles P-C4'-P energy: -80.303 tors. eta vs tors. theta energy: -121.526 Dist. restrs. and SS energy: 7.765 (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: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1722.142303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.142303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.731592 (E_RNA) where: Base-Base interactions energy: -1214.845 where: short stacking energy: -501.148 Base-Backbone interact. energy: -0.178 local terms energy: -515.708687 where: bonds (distance) C4'-P energy: -102.676 bonds (distance) P-C4' energy: -104.780 flat angles C4'-P-C4' energy: -111.394 flat angles P-C4'-P energy: -73.653 tors. eta vs tors. theta energy: -123.205 Dist. restrs. and SS energy: 8.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1600.751721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.751721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.278213 (E_RNA) where: Base-Base interactions energy: -1127.349 where: short stacking energy: -474.079 Base-Backbone interact. energy: -0.557 local terms energy: -486.372560 where: bonds (distance) C4'-P energy: -95.796 bonds (distance) P-C4' energy: -97.089 flat angles C4'-P-C4' energy: -111.397 flat angles P-C4'-P energy: -65.179 tors. eta vs tors. theta energy: -116.910 Dist. restrs. and SS energy: 13.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1591.557622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.557622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.467052 (E_RNA) where: Base-Base interactions energy: -1153.805 where: short stacking energy: -485.180 Base-Backbone interact. energy: -1.276 local terms energy: -446.386594 where: bonds (distance) C4'-P energy: -96.443 bonds (distance) P-C4' energy: -89.121 flat angles C4'-P-C4' energy: -100.257 flat angles P-C4'-P energy: -52.591 tors. eta vs tors. theta energy: -107.975 Dist. restrs. and SS energy: 9.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1514.671205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.671205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.926939 (E_RNA) where: Base-Base interactions energy: -1105.992 where: short stacking energy: -479.292 Base-Backbone interact. energy: -1.459 local terms energy: -421.476227 where: bonds (distance) C4'-P energy: -84.548 bonds (distance) P-C4' energy: -69.830 flat angles C4'-P-C4' energy: -100.485 flat angles P-C4'-P energy: -48.953 tors. eta vs tors. theta energy: -117.661 Dist. restrs. and SS energy: 14.256 (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: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1489.683348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.683348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.791829 (E_RNA) where: Base-Base interactions energy: -1097.484 where: short stacking energy: -453.891 Base-Backbone interact. energy: 2.904 local terms energy: -410.212174 where: bonds (distance) C4'-P energy: -85.018 bonds (distance) P-C4' energy: -75.030 flat angles C4'-P-C4' energy: -105.448 flat angles P-C4'-P energy: -44.044 tors. eta vs tors. theta energy: -100.673 Dist. restrs. and SS energy: 15.108 (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: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2084.888733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.888733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.906429 (E_RNA) where: Base-Base interactions energy: -1511.607 where: short stacking energy: -636.263 Base-Backbone interact. energy: -2.182 local terms energy: -581.116888 where: bonds (distance) C4'-P energy: -95.420 bonds (distance) P-C4' energy: -99.671 flat angles C4'-P-C4' energy: -122.395 flat angles P-C4'-P energy: -98.028 tors. eta vs tors. theta energy: -165.603 Dist. restrs. and SS energy: 10.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1975.312200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.312200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.879381 (E_RNA) where: Base-Base interactions energy: -1410.703 where: short stacking energy: -597.171 Base-Backbone interact. energy: -2.842 local terms energy: -575.334039 where: bonds (distance) C4'-P energy: -99.533 bonds (distance) P-C4' energy: -114.986 flat angles C4'-P-C4' energy: -123.191 flat angles P-C4'-P energy: -79.458 tors. eta vs tors. theta energy: -158.165 Dist. restrs. and SS energy: 13.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1894.199792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.199792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.021784 (E_RNA) where: Base-Base interactions energy: -1345.709 where: short stacking energy: -575.055 Base-Backbone interact. energy: -3.228 local terms energy: -559.084738 where: bonds (distance) C4'-P energy: -97.442 bonds (distance) P-C4' energy: -114.517 flat angles C4'-P-C4' energy: -122.204 flat angles P-C4'-P energy: -79.386 tors. eta vs tors. theta energy: -145.536 Dist. restrs. and SS energy: 13.822 (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: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1809.069260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.069260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.093547 (E_RNA) where: Base-Base interactions energy: -1296.482 where: short stacking energy: -551.062 Base-Backbone interact. energy: -3.310 local terms energy: -529.301555 where: bonds (distance) C4'-P energy: -101.966 bonds (distance) P-C4' energy: -91.787 flat angles C4'-P-C4' energy: -121.505 flat angles P-C4'-P energy: -72.859 tors. eta vs tors. theta energy: -141.185 Dist. restrs. and SS energy: 20.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1734.007843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.007843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.919350 (E_RNA) where: Base-Base interactions energy: -1248.776 where: short stacking energy: -515.031 Base-Backbone interact. energy: -0.591 local terms energy: -495.551974 where: bonds (distance) C4'-P energy: -91.384 bonds (distance) P-C4' energy: -98.303 flat angles C4'-P-C4' energy: -115.264 flat angles P-C4'-P energy: -68.409 tors. eta vs tors. theta energy: -122.192 Dist. restrs. and SS energy: 10.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1720.080836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.080836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.940633 (E_RNA) where: Base-Base interactions energy: -1242.128 where: short stacking energy: -532.039 Base-Backbone interact. energy: -0.286 local terms energy: -481.526987 where: bonds (distance) C4'-P energy: -92.348 bonds (distance) P-C4' energy: -88.276 flat angles C4'-P-C4' energy: -103.009 flat angles P-C4'-P energy: -72.830 tors. eta vs tors. theta energy: -125.064 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1660.666327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.666327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.797870 (E_RNA) where: Base-Base interactions energy: -1153.165 where: short stacking energy: -505.031 Base-Backbone interact. energy: -0.953 local terms energy: -516.679321 where: bonds (distance) C4'-P energy: -98.253 bonds (distance) P-C4' energy: -99.509 flat angles C4'-P-C4' energy: -113.256 flat angles P-C4'-P energy: -70.914 tors. eta vs tors. theta energy: -134.747 Dist. restrs. and SS energy: 10.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1584.590465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.590465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.729531 (E_RNA) where: Base-Base interactions energy: -1145.764 where: short stacking energy: -459.266 Base-Backbone interact. energy: 7.435 local terms energy: -456.400586 where: bonds (distance) C4'-P energy: -96.421 bonds (distance) P-C4' energy: -100.936 flat angles C4'-P-C4' energy: -93.470 flat angles P-C4'-P energy: -70.166 tors. eta vs tors. theta energy: -95.407 Dist. restrs. and SS energy: 10.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1502.122084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.122084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.334648 (E_RNA) where: Base-Base interactions energy: -1080.795 where: short stacking energy: -452.751 Base-Backbone interact. energy: -1.623 local terms energy: -436.916431 where: bonds (distance) C4'-P energy: -82.088 bonds (distance) P-C4' energy: -85.313 flat angles C4'-P-C4' energy: -103.204 flat angles P-C4'-P energy: -55.124 tors. eta vs tors. theta energy: -111.188 Dist. restrs. and SS energy: 17.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1474.362739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.362739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.199904 (E_RNA) where: Base-Base interactions energy: -1055.180 where: short stacking energy: -444.012 Base-Backbone interact. energy: 0.223 local terms energy: -439.242667 where: bonds (distance) C4'-P energy: -94.467 bonds (distance) P-C4' energy: -88.862 flat angles C4'-P-C4' energy: -87.417 flat angles P-C4'-P energy: -71.316 tors. eta vs tors. theta energy: -97.180 Dist. restrs. and SS energy: 19.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2059.891015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.891015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.978712 (E_RNA) where: Base-Base interactions energy: -1469.447 where: short stacking energy: -602.805 Base-Backbone interact. energy: -1.076 local terms energy: -599.456386 where: bonds (distance) C4'-P energy: -110.124 bonds (distance) P-C4' energy: -128.859 flat angles C4'-P-C4' energy: -112.273 flat angles P-C4'-P energy: -85.758 tors. eta vs tors. theta energy: -162.441 Dist. restrs. and SS energy: 10.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1982.414231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.414231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.650996 (E_RNA) where: Base-Base interactions energy: -1412.021 where: short stacking energy: -588.821 Base-Backbone interact. energy: -3.188 local terms energy: -576.442227 where: bonds (distance) C4'-P energy: -114.232 bonds (distance) P-C4' energy: -109.741 flat angles C4'-P-C4' energy: -120.722 flat angles P-C4'-P energy: -74.630 tors. eta vs tors. theta energy: -157.117 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: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1870.780314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.780314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.225927 (E_RNA) where: Base-Base interactions energy: -1349.171 where: short stacking energy: -569.332 Base-Backbone interact. energy: -1.187 local terms energy: -532.867072 where: bonds (distance) C4'-P energy: -106.413 bonds (distance) P-C4' energy: -96.972 flat angles C4'-P-C4' energy: -111.229 flat angles P-C4'-P energy: -74.835 tors. eta vs tors. theta energy: -143.418 Dist. restrs. and SS energy: 12.446 (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: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1810.304413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.304413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.247132 (E_RNA) where: Base-Base interactions energy: -1283.450 where: short stacking energy: -527.588 Base-Backbone interact. energy: -3.193 local terms energy: -538.604203 where: bonds (distance) C4'-P energy: -98.677 bonds (distance) P-C4' energy: -104.312 flat angles C4'-P-C4' energy: -119.375 flat angles P-C4'-P energy: -82.844 tors. eta vs tors. theta energy: -133.396 Dist. restrs. and SS energy: 14.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1751.730745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.730745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.056855 (E_RNA) where: Base-Base interactions energy: -1264.205 where: short stacking energy: -536.162 Base-Backbone interact. energy: 2.602 local terms energy: -498.453951 where: bonds (distance) C4'-P energy: -89.593 bonds (distance) P-C4' energy: -104.889 flat angles C4'-P-C4' energy: -108.155 flat angles P-C4'-P energy: -71.248 tors. eta vs tors. theta energy: -124.569 Dist. restrs. and SS energy: 8.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1742.152207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.152207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.858019 (E_RNA) where: Base-Base interactions energy: -1236.695 where: short stacking energy: -523.339 Base-Backbone interact. energy: -2.455 local terms energy: -512.708639 where: bonds (distance) C4'-P energy: -96.248 bonds (distance) P-C4' energy: -90.749 flat angles C4'-P-C4' energy: -118.284 flat angles P-C4'-P energy: -72.904 tors. eta vs tors. theta energy: -134.524 Dist. restrs. and SS energy: 9.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1676.820551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.820551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.939838 (E_RNA) where: Base-Base interactions energy: -1159.715 where: short stacking energy: -500.143 Base-Backbone interact. energy: -2.907 local terms energy: -522.317334 where: bonds (distance) C4'-P energy: -108.493 bonds (distance) P-C4' energy: -74.946 flat angles C4'-P-C4' energy: -118.807 flat angles P-C4'-P energy: -78.459 tors. eta vs tors. theta energy: -141.613 Dist. restrs. and SS energy: 8.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1592.255215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.255215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.474619 (E_RNA) where: Base-Base interactions energy: -1151.882 where: short stacking energy: -462.225 Base-Backbone interact. energy: 4.374 local terms energy: -453.967216 where: bonds (distance) C4'-P energy: -91.912 bonds (distance) P-C4' energy: -103.180 flat angles C4'-P-C4' energy: -81.240 flat angles P-C4'-P energy: -61.307 tors. eta vs tors. theta energy: -116.329 Dist. restrs. and SS energy: 9.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1564.875657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.875657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.451905 (E_RNA) where: Base-Base interactions energy: -1122.256 where: short stacking energy: -457.719 Base-Backbone interact. energy: 3.219 local terms energy: -453.414699 where: bonds (distance) C4'-P energy: -83.303 bonds (distance) P-C4' energy: -109.082 flat angles C4'-P-C4' energy: -95.688 flat angles P-C4'-P energy: -47.342 tors. eta vs tors. theta energy: -117.999 Dist. restrs. and SS energy: 7.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1459.252912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.252912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.200713 (E_RNA) where: Base-Base interactions energy: -1048.630 where: short stacking energy: -428.343 Base-Backbone interact. energy: -1.549 local terms energy: -424.021727 where: bonds (distance) C4'-P energy: -81.102 bonds (distance) P-C4' energy: -93.227 flat angles C4'-P-C4' energy: -96.542 flat angles P-C4'-P energy: -62.782 tors. eta vs tors. theta energy: -90.369 Dist. restrs. and SS energy: 14.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2068.848096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.848096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.048790 (E_RNA) where: Base-Base interactions energy: -1499.106 where: short stacking energy: -622.591 Base-Backbone interact. energy: -2.239 local terms energy: -573.703829 where: bonds (distance) C4'-P energy: -97.573 bonds (distance) P-C4' energy: -92.120 flat angles C4'-P-C4' energy: -133.316 flat angles P-C4'-P energy: -102.181 tors. eta vs tors. theta energy: -148.514 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: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1961.585621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.585621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.182411 (E_RNA) where: Base-Base interactions energy: -1402.852 where: short stacking energy: -597.933 Base-Backbone interact. energy: -1.824 local terms energy: -570.506396 where: bonds (distance) C4'-P energy: -107.170 bonds (distance) P-C4' energy: -120.210 flat angles C4'-P-C4' energy: -117.854 flat angles P-C4'-P energy: -77.023 tors. eta vs tors. theta energy: -148.250 Dist. restrs. and SS energy: 13.597 (S_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: 46 Temperature: 1.000000 Total energy: -1922.235111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.235111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.360793 (E_RNA) where: Base-Base interactions energy: -1377.984 where: short stacking energy: -581.687 Base-Backbone interact. energy: -1.870 local terms energy: -554.507496 where: bonds (distance) C4'-P energy: -98.308 bonds (distance) P-C4' energy: -106.799 flat angles C4'-P-C4' energy: -117.777 flat angles P-C4'-P energy: -84.613 tors. eta vs tors. theta energy: -147.010 Dist. restrs. and SS energy: 12.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1813.704745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.704745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.978382 (E_RNA) where: Base-Base interactions energy: -1282.064 where: short stacking energy: -539.147 Base-Backbone interact. energy: 4.219 local terms energy: -545.133147 where: bonds (distance) C4'-P energy: -104.225 bonds (distance) P-C4' energy: -104.129 flat angles C4'-P-C4' energy: -117.136 flat angles P-C4'-P energy: -87.574 tors. eta vs tors. theta energy: -132.069 Dist. restrs. and SS energy: 9.274 (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: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1822.471806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.471806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.669356 (E_RNA) where: Base-Base interactions energy: -1296.643 where: short stacking energy: -531.871 Base-Backbone interact. energy: -2.126 local terms energy: -526.901025 where: bonds (distance) C4'-P energy: -88.062 bonds (distance) P-C4' energy: -103.555 flat angles C4'-P-C4' energy: -117.545 flat angles P-C4'-P energy: -79.239 tors. eta vs tors. theta energy: -138.500 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1708.656964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.656964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.506346 (E_RNA) where: Base-Base interactions energy: -1260.623 where: short stacking energy: -526.133 Base-Backbone interact. energy: 1.550 local terms energy: -460.433516 where: bonds (distance) C4'-P energy: -83.700 bonds (distance) P-C4' energy: -92.378 flat angles C4'-P-C4' energy: -106.468 flat angles P-C4'-P energy: -55.353 tors. eta vs tors. theta energy: -122.534 Dist. restrs. and SS energy: 10.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1685.189469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.189469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.770180 (E_RNA) where: Base-Base interactions energy: -1198.008 where: short stacking energy: -500.599 Base-Backbone interact. energy: 0.266 local terms energy: -497.028329 where: bonds (distance) C4'-P energy: -86.952 bonds (distance) P-C4' energy: -103.176 flat angles C4'-P-C4' energy: -106.867 flat angles P-C4'-P energy: -65.203 tors. eta vs tors. theta energy: -134.830 Dist. restrs. and SS energy: 9.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1591.832494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.832494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.311215 (E_RNA) where: Base-Base interactions energy: -1137.142 where: short stacking energy: -464.914 Base-Backbone interact. energy: -1.320 local terms energy: -459.848745 where: bonds (distance) C4'-P energy: -77.769 bonds (distance) P-C4' energy: -96.608 flat angles C4'-P-C4' energy: -107.745 flat angles P-C4'-P energy: -69.355 tors. eta vs tors. theta energy: -108.373 Dist. restrs. and SS energy: 6.479 (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: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1517.549811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.549811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.687232 (E_RNA) where: Base-Base interactions energy: -1114.425 where: short stacking energy: -473.190 Base-Backbone interact. energy: 4.182 local terms energy: -419.444256 where: bonds (distance) C4'-P energy: -82.196 bonds (distance) P-C4' energy: -106.791 flat angles C4'-P-C4' energy: -87.879 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -97.385 Dist. restrs. and SS energy: 12.137 (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: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1460.252857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.252857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.219514 (E_RNA) where: Base-Base interactions energy: -1050.127 where: short stacking energy: -432.321 Base-Backbone interact. energy: 1.404 local terms energy: -435.496472 where: bonds (distance) C4'-P energy: -92.839 bonds (distance) P-C4' energy: -84.886 flat angles C4'-P-C4' energy: -92.289 flat angles P-C4'-P energy: -56.402 tors. eta vs tors. theta energy: -109.080 Dist. restrs. and SS energy: 23.967 (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: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2080.725782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.725782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.674992 (E_RNA) where: Base-Base interactions energy: -1463.512 where: short stacking energy: -590.907 Base-Backbone interact. energy: -2.807 local terms energy: -621.355898 where: bonds (distance) C4'-P energy: -120.036 bonds (distance) P-C4' energy: -110.101 flat angles C4'-P-C4' energy: -129.118 flat angles P-C4'-P energy: -99.645 tors. eta vs tors. theta energy: -162.456 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1976.310790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.310790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.977412 (E_RNA) where: Base-Base interactions energy: -1423.802 where: short stacking energy: -602.092 Base-Backbone interact. energy: -0.481 local terms energy: -563.694711 where: bonds (distance) C4'-P energy: -90.665 bonds (distance) P-C4' energy: -106.693 flat angles C4'-P-C4' energy: -123.054 flat angles P-C4'-P energy: -82.716 tors. eta vs tors. theta energy: -160.567 Dist. restrs. and SS energy: 11.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1953.444769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.444769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.436841 (E_RNA) where: Base-Base interactions energy: -1413.630 where: short stacking energy: -607.817 Base-Backbone interact. energy: 0.203 local terms energy: -551.009230 where: bonds (distance) C4'-P energy: -93.813 bonds (distance) P-C4' energy: -103.134 flat angles C4'-P-C4' energy: -128.558 flat angles P-C4'-P energy: -78.161 tors. eta vs tors. theta energy: -147.343 Dist. restrs. and SS energy: 10.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1867.936123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.936123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.808221 (E_RNA) where: Base-Base interactions energy: -1310.641 where: short stacking energy: -560.070 Base-Backbone interact. energy: -1.265 local terms energy: -559.901812 where: bonds (distance) C4'-P energy: -98.659 bonds (distance) P-C4' energy: -108.907 flat angles C4'-P-C4' energy: -115.851 flat angles P-C4'-P energy: -89.653 tors. eta vs tors. theta energy: -146.832 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1701.823546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.823546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.481714 (E_RNA) where: Base-Base interactions energy: -1224.872 where: short stacking energy: -522.468 Base-Backbone interact. energy: -1.240 local terms energy: -495.370098 where: bonds (distance) C4'-P energy: -109.129 bonds (distance) P-C4' energy: -97.589 flat angles C4'-P-C4' energy: -107.604 flat angles P-C4'-P energy: -64.091 tors. eta vs tors. theta energy: -116.958 Dist. restrs. and SS energy: 19.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1692.078421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.078421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.206318 (E_RNA) where: Base-Base interactions energy: -1226.325 where: short stacking energy: -510.321 Base-Backbone interact. energy: -1.249 local terms energy: -476.632680 where: bonds (distance) C4'-P energy: -98.445 bonds (distance) P-C4' energy: -82.317 flat angles C4'-P-C4' energy: -94.775 flat angles P-C4'-P energy: -79.668 tors. eta vs tors. theta energy: -121.428 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: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1661.895633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.895633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.594630 (E_RNA) where: Base-Base interactions energy: -1204.268 where: short stacking energy: -516.232 Base-Backbone interact. energy: -0.945 local terms energy: -465.381493 where: bonds (distance) C4'-P energy: -65.453 bonds (distance) P-C4' energy: -98.774 flat angles C4'-P-C4' energy: -102.773 flat angles P-C4'-P energy: -71.540 tors. eta vs tors. theta energy: -126.842 Dist. restrs. and SS energy: 8.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1612.147012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.147012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.379851 (E_RNA) where: Base-Base interactions energy: -1182.869 where: short stacking energy: -482.472 Base-Backbone interact. energy: 1.980 local terms energy: -440.490386 where: bonds (distance) C4'-P energy: -81.754 bonds (distance) P-C4' energy: -71.326 flat angles C4'-P-C4' energy: -115.342 flat angles P-C4'-P energy: -57.763 tors. eta vs tors. theta energy: -114.306 Dist. restrs. and SS energy: 9.233 (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: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1546.935050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.935050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.134730 (E_RNA) where: Base-Base interactions energy: -1117.778 where: short stacking energy: -472.131 Base-Backbone interact. energy: -0.344 local terms energy: -437.013474 where: bonds (distance) C4'-P energy: -61.997 bonds (distance) P-C4' energy: -85.740 flat angles C4'-P-C4' energy: -110.643 flat angles P-C4'-P energy: -64.767 tors. eta vs tors. theta energy: -113.866 Dist. restrs. and SS energy: 8.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1423.313429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.313429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.314475 (E_RNA) where: Base-Base interactions energy: -1017.839 where: short stacking energy: -414.333 Base-Backbone interact. energy: -3.685 local terms energy: -414.791028 where: bonds (distance) C4'-P energy: -76.698 bonds (distance) P-C4' energy: -94.074 flat angles C4'-P-C4' energy: -88.787 flat angles P-C4'-P energy: -63.894 tors. eta vs tors. theta energy: -91.338 Dist. restrs. and SS energy: 13.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2076.352616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.352616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.950328 (E_RNA) where: Base-Base interactions energy: -1486.734 where: short stacking energy: -605.554 Base-Backbone interact. energy: -2.935 local terms energy: -592.281640 where: bonds (distance) C4'-P energy: -107.813 bonds (distance) P-C4' energy: -119.352 flat angles C4'-P-C4' energy: -120.350 flat angles P-C4'-P energy: -90.589 tors. eta vs tors. theta energy: -154.177 Dist. restrs. and SS energy: 5.598 (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: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2018.884882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.884882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.734274 (E_RNA) where: Base-Base interactions energy: -1458.540 where: short stacking energy: -607.140 Base-Backbone interact. energy: -0.836 local terms energy: -574.358023 where: bonds (distance) C4'-P energy: -106.206 bonds (distance) P-C4' energy: -117.085 flat angles C4'-P-C4' energy: -127.226 flat angles P-C4'-P energy: -65.138 tors. eta vs tors. theta energy: -158.702 Dist. restrs. and SS energy: 14.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1926.881933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.881933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.252774 (E_RNA) where: Base-Base interactions energy: -1364.967 where: short stacking energy: -567.242 Base-Backbone interact. energy: -4.333 local terms energy: -569.953266 where: bonds (distance) C4'-P energy: -111.353 bonds (distance) P-C4' energy: -104.643 flat angles C4'-P-C4' energy: -121.771 flat angles P-C4'-P energy: -89.976 tors. eta vs tors. theta energy: -142.210 Dist. restrs. and SS energy: 12.371 (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: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1868.784721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.784721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.831280 (E_RNA) where: Base-Base interactions energy: -1317.244 where: short stacking energy: -593.251 Base-Backbone interact. energy: -1.948 local terms energy: -553.639774 where: bonds (distance) C4'-P energy: -105.220 bonds (distance) P-C4' energy: -107.946 flat angles C4'-P-C4' energy: -114.552 flat angles P-C4'-P energy: -76.203 tors. eta vs tors. theta energy: -149.720 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1734.657136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.657136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.653609 (E_RNA) where: Base-Base interactions energy: -1242.465 where: short stacking energy: -501.327 Base-Backbone interact. energy: -3.943 local terms energy: -499.245955 where: bonds (distance) C4'-P energy: -104.553 bonds (distance) P-C4' energy: -98.464 flat angles C4'-P-C4' energy: -102.632 flat angles P-C4'-P energy: -69.999 tors. eta vs tors. theta energy: -123.597 Dist. restrs. and SS energy: 10.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1703.361409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.361409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.363275 (E_RNA) where: Base-Base interactions energy: -1241.338 where: short stacking energy: -536.903 Base-Backbone interact. energy: 13.334 local terms energy: -485.358677 where: bonds (distance) C4'-P energy: -96.051 bonds (distance) P-C4' energy: -79.271 flat angles C4'-P-C4' energy: -111.840 flat angles P-C4'-P energy: -69.073 tors. eta vs tors. theta energy: -129.123 Dist. restrs. and SS energy: 10.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1708.183690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.183690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.821442 (E_RNA) where: Base-Base interactions energy: -1231.706 where: short stacking energy: -511.102 Base-Backbone interact. energy: -4.009 local terms energy: -480.107191 where: bonds (distance) C4'-P energy: -89.976 bonds (distance) P-C4' energy: -98.919 flat angles C4'-P-C4' energy: -104.315 flat angles P-C4'-P energy: -58.443 tors. eta vs tors. theta energy: -128.455 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1633.388257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.388257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.182202 (E_RNA) where: Base-Base interactions energy: -1140.476 where: short stacking energy: -473.661 Base-Backbone interact. energy: -0.351 local terms energy: -497.354756 where: bonds (distance) C4'-P energy: -95.942 bonds (distance) P-C4' energy: -113.920 flat angles C4'-P-C4' energy: -109.593 flat angles P-C4'-P energy: -59.788 tors. eta vs tors. theta energy: -118.112 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1569.281235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.281235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.807457 (E_RNA) where: Base-Base interactions energy: -1125.375 where: short stacking energy: -476.304 Base-Backbone interact. energy: 1.668 local terms energy: -454.100141 where: bonds (distance) C4'-P energy: -88.862 bonds (distance) P-C4' energy: -80.963 flat angles C4'-P-C4' energy: -116.625 flat angles P-C4'-P energy: -47.527 tors. eta vs tors. theta energy: -120.122 Dist. restrs. and SS energy: 8.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1447.913775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.913775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.826577 (E_RNA) where: Base-Base interactions energy: -1050.728 where: short stacking energy: -437.092 Base-Backbone interact. energy: -2.025 local terms energy: -410.072935 where: bonds (distance) C4'-P energy: -82.545 bonds (distance) P-C4' energy: -78.529 flat angles C4'-P-C4' energy: -94.015 flat angles P-C4'-P energy: -53.802 tors. eta vs tors. theta energy: -101.183 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: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2065.662820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.662820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.091606 (E_RNA) where: Base-Base interactions energy: -1488.987 where: short stacking energy: -605.980 Base-Backbone interact. energy: -1.280 local terms energy: -585.824052 where: bonds (distance) C4'-P energy: -99.846 bonds (distance) P-C4' energy: -119.035 flat angles C4'-P-C4' energy: -118.848 flat angles P-C4'-P energy: -90.071 tors. eta vs tors. theta energy: -158.023 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: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2001.387792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.387792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.019152 (E_RNA) where: Base-Base interactions energy: -1430.614 where: short stacking energy: -610.174 Base-Backbone interact. energy: -1.058 local terms energy: -581.347453 where: bonds (distance) C4'-P energy: -117.055 bonds (distance) P-C4' energy: -100.516 flat angles C4'-P-C4' energy: -130.193 flat angles P-C4'-P energy: -79.533 tors. eta vs tors. theta energy: -154.051 Dist. restrs. and SS energy: 11.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1887.258731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.258731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.405729 (E_RNA) where: Base-Base interactions energy: -1339.689 where: short stacking energy: -583.330 Base-Backbone interact. energy: -3.018 local terms energy: -560.698834 where: bonds (distance) C4'-P energy: -99.433 bonds (distance) P-C4' energy: -114.274 flat angles C4'-P-C4' energy: -121.122 flat angles P-C4'-P energy: -78.271 tors. eta vs tors. theta energy: -147.600 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: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1857.949895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.949895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.397050 (E_RNA) where: Base-Base interactions energy: -1338.537 where: short stacking energy: -570.807 Base-Backbone interact. energy: -1.942 local terms energy: -524.918065 where: bonds (distance) C4'-P energy: -89.188 bonds (distance) P-C4' energy: -84.618 flat angles C4'-P-C4' energy: -120.046 flat angles P-C4'-P energy: -84.971 tors. eta vs tors. theta energy: -146.094 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1732.015754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.015754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.232791 (E_RNA) where: Base-Base interactions energy: -1248.664 where: short stacking energy: -505.238 Base-Backbone interact. energy: -3.510 local terms energy: -489.058248 where: bonds (distance) C4'-P energy: -92.567 bonds (distance) P-C4' energy: -103.802 flat angles C4'-P-C4' energy: -105.171 flat angles P-C4'-P energy: -74.087 tors. eta vs tors. theta energy: -113.432 Dist. restrs. and SS energy: 9.217 (S_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: 49 Temperature: 1.150000 Total energy: -1722.806624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.806624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.470751 (E_RNA) where: Base-Base interactions energy: -1221.276 where: short stacking energy: -509.056 Base-Backbone interact. energy: -2.853 local terms energy: -508.341750 where: bonds (distance) C4'-P energy: -103.060 bonds (distance) P-C4' energy: -90.438 flat angles C4'-P-C4' energy: -112.258 flat angles P-C4'-P energy: -85.479 tors. eta vs tors. theta energy: -117.107 Dist. restrs. and SS energy: 9.664 (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: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1641.373869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.373869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.201940 (E_RNA) where: Base-Base interactions energy: -1163.930 where: short stacking energy: -510.096 Base-Backbone interact. energy: 2.538 local terms energy: -495.809906 where: bonds (distance) C4'-P energy: -104.524 bonds (distance) P-C4' energy: -95.895 flat angles C4'-P-C4' energy: -106.798 flat angles P-C4'-P energy: -54.983 tors. eta vs tors. theta energy: -133.611 Dist. restrs. and SS energy: 15.828 (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: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1625.028933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.028933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.057807 (E_RNA) where: Base-Base interactions energy: -1132.862 where: short stacking energy: -481.708 Base-Backbone interact. energy: 1.606 local terms energy: -499.801662 where: bonds (distance) C4'-P energy: -98.083 bonds (distance) P-C4' energy: -111.681 flat angles C4'-P-C4' energy: -106.884 flat angles P-C4'-P energy: -84.065 tors. eta vs tors. theta energy: -99.089 Dist. restrs. and SS energy: 6.029 (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: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1582.607312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.607312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.948356 (E_RNA) where: Base-Base interactions energy: -1150.577 where: short stacking energy: -496.287 Base-Backbone interact. energy: 1.844 local terms energy: -439.215095 where: bonds (distance) C4'-P energy: -75.560 bonds (distance) P-C4' energy: -98.162 flat angles C4'-P-C4' energy: -95.353 flat angles P-C4'-P energy: -56.934 tors. eta vs tors. theta energy: -113.206 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1465.762634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.762634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.839188 (E_RNA) where: Base-Base interactions energy: -1043.456 where: short stacking energy: -439.850 Base-Backbone interact. energy: -1.635 local terms energy: -432.747665 where: bonds (distance) C4'-P energy: -94.484 bonds (distance) P-C4' energy: -76.167 flat angles C4'-P-C4' energy: -104.841 flat angles P-C4'-P energy: -63.856 tors. eta vs tors. theta energy: -93.399 Dist. restrs. and SS energy: 12.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2074.540466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.540466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.274751 (E_RNA) where: Base-Base interactions energy: -1487.652 where: short stacking energy: -621.577 Base-Backbone interact. energy: -1.598 local terms energy: -595.024692 where: bonds (distance) C4'-P energy: -105.631 bonds (distance) P-C4' energy: -103.869 flat angles C4'-P-C4' energy: -136.448 flat angles P-C4'-P energy: -91.339 tors. eta vs tors. theta energy: -157.738 Dist. restrs. and SS energy: 9.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2003.285641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.285641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.904648 (E_RNA) where: Base-Base interactions energy: -1440.566 where: short stacking energy: -598.015 Base-Backbone interact. energy: -5.553 local terms energy: -566.785128 where: bonds (distance) C4'-P energy: -111.790 bonds (distance) P-C4' energy: -99.129 flat angles C4'-P-C4' energy: -116.356 flat angles P-C4'-P energy: -89.541 tors. eta vs tors. theta energy: -149.969 Dist. restrs. and SS energy: 9.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1928.841566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.841566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.855177 (E_RNA) where: Base-Base interactions energy: -1366.923 where: short stacking energy: -582.517 Base-Backbone interact. energy: 0.652 local terms energy: -565.584491 where: bonds (distance) C4'-P energy: -111.504 bonds (distance) P-C4' energy: -96.720 flat angles C4'-P-C4' energy: -113.164 flat angles P-C4'-P energy: -88.129 tors. eta vs tors. theta energy: -156.068 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1849.285501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.285501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.957106 (E_RNA) where: Base-Base interactions energy: -1336.643 where: short stacking energy: -547.260 Base-Backbone interact. energy: 1.001 local terms energy: -520.315531 where: bonds (distance) C4'-P energy: -97.587 bonds (distance) P-C4' energy: -105.150 flat angles C4'-P-C4' energy: -113.495 flat angles P-C4'-P energy: -69.080 tors. eta vs tors. theta energy: -135.003 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1714.921840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.921840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.073824 (E_RNA) where: Base-Base interactions energy: -1229.513 where: short stacking energy: -503.619 Base-Backbone interact. energy: -2.946 local terms energy: -496.614044 where: bonds (distance) C4'-P energy: -89.582 bonds (distance) P-C4' energy: -97.853 flat angles C4'-P-C4' energy: -113.424 flat angles P-C4'-P energy: -64.969 tors. eta vs tors. theta energy: -130.786 Dist. restrs. and SS energy: 14.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1720.856589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.856589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.609484 (E_RNA) where: Base-Base interactions energy: -1200.457 where: short stacking energy: -518.514 Base-Backbone interact. energy: -2.200 local terms energy: -525.951731 where: bonds (distance) C4'-P energy: -90.644 bonds (distance) P-C4' energy: -106.036 flat angles C4'-P-C4' energy: -117.527 flat angles P-C4'-P energy: -70.212 tors. eta vs tors. theta energy: -141.533 Dist. restrs. and SS energy: 7.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1628.661329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.661329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.565185 (E_RNA) where: Base-Base interactions energy: -1157.936 where: short stacking energy: -489.560 Base-Backbone interact. energy: -2.785 local terms energy: -478.844004 where: bonds (distance) C4'-P energy: -94.490 bonds (distance) P-C4' energy: -93.010 flat angles C4'-P-C4' energy: -109.896 flat angles P-C4'-P energy: -65.851 tors. eta vs tors. theta energy: -115.596 Dist. restrs. and SS energy: 10.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1590.621190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.621190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.692953 (E_RNA) where: Base-Base interactions energy: -1145.065 where: short stacking energy: -482.783 Base-Backbone interact. energy: 0.842 local terms energy: -454.469704 where: bonds (distance) C4'-P energy: -89.644 bonds (distance) P-C4' energy: -91.250 flat angles C4'-P-C4' energy: -109.437 flat angles P-C4'-P energy: -49.124 tors. eta vs tors. theta energy: -115.014 Dist. restrs. and SS energy: 8.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1602.049049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.049049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.155701 (E_RNA) where: Base-Base interactions energy: -1168.989 where: short stacking energy: -493.138 Base-Backbone interact. energy: -2.119 local terms energy: -435.046966 where: bonds (distance) C4'-P energy: -82.311 bonds (distance) P-C4' energy: -84.710 flat angles C4'-P-C4' energy: -102.408 flat angles P-C4'-P energy: -50.707 tors. eta vs tors. theta energy: -114.911 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1482.887420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.887420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.528616 (E_RNA) where: Base-Base interactions energy: -1067.038 where: short stacking energy: -450.176 Base-Backbone interact. energy: -0.590 local terms energy: -439.900510 where: bonds (distance) C4'-P energy: -82.406 bonds (distance) P-C4' energy: -91.689 flat angles C4'-P-C4' energy: -102.857 flat angles P-C4'-P energy: -57.607 tors. eta vs tors. theta energy: -105.342 Dist. restrs. and SS energy: 24.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2099.163829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.163829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.055597 (E_RNA) where: Base-Base interactions energy: -1499.994 where: short stacking energy: -645.103 Base-Backbone interact. energy: -1.075 local terms energy: -606.986340 where: bonds (distance) C4'-P energy: -99.483 bonds (distance) P-C4' energy: -118.290 flat angles C4'-P-C4' energy: -131.853 flat angles P-C4'-P energy: -94.560 tors. eta vs tors. theta energy: -162.800 Dist. restrs. and SS energy: 8.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1998.433472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.433472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.427386 (E_RNA) where: Base-Base interactions energy: -1434.387 where: short stacking energy: -583.036 Base-Backbone interact. energy: -1.044 local terms energy: -575.996300 where: bonds (distance) C4'-P energy: -109.461 bonds (distance) P-C4' energy: -101.421 flat angles C4'-P-C4' energy: -121.664 flat angles P-C4'-P energy: -90.198 tors. eta vs tors. theta energy: -153.252 Dist. restrs. and SS energy: 12.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1977.539814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.539814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.833314 (E_RNA) where: Base-Base interactions energy: -1401.893 where: short stacking energy: -566.216 Base-Backbone interact. energy: -2.987 local terms energy: -576.953423 where: bonds (distance) C4'-P energy: -115.241 bonds (distance) P-C4' energy: -105.322 flat angles C4'-P-C4' energy: -119.627 flat angles P-C4'-P energy: -85.618 tors. eta vs tors. theta energy: -151.146 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1822.468893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.468893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.237261 (E_RNA) where: Base-Base interactions energy: -1300.993 where: short stacking energy: -561.094 Base-Backbone interact. energy: -1.254 local terms energy: -532.990351 where: bonds (distance) C4'-P energy: -103.401 bonds (distance) P-C4' energy: -102.027 flat angles C4'-P-C4' energy: -115.772 flat angles P-C4'-P energy: -78.615 tors. eta vs tors. theta energy: -133.176 Dist. restrs. and SS energy: 12.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1714.923021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.923021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.235588 (E_RNA) where: Base-Base interactions energy: -1212.717 where: short stacking energy: -514.812 Base-Backbone interact. energy: -1.608 local terms energy: -513.910588 where: bonds (distance) C4'-P energy: -88.088 bonds (distance) P-C4' energy: -104.750 flat angles C4'-P-C4' energy: -111.838 flat angles P-C4'-P energy: -80.166 tors. eta vs tors. theta energy: -129.068 Dist. restrs. and SS energy: 13.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1730.798225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.798225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.946558 (E_RNA) where: Base-Base interactions energy: -1237.417 where: short stacking energy: -508.344 Base-Backbone interact. energy: -1.276 local terms energy: -502.253531 where: bonds (distance) C4'-P energy: -86.044 bonds (distance) P-C4' energy: -108.757 flat angles C4'-P-C4' energy: -112.657 flat angles P-C4'-P energy: -66.541 tors. eta vs tors. theta energy: -128.254 Dist. restrs. and SS energy: 10.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1599.220740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.220740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.689478 (E_RNA) where: Base-Base interactions energy: -1135.679 where: short stacking energy: -492.784 Base-Backbone interact. energy: -1.043 local terms energy: -471.967256 where: bonds (distance) C4'-P energy: -84.842 bonds (distance) P-C4' energy: -87.813 flat angles C4'-P-C4' energy: -102.002 flat angles P-C4'-P energy: -75.776 tors. eta vs tors. theta energy: -121.534 Dist. restrs. and SS energy: 9.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1649.385487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.385487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.277025 (E_RNA) where: Base-Base interactions energy: -1171.619 where: short stacking energy: -488.522 Base-Backbone interact. energy: -1.684 local terms energy: -483.973490 where: bonds (distance) C4'-P energy: -74.718 bonds (distance) P-C4' energy: -96.788 flat angles C4'-P-C4' energy: -110.927 flat angles P-C4'-P energy: -71.706 tors. eta vs tors. theta energy: -129.835 Dist. restrs. and SS energy: 7.892 (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: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1567.918929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.918929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.191817 (E_RNA) where: Base-Base interactions energy: -1135.388 where: short stacking energy: -491.693 Base-Backbone interact. energy: -1.480 local terms energy: -441.323475 where: bonds (distance) C4'-P energy: -88.134 bonds (distance) P-C4' energy: -82.051 flat angles C4'-P-C4' energy: -101.887 flat angles P-C4'-P energy: -62.426 tors. eta vs tors. theta energy: -106.826 Dist. restrs. and SS energy: 10.273 (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: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1464.492437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.492437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.274147 (E_RNA) where: Base-Base interactions energy: -1050.267 where: short stacking energy: -445.991 Base-Backbone interact. energy: -1.617 local terms energy: -429.390430 where: bonds (distance) C4'-P energy: -73.756 bonds (distance) P-C4' energy: -61.969 flat angles C4'-P-C4' energy: -113.354 flat angles P-C4'-P energy: -63.951 tors. eta vs tors. theta energy: -116.360 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: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2122.069900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.069900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.684523 (E_RNA) where: Base-Base interactions energy: -1496.003 where: short stacking energy: -635.136 Base-Backbone interact. energy: -0.866 local terms energy: -631.815640 where: bonds (distance) C4'-P energy: -124.431 bonds (distance) P-C4' energy: -114.891 flat angles C4'-P-C4' energy: -124.457 flat angles P-C4'-P energy: -91.755 tors. eta vs tors. theta energy: -176.282 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2004.866930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.866930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.802614 (E_RNA) where: Base-Base interactions energy: -1434.165 where: short stacking energy: -584.714 Base-Backbone interact. energy: -0.886 local terms energy: -579.751433 where: bonds (distance) C4'-P energy: -104.506 bonds (distance) P-C4' energy: -108.206 flat angles C4'-P-C4' energy: -126.833 flat angles P-C4'-P energy: -91.310 tors. eta vs tors. theta energy: -148.897 Dist. restrs. and SS energy: 9.936 (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: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1999.606274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.606274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.886221 (E_RNA) where: Base-Base interactions energy: -1431.953 where: short stacking energy: -593.095 Base-Backbone interact. energy: -0.183 local terms energy: -570.749818 where: bonds (distance) C4'-P energy: -105.907 bonds (distance) P-C4' energy: -106.669 flat angles C4'-P-C4' energy: -123.025 flat angles P-C4'-P energy: -78.252 tors. eta vs tors. theta energy: -156.897 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1840.042972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.042972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.814057 (E_RNA) where: Base-Base interactions energy: -1318.472 where: short stacking energy: -567.343 Base-Backbone interact. energy: 7.702 local terms energy: -544.043975 where: bonds (distance) C4'-P energy: -107.225 bonds (distance) P-C4' energy: -98.848 flat angles C4'-P-C4' energy: -117.223 flat angles P-C4'-P energy: -77.240 tors. eta vs tors. theta energy: -143.507 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: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1769.402849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.402849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.210880 (E_RNA) where: Base-Base interactions energy: -1220.041 where: short stacking energy: -534.078 Base-Backbone interact. energy: -0.004 local terms energy: -556.165985 where: bonds (distance) C4'-P energy: -105.015 bonds (distance) P-C4' energy: -106.005 flat angles C4'-P-C4' energy: -115.940 flat angles P-C4'-P energy: -90.679 tors. eta vs tors. theta energy: -138.528 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1686.722668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.722668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.559630 (E_RNA) where: Base-Base interactions energy: -1213.835 where: short stacking energy: -496.769 Base-Backbone interact. energy: -3.670 local terms energy: -482.054806 where: bonds (distance) C4'-P energy: -86.662 bonds (distance) P-C4' energy: -116.989 flat angles C4'-P-C4' energy: -105.348 flat angles P-C4'-P energy: -58.332 tors. eta vs tors. theta energy: -114.725 Dist. restrs. and SS energy: 12.837 (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: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1592.848925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.848925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.316520 (E_RNA) where: Base-Base interactions energy: -1183.118 where: short stacking energy: -474.257 Base-Backbone interact. energy: -1.505 local terms energy: -415.693666 where: bonds (distance) C4'-P energy: -62.783 bonds (distance) P-C4' energy: -92.521 flat angles C4'-P-C4' energy: -83.725 flat angles P-C4'-P energy: -54.662 tors. eta vs tors. theta energy: -122.003 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1634.564259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.564259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.870152 (E_RNA) where: Base-Base interactions energy: -1166.487 where: short stacking energy: -501.173 Base-Backbone interact. energy: -1.791 local terms energy: -474.592395 where: bonds (distance) C4'-P energy: -83.215 bonds (distance) P-C4' energy: -97.911 flat angles C4'-P-C4' energy: -105.519 flat angles P-C4'-P energy: -57.983 tors. eta vs tors. theta energy: -129.964 Dist. restrs. and SS energy: 8.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1576.900208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.900208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.488751 (E_RNA) where: Base-Base interactions energy: -1121.855 where: short stacking energy: -473.334 Base-Backbone interact. energy: -1.288 local terms energy: -465.346472 where: bonds (distance) C4'-P energy: -93.331 bonds (distance) P-C4' energy: -85.269 flat angles C4'-P-C4' energy: -93.065 flat angles P-C4'-P energy: -69.751 tors. eta vs tors. theta energy: -123.931 Dist. restrs. and SS energy: 11.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1433.623079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.623079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.436330 (E_RNA) where: Base-Base interactions energy: -1021.625 where: short stacking energy: -432.204 Base-Backbone interact. energy: -0.653 local terms energy: -431.157950 where: bonds (distance) C4'-P energy: -86.047 bonds (distance) P-C4' energy: -99.327 flat angles C4'-P-C4' energy: -84.936 flat angles P-C4'-P energy: -57.938 tors. eta vs tors. theta energy: -102.909 Dist. restrs. and SS energy: 19.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2087.618846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.618846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.176369 (E_RNA) where: Base-Base interactions energy: -1486.235 where: short stacking energy: -647.730 Base-Backbone interact. energy: -1.140 local terms energy: -605.800893 where: bonds (distance) C4'-P energy: -107.752 bonds (distance) P-C4' energy: -112.449 flat angles C4'-P-C4' energy: -125.381 flat angles P-C4'-P energy: -82.141 tors. eta vs tors. theta energy: -178.078 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2020.157620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.157620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.705576 (E_RNA) where: Base-Base interactions energy: -1467.093 where: short stacking energy: -605.921 Base-Backbone interact. energy: -2.367 local terms energy: -555.245149 where: bonds (distance) C4'-P energy: -102.906 bonds (distance) P-C4' energy: -107.258 flat angles C4'-P-C4' energy: -121.029 flat angles P-C4'-P energy: -72.309 tors. eta vs tors. theta energy: -151.743 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: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1953.314153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.314153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.177035 (E_RNA) where: Base-Base interactions energy: -1402.241 where: short stacking energy: -570.294 Base-Backbone interact. energy: 0.343 local terms energy: -559.278584 where: bonds (distance) C4'-P energy: -99.199 bonds (distance) P-C4' energy: -98.948 flat angles C4'-P-C4' energy: -122.221 flat angles P-C4'-P energy: -86.284 tors. eta vs tors. theta energy: -152.626 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1864.399645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.399645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.195827 (E_RNA) where: Base-Base interactions energy: -1319.323 where: short stacking energy: -555.954 Base-Backbone interact. energy: -4.887 local terms energy: -551.986468 where: bonds (distance) C4'-P energy: -103.135 bonds (distance) P-C4' energy: -99.290 flat angles C4'-P-C4' energy: -120.815 flat angles P-C4'-P energy: -76.811 tors. eta vs tors. theta energy: -151.935 Dist. restrs. and SS energy: 11.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1805.894567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.894567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.515608 (E_RNA) where: Base-Base interactions energy: -1265.291 where: short stacking energy: -534.318 Base-Backbone interact. energy: -1.806 local terms energy: -551.419051 where: bonds (distance) C4'-P energy: -90.693 bonds (distance) P-C4' energy: -114.625 flat angles C4'-P-C4' energy: -115.817 flat angles P-C4'-P energy: -89.624 tors. eta vs tors. theta energy: -140.660 Dist. restrs. and SS energy: 12.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1673.737164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.737164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.096635 (E_RNA) where: Base-Base interactions energy: -1163.312 where: short stacking energy: -484.478 Base-Backbone interact. energy: -0.512 local terms energy: -520.272511 where: bonds (distance) C4'-P energy: -107.645 bonds (distance) P-C4' energy: -110.746 flat angles C4'-P-C4' energy: -115.604 flat angles P-C4'-P energy: -71.284 tors. eta vs tors. theta energy: -114.993 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: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1606.923981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.923981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.481858 (E_RNA) where: Base-Base interactions energy: -1138.964 where: short stacking energy: -468.177 Base-Backbone interact. energy: 0.545 local terms energy: -481.062600 where: bonds (distance) C4'-P energy: -102.144 bonds (distance) P-C4' energy: -99.578 flat angles C4'-P-C4' energy: -105.259 flat angles P-C4'-P energy: -70.656 tors. eta vs tors. theta energy: -103.427 Dist. restrs. and SS energy: 12.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1591.131601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.131601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.682424 (E_RNA) where: Base-Base interactions energy: -1155.368 where: short stacking energy: -460.595 Base-Backbone interact. energy: -1.861 local terms energy: -441.453717 where: bonds (distance) C4'-P energy: -77.948 bonds (distance) P-C4' energy: -98.224 flat angles C4'-P-C4' energy: -115.711 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -114.021 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1556.986855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.986855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.390346 (E_RNA) where: Base-Base interactions energy: -1098.501 where: short stacking energy: -466.869 Base-Backbone interact. energy: 0.493 local terms energy: -472.383167 where: bonds (distance) C4'-P energy: -87.964 bonds (distance) P-C4' energy: -103.716 flat angles C4'-P-C4' energy: -101.833 flat angles P-C4'-P energy: -61.668 tors. eta vs tors. theta energy: -117.202 Dist. restrs. and SS energy: 13.403 (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: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1447.605624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.605624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.077581 (E_RNA) where: Base-Base interactions energy: -1056.464 where: short stacking energy: -447.536 Base-Backbone interact. energy: 0.285 local terms energy: -402.898988 where: bonds (distance) C4'-P energy: -78.869 bonds (distance) P-C4' energy: -77.696 flat angles C4'-P-C4' energy: -99.159 flat angles P-C4'-P energy: -47.372 tors. eta vs tors. theta energy: -99.803 Dist. restrs. and SS energy: 11.472 (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: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2096.780865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.780865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.116777 (E_RNA) where: Base-Base interactions energy: -1480.891 where: short stacking energy: -637.473 Base-Backbone interact. energy: -1.777 local terms energy: -617.448950 where: bonds (distance) C4'-P energy: -123.590 bonds (distance) P-C4' energy: -116.595 flat angles C4'-P-C4' energy: -127.861 flat angles P-C4'-P energy: -77.161 tors. eta vs tors. theta energy: -172.242 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2029.208566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.208566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.062347 (E_RNA) where: Base-Base interactions energy: -1433.712 where: short stacking energy: -628.508 Base-Backbone interact. energy: -1.802 local terms energy: -600.547868 where: bonds (distance) C4'-P energy: -104.038 bonds (distance) P-C4' energy: -116.126 flat angles C4'-P-C4' energy: -127.183 flat angles P-C4'-P energy: -73.581 tors. eta vs tors. theta energy: -179.619 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1953.819149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.819149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.659140 (E_RNA) where: Base-Base interactions energy: -1407.332 where: short stacking energy: -579.593 Base-Backbone interact. energy: -2.379 local terms energy: -553.947969 where: bonds (distance) C4'-P energy: -92.523 bonds (distance) P-C4' energy: -111.836 flat angles C4'-P-C4' energy: -119.939 flat angles P-C4'-P energy: -77.630 tors. eta vs tors. theta energy: -152.019 Dist. restrs. and SS energy: 9.840 (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: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1885.063042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.063042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.916760 (E_RNA) where: Base-Base interactions energy: -1336.063 where: short stacking energy: -571.212 Base-Backbone interact. energy: 1.134 local terms energy: -564.987623 where: bonds (distance) C4'-P energy: -107.250 bonds (distance) P-C4' energy: -107.629 flat angles C4'-P-C4' energy: -121.467 flat angles P-C4'-P energy: -76.656 tors. eta vs tors. theta energy: -151.985 Dist. restrs. and SS energy: 14.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1826.832228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.832228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.548461 (E_RNA) where: Base-Base interactions energy: -1319.245 where: short stacking energy: -533.022 Base-Backbone interact. energy: -0.986 local terms energy: -518.318016 where: bonds (distance) C4'-P energy: -85.193 bonds (distance) P-C4' energy: -93.977 flat angles C4'-P-C4' energy: -118.401 flat angles P-C4'-P energy: -76.478 tors. eta vs tors. theta energy: -144.268 Dist. restrs. and SS energy: 11.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1696.004072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.004072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.723048 (E_RNA) where: Base-Base interactions energy: -1201.654 where: short stacking energy: -516.916 Base-Backbone interact. energy: -1.501 local terms energy: -501.568541 where: bonds (distance) C4'-P energy: -91.290 bonds (distance) P-C4' energy: -102.129 flat angles C4'-P-C4' energy: -102.586 flat angles P-C4'-P energy: -78.407 tors. eta vs tors. theta energy: -127.157 Dist. restrs. and SS energy: 8.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1578.316628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.316628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.992590 (E_RNA) where: Base-Base interactions energy: -1128.116 where: short stacking energy: -492.896 Base-Backbone interact. energy: 0.121 local terms energy: -458.997782 where: bonds (distance) C4'-P energy: -77.664 bonds (distance) P-C4' energy: -82.362 flat angles C4'-P-C4' energy: -118.010 flat angles P-C4'-P energy: -69.862 tors. eta vs tors. theta energy: -111.099 Dist. restrs. and SS energy: 8.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1600.785945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.785945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.556422 (E_RNA) where: Base-Base interactions energy: -1128.527 where: short stacking energy: -448.969 Base-Backbone interact. energy: 0.582 local terms energy: -480.611218 where: bonds (distance) C4'-P energy: -83.332 bonds (distance) P-C4' energy: -101.764 flat angles C4'-P-C4' energy: -114.264 flat angles P-C4'-P energy: -73.388 tors. eta vs tors. theta energy: -107.864 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1559.430179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.430179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.394040 (E_RNA) where: Base-Base interactions energy: -1113.730 where: short stacking energy: -462.450 Base-Backbone interact. energy: 0.079 local terms energy: -459.743841 where: bonds (distance) C4'-P energy: -78.597 bonds (distance) P-C4' energy: -93.442 flat angles C4'-P-C4' energy: -113.859 flat angles P-C4'-P energy: -66.785 tors. eta vs tors. theta energy: -107.061 Dist. restrs. and SS energy: 13.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1446.636374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.636374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.652598 (E_RNA) where: Base-Base interactions energy: -1023.308 where: short stacking energy: -427.342 Base-Backbone interact. energy: -2.118 local terms energy: -448.226312 where: bonds (distance) C4'-P energy: -85.504 bonds (distance) P-C4' energy: -92.458 flat angles C4'-P-C4' energy: -92.084 flat angles P-C4'-P energy: -83.828 tors. eta vs tors. theta energy: -94.352 Dist. restrs. and SS energy: 27.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2111.824355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.824355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.821201 (E_RNA) where: Base-Base interactions energy: -1516.158 where: short stacking energy: -635.025 Base-Backbone interact. energy: -2.013 local terms energy: -597.650291 where: bonds (distance) C4'-P energy: -113.535 bonds (distance) P-C4' energy: -100.332 flat angles C4'-P-C4' energy: -121.625 flat angles P-C4'-P energy: -95.486 tors. eta vs tors. theta energy: -166.672 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: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2048.086003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.086003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.081660 (E_RNA) where: Base-Base interactions energy: -1464.071 where: short stacking energy: -620.440 Base-Backbone interact. energy: -2.964 local terms energy: -585.046710 where: bonds (distance) C4'-P energy: -103.966 bonds (distance) P-C4' energy: -113.113 flat angles C4'-P-C4' energy: -120.128 flat angles P-C4'-P energy: -85.136 tors. eta vs tors. theta energy: -162.704 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1955.487732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.487732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.330409 (E_RNA) where: Base-Base interactions energy: -1416.914 where: short stacking energy: -593.704 Base-Backbone interact. energy: -3.278 local terms energy: -551.138223 where: bonds (distance) C4'-P energy: -103.314 bonds (distance) P-C4' energy: -103.211 flat angles C4'-P-C4' energy: -120.263 flat angles P-C4'-P energy: -72.194 tors. eta vs tors. theta energy: -152.157 Dist. restrs. and SS energy: 15.843 (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: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1855.762280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.762280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.311231 (E_RNA) where: Base-Base interactions energy: -1299.011 where: short stacking energy: -543.502 Base-Backbone interact. energy: -3.388 local terms energy: -564.912420 where: bonds (distance) C4'-P energy: -110.891 bonds (distance) P-C4' energy: -113.095 flat angles C4'-P-C4' energy: -119.120 flat angles P-C4'-P energy: -82.261 tors. eta vs tors. theta energy: -139.546 Dist. restrs. and SS energy: 11.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1761.860397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.860397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.575064 (E_RNA) where: Base-Base interactions energy: -1248.388 where: short stacking energy: -517.801 Base-Backbone interact. energy: -1.703 local terms energy: -521.483743 where: bonds (distance) C4'-P energy: -99.179 bonds (distance) P-C4' energy: -95.273 flat angles C4'-P-C4' energy: -117.947 flat angles P-C4'-P energy: -65.313 tors. eta vs tors. theta energy: -143.771 Dist. restrs. and SS energy: 9.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1699.740344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.740344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.738502 (E_RNA) where: Base-Base interactions energy: -1209.841 where: short stacking energy: -479.993 Base-Backbone interact. energy: -1.897 local terms energy: -499.000494 where: bonds (distance) C4'-P energy: -104.306 bonds (distance) P-C4' energy: -109.751 flat angles C4'-P-C4' energy: -109.803 flat angles P-C4'-P energy: -58.551 tors. eta vs tors. theta energy: -116.590 Dist. restrs. and SS energy: 10.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1553.699660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.699660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.181369 (E_RNA) where: Base-Base interactions energy: -1110.829 where: short stacking energy: -459.060 Base-Backbone interact. energy: -2.972 local terms energy: -450.379833 where: bonds (distance) C4'-P energy: -93.659 bonds (distance) P-C4' energy: -86.661 flat angles C4'-P-C4' energy: -112.884 flat angles P-C4'-P energy: -55.635 tors. eta vs tors. theta energy: -101.541 Dist. restrs. and SS energy: 10.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1628.457998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.457998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.490825 (E_RNA) where: Base-Base interactions energy: -1177.057 where: short stacking energy: -485.008 Base-Backbone interact. energy: -1.663 local terms energy: -461.770661 where: bonds (distance) C4'-P energy: -87.906 bonds (distance) P-C4' energy: -93.882 flat angles C4'-P-C4' energy: -99.633 flat angles P-C4'-P energy: -63.186 tors. eta vs tors. theta energy: -117.164 Dist. restrs. and SS energy: 12.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1588.018705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.018705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.201653 (E_RNA) where: Base-Base interactions energy: -1134.951 where: short stacking energy: -474.876 Base-Backbone interact. energy: 3.143 local terms energy: -465.393627 where: bonds (distance) C4'-P energy: -93.707 bonds (distance) P-C4' energy: -92.785 flat angles C4'-P-C4' energy: -105.227 flat angles P-C4'-P energy: -53.735 tors. eta vs tors. theta energy: -119.939 Dist. restrs. and SS energy: 9.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1451.476882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.476882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.313049 (E_RNA) where: Base-Base interactions energy: -1055.625 where: short stacking energy: -434.493 Base-Backbone interact. energy: -2.586 local terms energy: -409.101989 where: bonds (distance) C4'-P energy: -71.160 bonds (distance) P-C4' energy: -97.443 flat angles C4'-P-C4' energy: -91.604 flat angles P-C4'-P energy: -61.317 tors. eta vs tors. theta energy: -87.577 Dist. restrs. and SS energy: 15.836 (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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2105.625728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.625728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.222661 (E_RNA) where: Base-Base interactions energy: -1500.583 where: short stacking energy: -623.281 Base-Backbone interact. energy: -2.224 local terms energy: -611.416258 where: bonds (distance) C4'-P energy: -119.176 bonds (distance) P-C4' energy: -108.573 flat angles C4'-P-C4' energy: -126.187 flat angles P-C4'-P energy: -94.128 tors. eta vs tors. theta energy: -163.352 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: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2070.699987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.699987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.213556 (E_RNA) where: Base-Base interactions energy: -1483.796 where: short stacking energy: -610.990 Base-Backbone interact. energy: -0.815 local terms energy: -589.602921 where: bonds (distance) C4'-P energy: -107.760 bonds (distance) P-C4' energy: -102.582 flat angles C4'-P-C4' energy: -133.380 flat angles P-C4'-P energy: -87.669 tors. eta vs tors. theta energy: -158.211 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1941.455030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.455030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.081243 (E_RNA) where: Base-Base interactions energy: -1396.747 where: short stacking energy: -567.025 Base-Backbone interact. energy: 0.193 local terms energy: -559.526807 where: bonds (distance) C4'-P energy: -92.485 bonds (distance) P-C4' energy: -112.755 flat angles C4'-P-C4' energy: -111.991 flat angles P-C4'-P energy: -93.744 tors. eta vs tors. theta energy: -148.552 Dist. restrs. and SS energy: 14.626 (S_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: 56 Temperature: 1.050000 Total energy: -1882.489954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.489954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.034382 (E_RNA) where: Base-Base interactions energy: -1358.966 where: short stacking energy: -591.813 Base-Backbone interact. energy: -0.326 local terms energy: -535.743040 where: bonds (distance) C4'-P energy: -102.135 bonds (distance) P-C4' energy: -100.529 flat angles C4'-P-C4' energy: -112.042 flat angles P-C4'-P energy: -82.295 tors. eta vs tors. theta energy: -138.741 Dist. restrs. and SS energy: 12.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1790.860599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.860599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.976267 (E_RNA) where: Base-Base interactions energy: -1290.263 where: short stacking energy: -522.044 Base-Backbone interact. energy: -1.145 local terms energy: -507.568024 where: bonds (distance) C4'-P energy: -97.649 bonds (distance) P-C4' energy: -102.566 flat angles C4'-P-C4' energy: -100.140 flat angles P-C4'-P energy: -73.264 tors. eta vs tors. theta energy: -133.949 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1688.526777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.526777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.787584 (E_RNA) where: Base-Base interactions energy: -1206.194 where: short stacking energy: -488.169 Base-Backbone interact. energy: 6.970 local terms energy: -502.564068 where: bonds (distance) C4'-P energy: -89.381 bonds (distance) P-C4' energy: -97.367 flat angles C4'-P-C4' energy: -115.935 flat angles P-C4'-P energy: -73.042 tors. eta vs tors. theta energy: -126.838 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: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1635.706840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.706840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.036937 (E_RNA) where: Base-Base interactions energy: -1163.777 where: short stacking energy: -474.852 Base-Backbone interact. energy: 1.585 local terms energy: -483.844900 where: bonds (distance) C4'-P energy: -101.000 bonds (distance) P-C4' energy: -89.469 flat angles C4'-P-C4' energy: -106.177 flat angles P-C4'-P energy: -75.757 tors. eta vs tors. theta energy: -111.443 Dist. restrs. and SS energy: 10.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1537.265162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.265162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.884447 (E_RNA) where: Base-Base interactions energy: -1115.798 where: short stacking energy: -447.489 Base-Backbone interact. energy: -1.802 local terms energy: -431.284523 where: bonds (distance) C4'-P energy: -84.808 bonds (distance) P-C4' energy: -103.402 flat angles C4'-P-C4' energy: -106.095 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -94.730 Dist. restrs. and SS energy: 11.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1557.487510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.487510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.175921 (E_RNA) where: Base-Base interactions energy: -1122.244 where: short stacking energy: -473.373 Base-Backbone interact. energy: -0.205 local terms energy: -442.726671 where: bonds (distance) C4'-P energy: -72.555 bonds (distance) P-C4' energy: -98.206 flat angles C4'-P-C4' energy: -105.379 flat angles P-C4'-P energy: -63.736 tors. eta vs tors. theta energy: -102.850 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1489.361985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.361985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.091905 (E_RNA) where: Base-Base interactions energy: -1081.704 where: short stacking energy: -462.787 Base-Backbone interact. energy: 1.217 local terms energy: -424.605848 where: bonds (distance) C4'-P energy: -85.111 bonds (distance) P-C4' energy: -80.645 flat angles C4'-P-C4' energy: -96.866 flat angles P-C4'-P energy: -57.467 tors. eta vs tors. theta energy: -104.518 Dist. restrs. and SS energy: 15.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2111.201039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.201039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.726109 (E_RNA) where: Base-Base interactions energy: -1509.611 where: short stacking energy: -644.866 Base-Backbone interact. energy: -3.608 local terms energy: -602.507248 where: bonds (distance) C4'-P energy: -118.452 bonds (distance) P-C4' energy: -112.335 flat angles C4'-P-C4' energy: -116.324 flat angles P-C4'-P energy: -86.823 tors. eta vs tors. theta energy: -168.573 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: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2038.888199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.888199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.326801 (E_RNA) where: Base-Base interactions energy: -1446.756 where: short stacking energy: -598.816 Base-Backbone interact. energy: -2.096 local terms energy: -594.475059 where: bonds (distance) C4'-P energy: -108.440 bonds (distance) P-C4' energy: -114.966 flat angles C4'-P-C4' energy: -118.749 flat angles P-C4'-P energy: -79.114 tors. eta vs tors. theta energy: -173.207 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1935.062273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.062273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.309454 (E_RNA) where: Base-Base interactions energy: -1403.407 where: short stacking energy: -579.214 Base-Backbone interact. energy: -1.558 local terms energy: -539.344565 where: bonds (distance) C4'-P energy: -96.678 bonds (distance) P-C4' energy: -98.494 flat angles C4'-P-C4' energy: -123.293 flat angles P-C4'-P energy: -75.824 tors. eta vs tors. theta energy: -145.056 Dist. restrs. and SS energy: 9.247 (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: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1866.740000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.740000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.440665 (E_RNA) where: Base-Base interactions energy: -1336.167 where: short stacking energy: -578.311 Base-Backbone interact. energy: -1.582 local terms energy: -541.691928 where: bonds (distance) C4'-P energy: -104.674 bonds (distance) P-C4' energy: -92.104 flat angles C4'-P-C4' energy: -120.116 flat angles P-C4'-P energy: -83.662 tors. eta vs tors. theta energy: -141.136 Dist. restrs. and SS energy: 12.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1769.133037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.133037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.509069 (E_RNA) where: Base-Base interactions energy: -1255.629 where: short stacking energy: -532.249 Base-Backbone interact. energy: -2.805 local terms energy: -520.075067 where: bonds (distance) C4'-P energy: -99.440 bonds (distance) P-C4' energy: -109.530 flat angles C4'-P-C4' energy: -115.204 flat angles P-C4'-P energy: -56.567 tors. eta vs tors. theta energy: -139.334 Dist. restrs. and SS energy: 9.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1706.179112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.179112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.775806 (E_RNA) where: Base-Base interactions energy: -1225.580 where: short stacking energy: -509.063 Base-Backbone interact. energy: -2.139 local terms energy: -487.056376 where: bonds (distance) C4'-P energy: -99.010 bonds (distance) P-C4' energy: -90.844 flat angles C4'-P-C4' energy: -96.425 flat angles P-C4'-P energy: -71.441 tors. eta vs tors. theta energy: -129.336 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: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1584.562697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.562697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.080181 (E_RNA) where: Base-Base interactions energy: -1124.206 where: short stacking energy: -485.981 Base-Backbone interact. energy: -1.232 local terms energy: -472.641935 where: bonds (distance) C4'-P energy: -99.096 bonds (distance) P-C4' energy: -87.952 flat angles C4'-P-C4' energy: -98.079 flat angles P-C4'-P energy: -65.832 tors. eta vs tors. theta energy: -121.683 Dist. restrs. and SS energy: 13.517 (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: 57 Temperature: 1.250000 Total energy: -1630.734489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.734489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.191160 (E_RNA) where: Base-Base interactions energy: -1165.512 where: short stacking energy: -497.790 Base-Backbone interact. energy: -2.094 local terms energy: -470.585635 where: bonds (distance) C4'-P energy: -86.349 bonds (distance) P-C4' energy: -80.984 flat angles C4'-P-C4' energy: -109.649 flat angles P-C4'-P energy: -77.227 tors. eta vs tors. theta energy: -116.378 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: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1449.420672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.420672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.187789 (E_RNA) where: Base-Base interactions energy: -1045.684 where: short stacking energy: -436.109 Base-Backbone interact. energy: -2.451 local terms energy: -411.052737 where: bonds (distance) C4'-P energy: -80.620 bonds (distance) P-C4' energy: -78.274 flat angles C4'-P-C4' energy: -98.295 flat angles P-C4'-P energy: -54.880 tors. eta vs tors. theta energy: -98.984 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: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1439.753672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.753672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.701479 (E_RNA) where: Base-Base interactions energy: -1013.834 where: short stacking energy: -435.316 Base-Backbone interact. energy: -1.399 local terms energy: -439.469109 where: bonds (distance) C4'-P energy: -82.201 bonds (distance) P-C4' energy: -87.264 flat angles C4'-P-C4' energy: -107.362 flat angles P-C4'-P energy: -56.324 tors. eta vs tors. theta energy: -106.318 Dist. restrs. and SS energy: 14.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2112.017993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.017993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.157973 (E_RNA) where: Base-Base interactions energy: -1502.999 where: short stacking energy: -635.929 Base-Backbone interact. energy: -1.080 local terms energy: -613.079492 where: bonds (distance) C4'-P energy: -106.735 bonds (distance) P-C4' energy: -114.428 flat angles C4'-P-C4' energy: -128.855 flat angles P-C4'-P energy: -88.961 tors. eta vs tors. theta energy: -174.101 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: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2031.616067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.616067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.528848 (E_RNA) where: Base-Base interactions energy: -1448.883 where: short stacking energy: -603.641 Base-Backbone interact. energy: -2.391 local terms energy: -583.254445 where: bonds (distance) C4'-P energy: -113.696 bonds (distance) P-C4' energy: -103.609 flat angles C4'-P-C4' energy: -118.966 flat angles P-C4'-P energy: -89.761 tors. eta vs tors. theta energy: -157.223 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1932.796923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.796923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.338390 (E_RNA) where: Base-Base interactions energy: -1404.892 where: short stacking energy: -561.221 Base-Backbone interact. energy: -2.487 local terms energy: -538.959714 where: bonds (distance) C4'-P energy: -100.092 bonds (distance) P-C4' energy: -96.440 flat angles C4'-P-C4' energy: -132.948 flat angles P-C4'-P energy: -72.903 tors. eta vs tors. theta energy: -136.577 Dist. restrs. and SS energy: 13.541 (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: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1859.629600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.629600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.458711 (E_RNA) where: Base-Base interactions energy: -1332.742 where: short stacking energy: -557.649 Base-Backbone interact. energy: 2.621 local terms energy: -545.337695 where: bonds (distance) C4'-P energy: -108.015 bonds (distance) P-C4' energy: -111.359 flat angles C4'-P-C4' energy: -115.966 flat angles P-C4'-P energy: -77.467 tors. eta vs tors. theta energy: -132.532 Dist. restrs. and SS energy: 15.829 (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: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1782.540439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.540439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.760699 (E_RNA) where: Base-Base interactions energy: -1262.047 where: short stacking energy: -535.835 Base-Backbone interact. energy: -1.019 local terms energy: -523.695335 where: bonds (distance) C4'-P energy: -97.007 bonds (distance) P-C4' energy: -107.648 flat angles C4'-P-C4' energy: -112.292 flat angles P-C4'-P energy: -68.090 tors. eta vs tors. theta energy: -138.658 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1724.753259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.753259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.376861 (E_RNA) where: Base-Base interactions energy: -1227.294 where: short stacking energy: -503.845 Base-Backbone interact. energy: -1.913 local terms energy: -505.170027 where: bonds (distance) C4'-P energy: -94.751 bonds (distance) P-C4' energy: -100.547 flat angles C4'-P-C4' energy: -107.859 flat angles P-C4'-P energy: -76.880 tors. eta vs tors. theta energy: -125.133 Dist. restrs. and SS energy: 9.624 (S_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: 58 Temperature: 1.200000 Total energy: -1666.901181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.901181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.810684 (E_RNA) where: Base-Base interactions energy: -1208.575 where: short stacking energy: -512.954 Base-Backbone interact. energy: -2.068 local terms energy: -468.168069 where: bonds (distance) C4'-P energy: -75.944 bonds (distance) P-C4' energy: -92.621 flat angles C4'-P-C4' energy: -108.882 flat angles P-C4'-P energy: -64.632 tors. eta vs tors. theta energy: -126.089 Dist. restrs. and SS energy: 11.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1508.634502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.634502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.375937 (E_RNA) where: Base-Base interactions energy: -1043.623 where: short stacking energy: -428.681 Base-Backbone interact. energy: -1.257 local terms energy: -484.495999 where: bonds (distance) C4'-P energy: -105.731 bonds (distance) P-C4' energy: -104.728 flat angles C4'-P-C4' energy: -108.332 flat angles P-C4'-P energy: -67.576 tors. eta vs tors. theta energy: -98.129 Dist. restrs. and SS energy: 20.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1445.215135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.215135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.906984 (E_RNA) where: Base-Base interactions energy: -1030.104 where: short stacking energy: -442.879 Base-Backbone interact. energy: 0.497 local terms energy: -430.299798 where: bonds (distance) C4'-P energy: -104.245 bonds (distance) P-C4' energy: -97.217 flat angles C4'-P-C4' energy: -87.035 flat angles P-C4'-P energy: -51.011 tors. eta vs tors. theta energy: -90.792 Dist. restrs. and SS energy: 14.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1470.810002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.810002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.087726 (E_RNA) where: Base-Base interactions energy: -1054.944 where: short stacking energy: -438.635 Base-Backbone interact. energy: 0.525 local terms energy: -433.668657 where: bonds (distance) C4'-P energy: -80.488 bonds (distance) P-C4' energy: -100.805 flat angles C4'-P-C4' energy: -95.152 flat angles P-C4'-P energy: -50.499 tors. eta vs tors. theta energy: -106.725 Dist. restrs. and SS energy: 17.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2134.909921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.909921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.953039 (E_RNA) where: Base-Base interactions energy: -1523.102 where: short stacking energy: -637.435 Base-Backbone interact. energy: -1.728 local terms energy: -615.122596 where: bonds (distance) C4'-P energy: -113.485 bonds (distance) P-C4' energy: -108.317 flat angles C4'-P-C4' energy: -126.549 flat angles P-C4'-P energy: -93.762 tors. eta vs tors. theta energy: -173.009 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2025.423011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.423011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.371271 (E_RNA) where: Base-Base interactions energy: -1446.284 where: short stacking energy: -575.655 Base-Backbone interact. energy: -4.689 local terms energy: -578.398193 where: bonds (distance) C4'-P energy: -112.697 bonds (distance) P-C4' energy: -109.170 flat angles C4'-P-C4' energy: -130.438 flat angles P-C4'-P energy: -71.723 tors. eta vs tors. theta energy: -154.371 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: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1953.292482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.292482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.086986 (E_RNA) where: Base-Base interactions energy: -1441.087 where: short stacking energy: -585.031 Base-Backbone interact. energy: -0.921 local terms energy: -520.079366 where: bonds (distance) C4'-P energy: -97.762 bonds (distance) P-C4' energy: -92.497 flat angles C4'-P-C4' energy: -108.588 flat angles P-C4'-P energy: -70.537 tors. eta vs tors. theta energy: -150.696 Dist. restrs. and SS energy: 8.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1895.775270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.775270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.312713 (E_RNA) where: Base-Base interactions energy: -1364.135 where: short stacking energy: -587.476 Base-Backbone interact. energy: -1.727 local terms energy: -540.450311 where: bonds (distance) C4'-P energy: -88.872 bonds (distance) P-C4' energy: -98.962 flat angles C4'-P-C4' energy: -115.655 flat angles P-C4'-P energy: -82.676 tors. eta vs tors. theta energy: -154.287 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: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1764.952650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.952650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.497962 (E_RNA) where: Base-Base interactions energy: -1263.281 where: short stacking energy: -511.592 Base-Backbone interact. energy: 4.011 local terms energy: -511.228066 where: bonds (distance) C4'-P energy: -86.936 bonds (distance) P-C4' energy: -99.222 flat angles C4'-P-C4' energy: -117.402 flat angles P-C4'-P energy: -71.083 tors. eta vs tors. theta energy: -136.585 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1729.491084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.491084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.971670 (E_RNA) where: Base-Base interactions energy: -1259.977 where: short stacking energy: -514.617 Base-Backbone interact. energy: -1.559 local terms energy: -472.436191 where: bonds (distance) C4'-P energy: -85.015 bonds (distance) P-C4' energy: -91.848 flat angles C4'-P-C4' energy: -104.469 flat angles P-C4'-P energy: -65.137 tors. eta vs tors. theta energy: -125.966 Dist. restrs. and SS energy: 4.481 (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: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1658.937537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.937537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.220487 (E_RNA) where: Base-Base interactions energy: -1194.616 where: short stacking energy: -510.844 Base-Backbone interact. energy: -1.025 local terms energy: -474.578750 where: bonds (distance) C4'-P energy: -96.095 bonds (distance) P-C4' energy: -88.214 flat angles C4'-P-C4' energy: -103.964 flat angles P-C4'-P energy: -64.537 tors. eta vs tors. theta energy: -121.769 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: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1569.698652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.698652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.733397 (E_RNA) where: Base-Base interactions energy: -1144.277 where: short stacking energy: -461.440 Base-Backbone interact. energy: 0.804 local terms energy: -438.260529 where: bonds (distance) C4'-P energy: -79.239 bonds (distance) P-C4' energy: -99.760 flat angles C4'-P-C4' energy: -90.061 flat angles P-C4'-P energy: -52.848 tors. eta vs tors. theta energy: -116.352 Dist. restrs. and SS energy: 12.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1450.188881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.188881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.336584 (E_RNA) where: Base-Base interactions energy: -1051.907 where: short stacking energy: -417.905 Base-Backbone interact. energy: -0.374 local terms energy: -416.055849 where: bonds (distance) C4'-P energy: -78.986 bonds (distance) P-C4' energy: -78.222 flat angles C4'-P-C4' energy: -99.615 flat angles P-C4'-P energy: -50.261 tors. eta vs tors. theta energy: -108.972 Dist. restrs. and SS energy: 18.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1476.027300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.027300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.904516 (E_RNA) where: Base-Base interactions energy: -1064.514 where: short stacking energy: -425.365 Base-Backbone interact. energy: 2.045 local terms energy: -422.435441 where: bonds (distance) C4'-P energy: -89.683 bonds (distance) P-C4' energy: -106.982 flat angles C4'-P-C4' energy: -86.664 flat angles P-C4'-P energy: -50.041 tors. eta vs tors. theta energy: -89.065 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2127.805848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.805848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.112804 (E_RNA) where: Base-Base interactions energy: -1517.990 where: short stacking energy: -648.522 Base-Backbone interact. energy: -1.112 local terms energy: -614.010675 where: bonds (distance) C4'-P energy: -122.701 bonds (distance) P-C4' energy: -104.997 flat angles C4'-P-C4' energy: -130.259 flat angles P-C4'-P energy: -84.766 tors. eta vs tors. theta energy: -171.287 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: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2047.741788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.741788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.715824 (E_RNA) where: Base-Base interactions energy: -1453.641 where: short stacking energy: -598.731 Base-Backbone interact. energy: 1.605 local terms energy: -599.679457 where: bonds (distance) C4'-P energy: -115.289 bonds (distance) P-C4' energy: -96.574 flat angles C4'-P-C4' energy: -125.815 flat angles P-C4'-P energy: -99.750 tors. eta vs tors. theta energy: -162.252 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1945.390069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.390069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.890060 (E_RNA) where: Base-Base interactions energy: -1422.503 where: short stacking energy: -606.512 Base-Backbone interact. energy: -1.811 local terms energy: -538.575987 where: bonds (distance) C4'-P energy: -95.503 bonds (distance) P-C4' energy: -93.386 flat angles C4'-P-C4' energy: -119.303 flat angles P-C4'-P energy: -75.285 tors. eta vs tors. theta energy: -155.100 Dist. restrs. and SS energy: 17.500 (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: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1912.664590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.664590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.758774 (E_RNA) where: Base-Base interactions energy: -1391.014 where: short stacking energy: -584.182 Base-Backbone interact. energy: 0.067 local terms energy: -532.812306 where: bonds (distance) C4'-P energy: -91.794 bonds (distance) P-C4' energy: -113.773 flat angles C4'-P-C4' energy: -114.611 flat angles P-C4'-P energy: -73.971 tors. eta vs tors. theta energy: -138.664 Dist. restrs. and SS energy: 11.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1805.466437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.466437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.005650 (E_RNA) where: Base-Base interactions energy: -1292.566 where: short stacking energy: -518.222 Base-Backbone interact. energy: -2.315 local terms energy: -516.124979 where: bonds (distance) C4'-P energy: -90.977 bonds (distance) P-C4' energy: -97.529 flat angles C4'-P-C4' energy: -120.379 flat angles P-C4'-P energy: -73.536 tors. eta vs tors. theta energy: -133.704 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1752.827120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.827120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.642289 (E_RNA) where: Base-Base interactions energy: -1260.760 where: short stacking energy: -519.185 Base-Backbone interact. energy: 0.264 local terms energy: -501.146000 where: bonds (distance) C4'-P energy: -79.377 bonds (distance) P-C4' energy: -111.496 flat angles C4'-P-C4' energy: -115.304 flat angles P-C4'-P energy: -70.593 tors. eta vs tors. theta energy: -124.375 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: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1680.704836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.704836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.945836 (E_RNA) where: Base-Base interactions energy: -1221.371 where: short stacking energy: -515.306 Base-Backbone interact. energy: -1.444 local terms energy: -466.131005 where: bonds (distance) C4'-P energy: -87.311 bonds (distance) P-C4' energy: -87.912 flat angles C4'-P-C4' energy: -102.340 flat angles P-C4'-P energy: -58.397 tors. eta vs tors. theta energy: -130.171 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: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1548.266502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.266502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.353389 (E_RNA) where: Base-Base interactions energy: -1129.338 where: short stacking energy: -452.392 Base-Backbone interact. energy: -1.849 local terms energy: -424.166548 where: bonds (distance) C4'-P energy: -82.818 bonds (distance) P-C4' energy: -75.894 flat angles C4'-P-C4' energy: -104.048 flat angles P-C4'-P energy: -53.950 tors. eta vs tors. theta energy: -107.457 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1516.091917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.091917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.361368 (E_RNA) where: Base-Base interactions energy: -1082.985 where: short stacking energy: -446.379 Base-Backbone interact. energy: -1.066 local terms energy: -442.310295 where: bonds (distance) C4'-P energy: -79.990 bonds (distance) P-C4' energy: -84.042 flat angles C4'-P-C4' energy: -99.817 flat angles P-C4'-P energy: -78.049 tors. eta vs tors. theta energy: -100.413 Dist. restrs. and SS energy: 10.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1449.990404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.990404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.355677 (E_RNA) where: Base-Base interactions energy: -1041.980 where: short stacking energy: -444.672 Base-Backbone interact. energy: 1.048 local terms energy: -423.423812 where: bonds (distance) C4'-P energy: -94.924 bonds (distance) P-C4' energy: -78.886 flat angles C4'-P-C4' energy: -89.941 flat angles P-C4'-P energy: -63.399 tors. eta vs tors. theta energy: -96.275 Dist. restrs. and SS energy: 14.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2130.984297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.984297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.578398 (E_RNA) where: Base-Base interactions energy: -1513.072 where: short stacking energy: -644.540 Base-Backbone interact. energy: -3.152 local terms energy: -622.354903 where: bonds (distance) C4'-P energy: -118.473 bonds (distance) P-C4' energy: -110.906 flat angles C4'-P-C4' energy: -131.273 flat angles P-C4'-P energy: -94.378 tors. eta vs tors. theta energy: -167.324 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2049.549532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.549532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.036785 (E_RNA) where: Base-Base interactions energy: -1470.366 where: short stacking energy: -610.023 Base-Backbone interact. energy: -1.273 local terms energy: -581.398167 where: bonds (distance) C4'-P energy: -101.210 bonds (distance) P-C4' energy: -108.206 flat angles C4'-P-C4' energy: -126.485 flat angles P-C4'-P energy: -80.710 tors. eta vs tors. theta energy: -164.787 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: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1962.265460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.265460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.190240 (E_RNA) where: Base-Base interactions energy: -1402.970 where: short stacking energy: -601.897 Base-Backbone interact. energy: -2.591 local terms energy: -577.629221 where: bonds (distance) C4'-P energy: -106.923 bonds (distance) P-C4' energy: -99.119 flat angles C4'-P-C4' energy: -121.930 flat angles P-C4'-P energy: -85.316 tors. eta vs tors. theta energy: -164.341 Dist. restrs. and SS energy: 20.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1896.759605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.759605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.497179 (E_RNA) where: Base-Base interactions energy: -1370.890 where: short stacking energy: -550.119 Base-Backbone interact. energy: -3.945 local terms energy: -531.661656 where: bonds (distance) C4'-P energy: -92.854 bonds (distance) P-C4' energy: -107.572 flat angles C4'-P-C4' energy: -118.336 flat angles P-C4'-P energy: -69.956 tors. eta vs tors. theta energy: -142.944 Dist. restrs. and SS energy: 9.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1815.892640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.892640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.319717 (E_RNA) where: Base-Base interactions energy: -1301.764 where: short stacking energy: -523.926 Base-Backbone interact. energy: -2.658 local terms energy: -517.897915 where: bonds (distance) C4'-P energy: -97.774 bonds (distance) P-C4' energy: -101.287 flat angles C4'-P-C4' energy: -114.328 flat angles P-C4'-P energy: -73.515 tors. eta vs tors. theta energy: -130.994 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1767.870624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.870624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.752167 (E_RNA) where: Base-Base interactions energy: -1278.360 where: short stacking energy: -531.137 Base-Backbone interact. energy: 3.746 local terms energy: -501.138808 where: bonds (distance) C4'-P energy: -91.521 bonds (distance) P-C4' energy: -89.478 flat angles C4'-P-C4' energy: -120.357 flat angles P-C4'-P energy: -77.108 tors. eta vs tors. theta energy: -122.676 Dist. restrs. and SS energy: 7.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1643.184194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.184194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.912608 (E_RNA) where: Base-Base interactions energy: -1180.714 where: short stacking energy: -468.535 Base-Backbone interact. energy: -2.155 local terms energy: -468.043531 where: bonds (distance) C4'-P energy: -79.341 bonds (distance) P-C4' energy: -111.705 flat angles C4'-P-C4' energy: -107.847 flat angles P-C4'-P energy: -56.865 tors. eta vs tors. theta energy: -112.285 Dist. restrs. and SS energy: 7.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1540.099779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.099779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.588181 (E_RNA) where: Base-Base interactions energy: -1121.913 where: short stacking energy: -477.912 Base-Backbone interact. energy: 0.362 local terms energy: -428.037636 where: bonds (distance) C4'-P energy: -77.484 bonds (distance) P-C4' energy: -96.765 flat angles C4'-P-C4' energy: -89.136 flat angles P-C4'-P energy: -62.350 tors. eta vs tors. theta energy: -102.303 Dist. restrs. and SS energy: 9.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1490.625897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.625897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.665511 (E_RNA) where: Base-Base interactions energy: -1077.281 where: short stacking energy: -428.033 Base-Backbone interact. energy: 0.248 local terms energy: -425.632514 where: bonds (distance) C4'-P energy: -86.975 bonds (distance) P-C4' energy: -83.636 flat angles C4'-P-C4' energy: -94.023 flat angles P-C4'-P energy: -55.967 tors. eta vs tors. theta energy: -105.032 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: 61 Temperature: 1.350000 Total energy: -1388.339198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.339198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.961030 (E_RNA) where: Base-Base interactions energy: -968.909 where: short stacking energy: -410.848 Base-Backbone interact. energy: -3.074 local terms energy: -433.978127 where: bonds (distance) C4'-P energy: -99.917 bonds (distance) P-C4' energy: -73.656 flat angles C4'-P-C4' energy: -94.227 flat angles P-C4'-P energy: -63.580 tors. eta vs tors. theta energy: -102.599 Dist. restrs. and SS energy: 17.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2112.059946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.059946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.813734 (E_RNA) where: Base-Base interactions energy: -1506.411 where: short stacking energy: -649.992 Base-Backbone interact. energy: -1.335 local terms energy: -610.068452 where: bonds (distance) C4'-P energy: -108.920 bonds (distance) P-C4' energy: -117.104 flat angles C4'-P-C4' energy: -124.277 flat angles P-C4'-P energy: -87.237 tors. eta vs tors. theta energy: -172.529 Dist. restrs. and SS energy: 5.754 (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: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2054.308526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.308526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.617505 (E_RNA) where: Base-Base interactions energy: -1462.176 where: short stacking energy: -599.029 Base-Backbone interact. energy: -2.026 local terms energy: -594.414604 where: bonds (distance) C4'-P energy: -119.948 bonds (distance) P-C4' energy: -115.363 flat angles C4'-P-C4' energy: -108.594 flat angles P-C4'-P energy: -85.529 tors. eta vs tors. theta energy: -164.980 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1957.460216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.460216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.308746 (E_RNA) where: Base-Base interactions energy: -1385.300 where: short stacking energy: -553.922 Base-Backbone interact. energy: -1.424 local terms energy: -580.584441 where: bonds (distance) C4'-P energy: -115.920 bonds (distance) P-C4' energy: -118.454 flat angles C4'-P-C4' energy: -120.470 flat angles P-C4'-P energy: -84.907 tors. eta vs tors. theta energy: -140.833 Dist. restrs. and SS energy: 9.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1883.487099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.487099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.637339 (E_RNA) where: Base-Base interactions energy: -1329.321 where: short stacking energy: -542.802 Base-Backbone interact. energy: -4.060 local terms energy: -565.256219 where: bonds (distance) C4'-P energy: -99.688 bonds (distance) P-C4' energy: -117.347 flat angles C4'-P-C4' energy: -116.221 flat angles P-C4'-P energy: -83.273 tors. eta vs tors. theta energy: -148.727 Dist. restrs. and SS energy: 15.150 (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: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1809.481690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.481690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.424588 (E_RNA) where: Base-Base interactions energy: -1274.122 where: short stacking energy: -535.312 Base-Backbone interact. energy: 0.564 local terms energy: -541.866448 where: bonds (distance) C4'-P energy: -102.573 bonds (distance) P-C4' energy: -116.566 flat angles C4'-P-C4' energy: -115.527 flat angles P-C4'-P energy: -71.560 tors. eta vs tors. theta energy: -135.640 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1759.466140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.466140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.853412 (E_RNA) where: Base-Base interactions energy: -1243.923 where: short stacking energy: -528.585 Base-Backbone interact. energy: -0.163 local terms energy: -522.767135 where: bonds (distance) C4'-P energy: -99.245 bonds (distance) P-C4' energy: -98.121 flat angles C4'-P-C4' energy: -122.712 flat angles P-C4'-P energy: -71.790 tors. eta vs tors. theta energy: -130.899 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1671.635360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.635360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.251746 (E_RNA) where: Base-Base interactions energy: -1194.880 where: short stacking energy: -491.354 Base-Backbone interact. energy: -3.873 local terms energy: -479.498820 where: bonds (distance) C4'-P energy: -74.883 bonds (distance) P-C4' energy: -106.966 flat angles C4'-P-C4' energy: -107.974 flat angles P-C4'-P energy: -62.051 tors. eta vs tors. theta energy: -127.625 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1564.992110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.992110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.070684 (E_RNA) where: Base-Base interactions energy: -1144.218 where: short stacking energy: -480.520 Base-Backbone interact. energy: 0.816 local terms energy: -438.668699 where: bonds (distance) C4'-P energy: -78.495 bonds (distance) P-C4' energy: -99.352 flat angles C4'-P-C4' energy: -91.080 flat angles P-C4'-P energy: -64.091 tors. eta vs tors. theta energy: -105.650 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: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1488.995119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.995119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.320643 (E_RNA) where: Base-Base interactions energy: -1086.779 where: short stacking energy: -463.308 Base-Backbone interact. energy: -0.763 local terms energy: -414.778537 where: bonds (distance) C4'-P energy: -73.946 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -101.427 flat angles P-C4'-P energy: -72.019 tors. eta vs tors. theta energy: -116.428 Dist. restrs. and SS energy: 13.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1397.730222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.730222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.087677 (E_RNA) where: Base-Base interactions energy: -988.885 where: short stacking energy: -421.037 Base-Backbone interact. energy: -3.992 local terms energy: -420.210997 where: bonds (distance) C4'-P energy: -82.234 bonds (distance) P-C4' energy: -87.541 flat angles C4'-P-C4' energy: -98.410 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -106.422 Dist. restrs. and SS energy: 15.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2120.443092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.443092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.824934 (E_RNA) where: Base-Base interactions energy: -1525.336 where: short stacking energy: -637.298 Base-Backbone interact. energy: -0.498 local terms energy: -598.991437 where: bonds (distance) C4'-P energy: -105.319 bonds (distance) P-C4' energy: -109.448 flat angles C4'-P-C4' energy: -128.525 flat angles P-C4'-P energy: -93.405 tors. eta vs tors. theta energy: -162.295 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: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2035.870047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.870047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.500202 (E_RNA) where: Base-Base interactions energy: -1465.332 where: short stacking energy: -600.550 Base-Backbone interact. energy: -3.296 local terms energy: -570.872550 where: bonds (distance) C4'-P energy: -86.673 bonds (distance) P-C4' energy: -115.951 flat angles C4'-P-C4' energy: -124.235 flat angles P-C4'-P energy: -83.206 tors. eta vs tors. theta energy: -160.807 Dist. restrs. and SS energy: 3.630 (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: 63 Temperature: 1.000000 Total energy: -1997.566930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.566930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.654586 (E_RNA) where: Base-Base interactions energy: -1437.931 where: short stacking energy: -591.592 Base-Backbone interact. energy: 0.174 local terms energy: -568.897205 where: bonds (distance) C4'-P energy: -100.981 bonds (distance) P-C4' energy: -108.556 flat angles C4'-P-C4' energy: -112.404 flat angles P-C4'-P energy: -89.691 tors. eta vs tors. theta energy: -157.265 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: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1886.368907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.368907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.796004 (E_RNA) where: Base-Base interactions energy: -1350.920 where: short stacking energy: -572.552 Base-Backbone interact. energy: -2.893 local terms energy: -541.982051 where: bonds (distance) C4'-P energy: -95.986 bonds (distance) P-C4' energy: -102.891 flat angles C4'-P-C4' energy: -122.234 flat angles P-C4'-P energy: -79.462 tors. eta vs tors. theta energy: -141.409 Dist. restrs. and SS energy: 9.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1816.219101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.219101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.789177 (E_RNA) where: Base-Base interactions energy: -1286.620 where: short stacking energy: -538.737 Base-Backbone interact. energy: -1.363 local terms energy: -538.805505 where: bonds (distance) C4'-P energy: -103.096 bonds (distance) P-C4' energy: -115.142 flat angles C4'-P-C4' energy: -117.349 flat angles P-C4'-P energy: -73.834 tors. eta vs tors. theta energy: -129.385 Dist. restrs. and SS energy: 10.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1759.878953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.878953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.954055 (E_RNA) where: Base-Base interactions energy: -1234.105 where: short stacking energy: -525.015 Base-Backbone interact. energy: 4.341 local terms energy: -538.190234 where: bonds (distance) C4'-P energy: -107.881 bonds (distance) P-C4' energy: -112.870 flat angles C4'-P-C4' energy: -115.113 flat angles P-C4'-P energy: -77.574 tors. eta vs tors. theta energy: -124.753 Dist. restrs. and SS energy: 8.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1652.745730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.745730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.180133 (E_RNA) where: Base-Base interactions energy: -1174.319 where: short stacking energy: -512.911 Base-Backbone interact. energy: 0.091 local terms energy: -490.952155 where: bonds (distance) C4'-P energy: -96.871 bonds (distance) P-C4' energy: -95.807 flat angles C4'-P-C4' energy: -91.279 flat angles P-C4'-P energy: -75.336 tors. eta vs tors. theta energy: -131.659 Dist. restrs. and SS energy: 12.434 (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: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1589.187057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.187057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.168959 (E_RNA) where: Base-Base interactions energy: -1134.421 where: short stacking energy: -483.570 Base-Backbone interact. energy: 0.392 local terms energy: -467.139805 where: bonds (distance) C4'-P energy: -66.744 bonds (distance) P-C4' energy: -96.218 flat angles C4'-P-C4' energy: -114.346 flat angles P-C4'-P energy: -62.193 tors. eta vs tors. theta energy: -127.638 Dist. restrs. and SS energy: 11.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1485.915663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.915663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.990670 (E_RNA) where: Base-Base interactions energy: -1070.483 where: short stacking energy: -441.328 Base-Backbone interact. energy: 1.434 local terms energy: -428.941645 where: bonds (distance) C4'-P energy: -81.596 bonds (distance) P-C4' energy: -93.511 flat angles C4'-P-C4' energy: -83.482 flat angles P-C4'-P energy: -62.729 tors. eta vs tors. theta energy: -107.624 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: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1375.533744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.533744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.537421 (E_RNA) where: Base-Base interactions energy: -1008.688 where: short stacking energy: -403.701 Base-Backbone interact. energy: -2.368 local terms energy: -380.481322 where: bonds (distance) C4'-P energy: -81.972 bonds (distance) P-C4' energy: -73.486 flat angles C4'-P-C4' energy: -88.836 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -89.906 Dist. restrs. and SS energy: 16.004 (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: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2109.780028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.780028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.844998 (E_RNA) where: Base-Base interactions energy: -1496.279 where: short stacking energy: -647.103 Base-Backbone interact. energy: -1.311 local terms energy: -616.254844 where: bonds (distance) C4'-P energy: -100.220 bonds (distance) P-C4' energy: -125.014 flat angles C4'-P-C4' energy: -127.509 flat angles P-C4'-P energy: -86.398 tors. eta vs tors. theta energy: -177.113 Dist. restrs. and SS energy: 4.065 (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: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2065.653077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.653077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.155685 (E_RNA) where: Base-Base interactions energy: -1500.149 where: short stacking energy: -604.414 Base-Backbone interact. energy: -4.367 local terms energy: -565.639671 where: bonds (distance) C4'-P energy: -106.088 bonds (distance) P-C4' energy: -103.621 flat angles C4'-P-C4' energy: -125.294 flat angles P-C4'-P energy: -76.306 tors. eta vs tors. theta energy: -154.331 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1953.512701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.512701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.544904 (E_RNA) where: Base-Base interactions energy: -1415.541 where: short stacking energy: -578.733 Base-Backbone interact. energy: -3.860 local terms energy: -544.144059 where: bonds (distance) C4'-P energy: -108.233 bonds (distance) P-C4' energy: -109.232 flat angles C4'-P-C4' energy: -112.777 flat angles P-C4'-P energy: -72.534 tors. eta vs tors. theta energy: -141.369 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: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1887.941722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.941722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.434775 (E_RNA) where: Base-Base interactions energy: -1345.973 where: short stacking energy: -541.465 Base-Backbone interact. energy: -0.607 local terms energy: -547.855575 where: bonds (distance) C4'-P energy: -101.194 bonds (distance) P-C4' energy: -121.301 flat angles C4'-P-C4' energy: -109.599 flat angles P-C4'-P energy: -78.358 tors. eta vs tors. theta energy: -137.403 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1807.014262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.014262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.849973 (E_RNA) where: Base-Base interactions energy: -1299.901 where: short stacking energy: -557.781 Base-Backbone interact. energy: 1.694 local terms energy: -519.643137 where: bonds (distance) C4'-P energy: -99.607 bonds (distance) P-C4' energy: -99.846 flat angles C4'-P-C4' energy: -103.362 flat angles P-C4'-P energy: -75.215 tors. eta vs tors. theta energy: -141.614 Dist. restrs. and SS energy: 10.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1743.436499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.436499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.911200 (E_RNA) where: Base-Base interactions energy: -1267.535 where: short stacking energy: -529.506 Base-Backbone interact. energy: -0.094 local terms energy: -488.282314 where: bonds (distance) C4'-P energy: -75.137 bonds (distance) P-C4' energy: -87.534 flat angles C4'-P-C4' energy: -115.246 flat angles P-C4'-P energy: -73.729 tors. eta vs tors. theta energy: -136.636 Dist. restrs. and SS energy: 12.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1672.810600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.810600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.092108 (E_RNA) where: Base-Base interactions energy: -1196.031 where: short stacking energy: -476.347 Base-Backbone interact. energy: -0.263 local terms energy: -485.798522 where: bonds (distance) C4'-P energy: -105.253 bonds (distance) P-C4' energy: -85.486 flat angles C4'-P-C4' energy: -119.361 flat angles P-C4'-P energy: -69.172 tors. eta vs tors. theta energy: -106.526 Dist. restrs. and SS energy: 9.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1562.191653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.191653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.651231 (E_RNA) where: Base-Base interactions energy: -1111.939 where: short stacking energy: -476.126 Base-Backbone interact. energy: -1.724 local terms energy: -458.988099 where: bonds (distance) C4'-P energy: -102.114 bonds (distance) P-C4' energy: -79.804 flat angles C4'-P-C4' energy: -97.614 flat angles P-C4'-P energy: -71.253 tors. eta vs tors. theta energy: -108.204 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: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1473.563357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.563357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.855491 (E_RNA) where: Base-Base interactions energy: -1037.091 where: short stacking energy: -438.262 Base-Backbone interact. energy: -4.056 local terms energy: -443.709032 where: bonds (distance) C4'-P energy: -92.144 bonds (distance) P-C4' energy: -84.963 flat angles C4'-P-C4' energy: -105.812 flat angles P-C4'-P energy: -66.241 tors. eta vs tors. theta energy: -94.549 Dist. restrs. and SS energy: 11.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1386.057186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.057186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.751283 (E_RNA) where: Base-Base interactions energy: -990.806 where: short stacking energy: -423.618 Base-Backbone interact. energy: -1.917 local terms energy: -421.028208 where: bonds (distance) C4'-P energy: -87.678 bonds (distance) P-C4' energy: -83.744 flat angles C4'-P-C4' energy: -90.337 flat angles P-C4'-P energy: -58.744 tors. eta vs tors. theta energy: -100.525 Dist. restrs. and SS energy: 27.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2102.089265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.089265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.525599 (E_RNA) where: Base-Base interactions energy: -1538.771 where: short stacking energy: -642.047 Base-Backbone interact. energy: 0.785 local terms energy: -570.539571 where: bonds (distance) C4'-P energy: -107.997 bonds (distance) P-C4' energy: -102.597 flat angles C4'-P-C4' energy: -115.498 flat angles P-C4'-P energy: -72.564 tors. eta vs tors. theta energy: -171.883 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: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2088.801314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.801314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.560435 (E_RNA) where: Base-Base interactions energy: -1508.870 where: short stacking energy: -582.050 Base-Backbone interact. energy: -2.976 local terms energy: -582.714687 where: bonds (distance) C4'-P energy: -105.569 bonds (distance) P-C4' energy: -119.457 flat angles C4'-P-C4' energy: -117.698 flat angles P-C4'-P energy: -77.218 tors. eta vs tors. theta energy: -162.772 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1935.388919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.388919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.137584 (E_RNA) where: Base-Base interactions energy: -1395.483 where: short stacking energy: -598.113 Base-Backbone interact. energy: -2.830 local terms energy: -547.824741 where: bonds (distance) C4'-P energy: -104.329 bonds (distance) P-C4' energy: -90.794 flat angles C4'-P-C4' energy: -115.251 flat angles P-C4'-P energy: -80.467 tors. eta vs tors. theta energy: -156.984 Dist. restrs. and SS energy: 10.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1860.905860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.905860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.034302 (E_RNA) where: Base-Base interactions energy: -1317.376 where: short stacking energy: -560.447 Base-Backbone interact. energy: -3.441 local terms energy: -552.217634 where: bonds (distance) C4'-P energy: -100.938 bonds (distance) P-C4' energy: -103.247 flat angles C4'-P-C4' energy: -128.611 flat angles P-C4'-P energy: -79.306 tors. eta vs tors. theta energy: -140.117 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: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1858.300042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.300042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.278576 (E_RNA) where: Base-Base interactions energy: -1350.986 where: short stacking energy: -547.939 Base-Backbone interact. energy: -2.485 local terms energy: -513.807400 where: bonds (distance) C4'-P energy: -94.659 bonds (distance) P-C4' energy: -94.845 flat angles C4'-P-C4' energy: -113.208 flat angles P-C4'-P energy: -76.973 tors. eta vs tors. theta energy: -134.122 Dist. restrs. and SS energy: 8.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1739.710734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.710734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.116299 (E_RNA) where: Base-Base interactions energy: -1255.423 where: short stacking energy: -520.665 Base-Backbone interact. energy: -2.765 local terms energy: -491.928012 where: bonds (distance) C4'-P energy: -86.330 bonds (distance) P-C4' energy: -97.159 flat angles C4'-P-C4' energy: -113.819 flat angles P-C4'-P energy: -70.015 tors. eta vs tors. theta energy: -124.605 Dist. restrs. and SS energy: 10.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1674.196086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.196086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.873735 (E_RNA) where: Base-Base interactions energy: -1223.102 where: short stacking energy: -507.654 Base-Backbone interact. energy: -1.257 local terms energy: -460.514261 where: bonds (distance) C4'-P energy: -86.788 bonds (distance) P-C4' energy: -90.312 flat angles C4'-P-C4' energy: -103.555 flat angles P-C4'-P energy: -56.056 tors. eta vs tors. theta energy: -123.802 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: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1567.909507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.909507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.177277 (E_RNA) where: Base-Base interactions energy: -1111.273 where: short stacking energy: -464.940 Base-Backbone interact. energy: -0.840 local terms energy: -463.063437 where: bonds (distance) C4'-P energy: -92.535 bonds (distance) P-C4' energy: -101.200 flat angles C4'-P-C4' energy: -103.506 flat angles P-C4'-P energy: -48.646 tors. eta vs tors. theta energy: -117.178 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1473.885163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.885163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.561634 (E_RNA) where: Base-Base interactions energy: -1062.340 where: short stacking energy: -439.251 Base-Backbone interact. energy: 0.225 local terms energy: -427.446871 where: bonds (distance) C4'-P energy: -90.451 bonds (distance) P-C4' energy: -82.260 flat angles C4'-P-C4' energy: -91.600 flat angles P-C4'-P energy: -55.626 tors. eta vs tors. theta energy: -107.510 Dist. restrs. and SS energy: 15.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1354.530693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.530693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.925597 (E_RNA) where: Base-Base interactions energy: -951.227 where: short stacking energy: -400.215 Base-Backbone interact. energy: -2.481 local terms energy: -421.218013 where: bonds (distance) C4'-P energy: -84.807 bonds (distance) P-C4' energy: -105.937 flat angles C4'-P-C4' energy: -88.212 flat angles P-C4'-P energy: -65.408 tors. eta vs tors. theta energy: -76.854 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: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2136.870202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.870202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.797351 (E_RNA) where: Base-Base interactions energy: -1531.687 where: short stacking energy: -641.531 Base-Backbone interact. energy: -2.663 local terms energy: -606.447126 where: bonds (distance) C4'-P energy: -120.754 bonds (distance) P-C4' energy: -105.222 flat angles C4'-P-C4' energy: -122.499 flat angles P-C4'-P energy: -89.418 tors. eta vs tors. theta energy: -168.554 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: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2083.991750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.991750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.311830 (E_RNA) where: Base-Base interactions energy: -1496.985 where: short stacking energy: -604.696 Base-Backbone interact. energy: -1.684 local terms energy: -591.642691 where: bonds (distance) C4'-P energy: -98.532 bonds (distance) P-C4' energy: -120.754 flat angles C4'-P-C4' energy: -125.722 flat angles P-C4'-P energy: -86.910 tors. eta vs tors. theta energy: -159.725 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1952.321121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.321121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.313614 (E_RNA) where: Base-Base interactions energy: -1387.648 where: short stacking energy: -583.185 Base-Backbone interact. energy: -2.098 local terms energy: -569.568081 where: bonds (distance) C4'-P energy: -112.628 bonds (distance) P-C4' energy: -107.659 flat angles C4'-P-C4' energy: -119.015 flat angles P-C4'-P energy: -73.897 tors. eta vs tors. theta energy: -156.369 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1894.868234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.868234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.166335 (E_RNA) where: Base-Base interactions energy: -1358.521 where: short stacking energy: -552.284 Base-Backbone interact. energy: -2.068 local terms energy: -542.576831 where: bonds (distance) C4'-P energy: -97.324 bonds (distance) P-C4' energy: -101.826 flat angles C4'-P-C4' energy: -122.585 flat angles P-C4'-P energy: -62.004 tors. eta vs tors. theta energy: -158.838 Dist. restrs. and SS energy: 8.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1851.287367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.287367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.231913 (E_RNA) where: Base-Base interactions energy: -1375.307 where: short stacking energy: -542.202 Base-Backbone interact. energy: -1.395 local terms energy: -483.530835 where: bonds (distance) C4'-P energy: -95.805 bonds (distance) P-C4' energy: -82.797 flat angles C4'-P-C4' energy: -112.157 flat angles P-C4'-P energy: -64.167 tors. eta vs tors. theta energy: -128.605 Dist. restrs. and SS energy: 8.945 (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: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1822.131148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.131148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.591650 (E_RNA) where: Base-Base interactions energy: -1323.174 where: short stacking energy: -532.067 Base-Backbone interact. energy: -2.781 local terms energy: -506.636011 where: bonds (distance) C4'-P energy: -86.190 bonds (distance) P-C4' energy: -102.382 flat angles C4'-P-C4' energy: -101.542 flat angles P-C4'-P energy: -74.076 tors. eta vs tors. theta energy: -142.447 Dist. restrs. and SS energy: 10.461 (S_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: 66 Temperature: 1.200000 Total energy: -1654.338267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.338267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.645772 (E_RNA) where: Base-Base interactions energy: -1173.280 where: short stacking energy: -470.693 Base-Backbone interact. energy: -1.287 local terms energy: -495.078405 where: bonds (distance) C4'-P energy: -96.500 bonds (distance) P-C4' energy: -109.408 flat angles C4'-P-C4' energy: -109.262 flat angles P-C4'-P energy: -79.449 tors. eta vs tors. theta energy: -100.460 Dist. restrs. and SS energy: 15.308 (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: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1564.925614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.925614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.897714 (E_RNA) where: Base-Base interactions energy: -1136.230 where: short stacking energy: -448.416 Base-Backbone interact. energy: -3.981 local terms energy: -430.686405 where: bonds (distance) C4'-P energy: -64.268 bonds (distance) P-C4' energy: -72.822 flat angles C4'-P-C4' energy: -112.729 flat angles P-C4'-P energy: -81.986 tors. eta vs tors. theta energy: -98.882 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1504.119328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.119328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.813447 (E_RNA) where: Base-Base interactions energy: -1061.771 where: short stacking energy: -442.169 Base-Backbone interact. energy: -2.230 local terms energy: -453.812538 where: bonds (distance) C4'-P energy: -86.637 bonds (distance) P-C4' energy: -82.047 flat angles C4'-P-C4' energy: -98.432 flat angles P-C4'-P energy: -77.283 tors. eta vs tors. theta energy: -109.414 Dist. restrs. and SS energy: 13.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1402.617597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.617597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.993056 (E_RNA) where: Base-Base interactions energy: -1021.405 where: short stacking energy: -409.868 Base-Backbone interact. energy: 2.005 local terms energy: -402.593197 where: bonds (distance) C4'-P energy: -68.645 bonds (distance) P-C4' energy: -82.679 flat angles C4'-P-C4' energy: -97.759 flat angles P-C4'-P energy: -57.296 tors. eta vs tors. theta energy: -96.214 Dist. restrs. and SS energy: 19.375 (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: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2135.332019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.332019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.140162 (E_RNA) where: Base-Base interactions energy: -1528.472 where: short stacking energy: -647.713 Base-Backbone interact. energy: -0.608 local terms energy: -611.060319 where: bonds (distance) C4'-P energy: -116.893 bonds (distance) P-C4' energy: -116.483 flat angles C4'-P-C4' energy: -129.693 flat angles P-C4'-P energy: -78.199 tors. eta vs tors. theta energy: -169.793 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: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2029.475655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.475655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.717577 (E_RNA) where: Base-Base interactions energy: -1448.019 where: short stacking energy: -603.388 Base-Backbone interact. energy: 0.530 local terms energy: -585.228595 where: bonds (distance) C4'-P energy: -104.477 bonds (distance) P-C4' energy: -114.397 flat angles C4'-P-C4' energy: -129.866 flat angles P-C4'-P energy: -79.236 tors. eta vs tors. theta energy: -157.252 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1974.103321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.103321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.402631 (E_RNA) where: Base-Base interactions energy: -1448.370 where: short stacking energy: -596.139 Base-Backbone interact. energy: -1.991 local terms energy: -531.041293 where: bonds (distance) C4'-P energy: -94.314 bonds (distance) P-C4' energy: -92.532 flat angles C4'-P-C4' energy: -118.304 flat angles P-C4'-P energy: -71.467 tors. eta vs tors. theta energy: -154.424 Dist. restrs. and SS energy: 7.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1917.084313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.084313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.481379 (E_RNA) where: Base-Base interactions energy: -1379.961 where: short stacking energy: -546.852 Base-Backbone interact. energy: 0.548 local terms energy: -546.067822 where: bonds (distance) C4'-P energy: -84.471 bonds (distance) P-C4' energy: -107.278 flat angles C4'-P-C4' energy: -118.072 flat angles P-C4'-P energy: -82.263 tors. eta vs tors. theta energy: -153.984 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: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1882.240634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.240634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.265824 (E_RNA) where: Base-Base interactions energy: -1374.465 where: short stacking energy: -569.900 Base-Backbone interact. energy: -0.778 local terms energy: -517.022895 where: bonds (distance) C4'-P energy: -90.029 bonds (distance) P-C4' energy: -95.414 flat angles C4'-P-C4' energy: -110.283 flat angles P-C4'-P energy: -77.540 tors. eta vs tors. theta energy: -143.757 Dist. restrs. and SS energy: 10.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1783.363423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.363423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.082984 (E_RNA) where: Base-Base interactions energy: -1297.540 where: short stacking energy: -518.954 Base-Backbone interact. energy: -3.373 local terms energy: -489.170556 where: bonds (distance) C4'-P energy: -88.705 bonds (distance) P-C4' energy: -90.613 flat angles C4'-P-C4' energy: -109.871 flat angles P-C4'-P energy: -81.687 tors. eta vs tors. theta energy: -118.295 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1688.205224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.205224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.564629 (E_RNA) where: Base-Base interactions energy: -1208.735 where: short stacking energy: -507.549 Base-Backbone interact. energy: -2.637 local terms energy: -488.192984 where: bonds (distance) C4'-P energy: -93.590 bonds (distance) P-C4' energy: -100.662 flat angles C4'-P-C4' energy: -98.797 flat angles P-C4'-P energy: -70.544 tors. eta vs tors. theta energy: -124.600 Dist. restrs. and SS energy: 11.359 (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: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1586.183855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.183855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.483448 (E_RNA) where: Base-Base interactions energy: -1137.231 where: short stacking energy: -479.941 Base-Backbone interact. energy: 0.990 local terms energy: -459.242079 where: bonds (distance) C4'-P energy: -85.004 bonds (distance) P-C4' energy: -85.565 flat angles C4'-P-C4' energy: -109.309 flat angles P-C4'-P energy: -65.269 tors. eta vs tors. theta energy: -114.094 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: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1566.144915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.144915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.790136 (E_RNA) where: Base-Base interactions energy: -1112.931 where: short stacking energy: -463.358 Base-Backbone interact. energy: -0.669 local terms energy: -458.190201 where: bonds (distance) C4'-P energy: -90.625 bonds (distance) P-C4' energy: -78.222 flat angles C4'-P-C4' energy: -106.494 flat angles P-C4'-P energy: -60.724 tors. eta vs tors. theta energy: -122.125 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: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1424.831988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.831988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.884524 (E_RNA) where: Base-Base interactions energy: -1021.677 where: short stacking energy: -447.245 Base-Backbone interact. energy: -2.472 local terms energy: -420.736167 where: bonds (distance) C4'-P energy: -91.990 bonds (distance) P-C4' energy: -88.266 flat angles C4'-P-C4' energy: -94.979 flat angles P-C4'-P energy: -53.677 tors. eta vs tors. theta energy: -91.824 Dist. restrs. and SS energy: 20.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2136.246556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.246556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.113885 (E_RNA) where: Base-Base interactions energy: -1539.330 where: short stacking energy: -656.309 Base-Backbone interact. energy: -0.747 local terms energy: -601.037552 where: bonds (distance) C4'-P energy: -107.217 bonds (distance) P-C4' energy: -109.693 flat angles C4'-P-C4' energy: -127.304 flat angles P-C4'-P energy: -86.696 tors. eta vs tors. theta energy: -170.127 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2047.431576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.431576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.003602 (E_RNA) where: Base-Base interactions energy: -1475.230 where: short stacking energy: -610.732 Base-Backbone interact. energy: 0.853 local terms energy: -575.626441 where: bonds (distance) C4'-P energy: -112.347 bonds (distance) P-C4' energy: -105.549 flat angles C4'-P-C4' energy: -124.690 flat angles P-C4'-P energy: -82.782 tors. eta vs tors. theta energy: -150.259 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: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1937.639630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.639630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.321967 (E_RNA) where: Base-Base interactions energy: -1400.325 where: short stacking energy: -593.321 Base-Backbone interact. energy: 0.681 local terms energy: -545.677906 where: bonds (distance) C4'-P energy: -94.602 bonds (distance) P-C4' energy: -105.423 flat angles C4'-P-C4' energy: -112.092 flat angles P-C4'-P energy: -83.172 tors. eta vs tors. theta energy: -150.388 Dist. restrs. and SS energy: 7.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1879.264016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.264016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.456034 (E_RNA) where: Base-Base interactions energy: -1365.622 where: short stacking energy: -543.134 Base-Backbone interact. energy: -3.755 local terms energy: -523.079352 where: bonds (distance) C4'-P energy: -105.165 bonds (distance) P-C4' energy: -103.824 flat angles C4'-P-C4' energy: -108.444 flat angles P-C4'-P energy: -69.683 tors. eta vs tors. theta energy: -135.964 Dist. restrs. and SS energy: 13.192 (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: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1831.317392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.317392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.839728 (E_RNA) where: Base-Base interactions energy: -1327.473 where: short stacking energy: -543.387 Base-Backbone interact. energy: -0.899 local terms energy: -512.467799 where: bonds (distance) C4'-P energy: -102.916 bonds (distance) P-C4' energy: -95.874 flat angles C4'-P-C4' energy: -104.165 flat angles P-C4'-P energy: -75.464 tors. eta vs tors. theta energy: -134.049 Dist. restrs. and SS energy: 9.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1819.819602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.819602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.427761 (E_RNA) where: Base-Base interactions energy: -1320.994 where: short stacking energy: -545.945 Base-Backbone interact. energy: -1.881 local terms energy: -509.552788 where: bonds (distance) C4'-P energy: -96.263 bonds (distance) P-C4' energy: -98.542 flat angles C4'-P-C4' energy: -110.304 flat angles P-C4'-P energy: -61.150 tors. eta vs tors. theta energy: -143.294 Dist. restrs. and SS energy: 12.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1677.183813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.183813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.339674 (E_RNA) where: Base-Base interactions energy: -1201.011 where: short stacking energy: -506.709 Base-Backbone interact. energy: 1.204 local terms energy: -486.532382 where: bonds (distance) C4'-P energy: -98.952 bonds (distance) P-C4' energy: -98.889 flat angles C4'-P-C4' energy: -107.372 flat angles P-C4'-P energy: -61.529 tors. eta vs tors. theta energy: -119.791 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: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1507.354453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.354453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.887660 (E_RNA) where: Base-Base interactions energy: -1075.898 where: short stacking energy: -462.319 Base-Backbone interact. energy: 8.148 local terms energy: -455.137653 where: bonds (distance) C4'-P energy: -74.518 bonds (distance) P-C4' energy: -104.854 flat angles C4'-P-C4' energy: -100.623 flat angles P-C4'-P energy: -72.622 tors. eta vs tors. theta energy: -102.519 Dist. restrs. and SS energy: 15.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1520.154966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.154966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.500920 (E_RNA) where: Base-Base interactions energy: -1099.645 where: short stacking energy: -468.632 Base-Backbone interact. energy: -0.230 local terms energy: -434.626358 where: bonds (distance) C4'-P energy: -83.758 bonds (distance) P-C4' energy: -88.003 flat angles C4'-P-C4' energy: -98.920 flat angles P-C4'-P energy: -57.699 tors. eta vs tors. theta energy: -106.245 Dist. restrs. and SS energy: 14.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1389.604468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.604468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.903713 (E_RNA) where: Base-Base interactions energy: -985.247 where: short stacking energy: -419.004 Base-Backbone interact. energy: -0.351 local terms energy: -421.305180 where: bonds (distance) C4'-P energy: -75.930 bonds (distance) P-C4' energy: -101.001 flat angles C4'-P-C4' energy: -94.724 flat angles P-C4'-P energy: -54.171 tors. eta vs tors. theta energy: -95.480 Dist. restrs. and SS energy: 17.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2136.696617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.696617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.893350 (E_RNA) where: Base-Base interactions energy: -1523.809 where: short stacking energy: -665.942 Base-Backbone interact. energy: 0.295 local terms energy: -617.379162 where: bonds (distance) C4'-P energy: -109.888 bonds (distance) P-C4' energy: -118.340 flat angles C4'-P-C4' energy: -133.322 flat angles P-C4'-P energy: -80.226 tors. eta vs tors. theta energy: -175.604 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: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2057.100695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.100695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.844365 (E_RNA) where: Base-Base interactions energy: -1484.522 where: short stacking energy: -624.286 Base-Backbone interact. energy: -3.961 local terms energy: -571.361425 where: bonds (distance) C4'-P energy: -106.488 bonds (distance) P-C4' energy: -106.331 flat angles C4'-P-C4' energy: -127.513 flat angles P-C4'-P energy: -75.832 tors. eta vs tors. theta energy: -155.198 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1940.842989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.842989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.957759 (E_RNA) where: Base-Base interactions energy: -1396.476 where: short stacking energy: -574.346 Base-Backbone interact. energy: -1.588 local terms energy: -552.893412 where: bonds (distance) C4'-P energy: -98.647 bonds (distance) P-C4' energy: -110.962 flat angles C4'-P-C4' energy: -120.372 flat angles P-C4'-P energy: -75.156 tors. eta vs tors. theta energy: -147.756 Dist. restrs. and SS energy: 10.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1891.569999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.569999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.894283 (E_RNA) where: Base-Base interactions energy: -1366.169 where: short stacking energy: -570.879 Base-Backbone interact. energy: -4.071 local terms energy: -532.654003 where: bonds (distance) C4'-P energy: -96.002 bonds (distance) P-C4' energy: -97.277 flat angles C4'-P-C4' energy: -117.504 flat angles P-C4'-P energy: -70.534 tors. eta vs tors. theta energy: -151.336 Dist. restrs. and SS energy: 11.324 (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: 69 Temperature: 1.100000 Total energy: -1803.302527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.302527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.519194 (E_RNA) where: Base-Base interactions energy: -1280.067 where: short stacking energy: -522.729 Base-Backbone interact. energy: -3.435 local terms energy: -527.017631 where: bonds (distance) C4'-P energy: -100.448 bonds (distance) P-C4' energy: -110.461 flat angles C4'-P-C4' energy: -110.880 flat angles P-C4'-P energy: -79.844 tors. eta vs tors. theta energy: -125.385 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1834.568164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.568164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.851238 (E_RNA) where: Base-Base interactions energy: -1348.029 where: short stacking energy: -551.284 Base-Backbone interact. energy: -3.665 local terms energy: -494.157908 where: bonds (distance) C4'-P energy: -88.341 bonds (distance) P-C4' energy: -94.285 flat angles C4'-P-C4' energy: -108.454 flat angles P-C4'-P energy: -72.333 tors. eta vs tors. theta energy: -130.745 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: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1688.232754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.232754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.698821 (E_RNA) where: Base-Base interactions energy: -1216.149 where: short stacking energy: -516.389 Base-Backbone interact. energy: -2.869 local terms energy: -478.680329 where: bonds (distance) C4'-P energy: -99.963 bonds (distance) P-C4' energy: -93.813 flat angles C4'-P-C4' energy: -100.964 flat angles P-C4'-P energy: -61.983 tors. eta vs tors. theta energy: -121.958 Dist. restrs. and SS energy: 9.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1604.825762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.825762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.312152 (E_RNA) where: Base-Base interactions energy: -1117.433 where: short stacking energy: -468.151 Base-Backbone interact. energy: 0.697 local terms energy: -494.576373 where: bonds (distance) C4'-P energy: -97.290 bonds (distance) P-C4' energy: -90.106 flat angles C4'-P-C4' energy: -114.737 flat angles P-C4'-P energy: -72.103 tors. eta vs tors. theta energy: -120.340 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: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1497.837136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.837136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.429285 (E_RNA) where: Base-Base interactions energy: -1087.961 where: short stacking energy: -445.446 Base-Backbone interact. energy: -0.153 local terms energy: -417.315009 where: bonds (distance) C4'-P energy: -72.777 bonds (distance) P-C4' energy: -101.481 flat angles C4'-P-C4' energy: -87.665 flat angles P-C4'-P energy: -56.338 tors. eta vs tors. theta energy: -99.054 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1441.564501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.564501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.466951 (E_RNA) where: Base-Base interactions energy: -1033.657 where: short stacking energy: -422.615 Base-Backbone interact. energy: -4.511 local terms energy: -417.298812 where: bonds (distance) C4'-P energy: -86.273 bonds (distance) P-C4' energy: -72.842 flat angles C4'-P-C4' energy: -89.089 flat angles P-C4'-P energy: -65.418 tors. eta vs tors. theta energy: -103.677 Dist. restrs. and SS energy: 13.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2134.042856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.042856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.536556 (E_RNA) where: Base-Base interactions energy: -1533.529 where: short stacking energy: -645.628 Base-Backbone interact. energy: -2.390 local terms energy: -601.617281 where: bonds (distance) C4'-P energy: -99.693 bonds (distance) P-C4' energy: -107.439 flat angles C4'-P-C4' energy: -129.905 flat angles P-C4'-P energy: -91.459 tors. eta vs tors. theta energy: -173.121 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2049.138578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.138578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.812487 (E_RNA) where: Base-Base interactions energy: -1473.555 where: short stacking energy: -602.439 Base-Backbone interact. energy: -2.070 local terms energy: -577.187439 where: bonds (distance) C4'-P energy: -93.630 bonds (distance) P-C4' energy: -111.921 flat angles C4'-P-C4' energy: -128.926 flat angles P-C4'-P energy: -81.746 tors. eta vs tors. theta energy: -160.964 Dist. restrs. and SS energy: 3.674 (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: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1977.208945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.208945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.180155 (E_RNA) where: Base-Base interactions energy: -1415.294 where: short stacking energy: -569.309 Base-Backbone interact. energy: -3.588 local terms energy: -569.298790 where: bonds (distance) C4'-P energy: -112.085 bonds (distance) P-C4' energy: -106.603 flat angles C4'-P-C4' energy: -125.471 flat angles P-C4'-P energy: -72.549 tors. eta vs tors. theta energy: -152.591 Dist. restrs. and SS energy: 10.971 (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: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1894.029248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.029248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.130299 (E_RNA) where: Base-Base interactions energy: -1358.703 where: short stacking energy: -565.830 Base-Backbone interact. energy: -0.324 local terms energy: -543.102938 where: bonds (distance) C4'-P energy: -104.725 bonds (distance) P-C4' energy: -104.186 flat angles C4'-P-C4' energy: -128.312 flat angles P-C4'-P energy: -69.616 tors. eta vs tors. theta energy: -136.265 Dist. restrs. and SS energy: 8.101 (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: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1899.365357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.365357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.579887 (E_RNA) where: Base-Base interactions energy: -1379.171 where: short stacking energy: -589.053 Base-Backbone interact. energy: 0.886 local terms energy: -527.294657 where: bonds (distance) C4'-P energy: -100.168 bonds (distance) P-C4' energy: -101.012 flat angles C4'-P-C4' energy: -115.948 flat angles P-C4'-P energy: -78.132 tors. eta vs tors. theta energy: -132.035 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1791.273987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.273987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.413467 (E_RNA) where: Base-Base interactions energy: -1291.750 where: short stacking energy: -532.700 Base-Backbone interact. energy: -5.007 local terms energy: -504.655966 where: bonds (distance) C4'-P energy: -88.289 bonds (distance) P-C4' energy: -102.756 flat angles C4'-P-C4' energy: -108.168 flat angles P-C4'-P energy: -69.099 tors. eta vs tors. theta energy: -136.345 Dist. restrs. and SS energy: 10.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1668.471509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.471509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.339719 (E_RNA) where: Base-Base interactions energy: -1215.369 where: short stacking energy: -503.504 Base-Backbone interact. energy: 5.037 local terms energy: -474.008069 where: bonds (distance) C4'-P energy: -83.886 bonds (distance) P-C4' energy: -99.010 flat angles C4'-P-C4' energy: -100.744 flat angles P-C4'-P energy: -69.029 tors. eta vs tors. theta energy: -121.339 Dist. restrs. and SS energy: 15.868 (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: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1549.568594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.568594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.977157 (E_RNA) where: Base-Base interactions energy: -1107.897 where: short stacking energy: -453.050 Base-Backbone interact. energy: -2.395 local terms energy: -450.685674 where: bonds (distance) C4'-P energy: -89.914 bonds (distance) P-C4' energy: -98.021 flat angles C4'-P-C4' energy: -103.691 flat angles P-C4'-P energy: -59.635 tors. eta vs tors. theta energy: -99.425 Dist. restrs. and SS energy: 11.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1453.365797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.365797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.656605 (E_RNA) where: Base-Base interactions energy: -1049.710 where: short stacking energy: -429.118 Base-Backbone interact. energy: 4.323 local terms energy: -414.268925 where: bonds (distance) C4'-P energy: -81.458 bonds (distance) P-C4' energy: -84.839 flat angles C4'-P-C4' energy: -91.524 flat angles P-C4'-P energy: -54.665 tors. eta vs tors. theta energy: -101.783 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1379.003868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.003868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.752102 (E_RNA) where: Base-Base interactions energy: -985.575 where: short stacking energy: -397.926 Base-Backbone interact. energy: 3.110 local terms energy: -415.287720 where: bonds (distance) C4'-P energy: -72.159 bonds (distance) P-C4' energy: -95.133 flat angles C4'-P-C4' energy: -94.188 flat angles P-C4'-P energy: -56.932 tors. eta vs tors. theta energy: -96.875 Dist. restrs. and SS energy: 18.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2128.290259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.290259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.637282 (E_RNA) where: Base-Base interactions energy: -1536.345 where: short stacking energy: -643.064 Base-Backbone interact. energy: 1.655 local terms energy: -596.947745 where: bonds (distance) C4'-P energy: -101.932 bonds (distance) P-C4' energy: -118.413 flat angles C4'-P-C4' energy: -126.702 flat angles P-C4'-P energy: -84.755 tors. eta vs tors. theta energy: -165.145 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: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2058.930559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.930559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.965354 (E_RNA) where: Base-Base interactions energy: -1474.363 where: short stacking energy: -601.086 Base-Backbone interact. energy: -1.708 local terms energy: -585.894416 where: bonds (distance) C4'-P energy: -107.218 bonds (distance) P-C4' energy: -106.629 flat angles C4'-P-C4' energy: -125.863 flat angles P-C4'-P energy: -91.074 tors. eta vs tors. theta energy: -155.111 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1950.208309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.208309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.448733 (E_RNA) where: Base-Base interactions energy: -1401.340 where: short stacking energy: -564.316 Base-Backbone interact. energy: 1.143 local terms energy: -558.252162 where: bonds (distance) C4'-P energy: -103.337 bonds (distance) P-C4' energy: -111.972 flat angles C4'-P-C4' energy: -116.829 flat angles P-C4'-P energy: -75.870 tors. eta vs tors. theta energy: -150.244 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1883.350946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.350946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.832890 (E_RNA) where: Base-Base interactions energy: -1356.030 where: short stacking energy: -562.954 Base-Backbone interact. energy: -0.576 local terms energy: -532.227277 where: bonds (distance) C4'-P energy: -89.705 bonds (distance) P-C4' energy: -104.365 flat angles C4'-P-C4' energy: -127.027 flat angles P-C4'-P energy: -69.757 tors. eta vs tors. theta energy: -141.373 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: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1895.823788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.823788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.126113 (E_RNA) where: Base-Base interactions energy: -1378.185 where: short stacking energy: -561.863 Base-Backbone interact. energy: -3.379 local terms energy: -521.561930 where: bonds (distance) C4'-P energy: -91.875 bonds (distance) P-C4' energy: -90.494 flat angles C4'-P-C4' energy: -106.623 flat angles P-C4'-P energy: -87.791 tors. eta vs tors. theta energy: -144.779 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1816.477263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.477263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.318970 (E_RNA) where: Base-Base interactions energy: -1316.480 where: short stacking energy: -528.426 Base-Backbone interact. energy: -2.676 local terms energy: -507.162856 where: bonds (distance) C4'-P energy: -106.103 bonds (distance) P-C4' energy: -81.554 flat angles C4'-P-C4' energy: -102.512 flat angles P-C4'-P energy: -81.623 tors. eta vs tors. theta energy: -135.371 Dist. restrs. and SS energy: 9.842 (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: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1676.416807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.416807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.010238 (E_RNA) where: Base-Base interactions energy: -1216.505 where: short stacking energy: -501.619 Base-Backbone interact. energy: 3.551 local terms energy: -475.056186 where: bonds (distance) C4'-P energy: -95.554 bonds (distance) P-C4' energy: -99.480 flat angles C4'-P-C4' energy: -102.863 flat angles P-C4'-P energy: -53.700 tors. eta vs tors. theta energy: -123.459 Dist. restrs. and SS energy: 11.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1509.420741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.420741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.072497 (E_RNA) where: Base-Base interactions energy: -1061.617 where: short stacking energy: -449.134 Base-Backbone interact. energy: 0.440 local terms energy: -460.896111 where: bonds (distance) C4'-P energy: -84.757 bonds (distance) P-C4' energy: -102.192 flat angles C4'-P-C4' energy: -101.783 flat angles P-C4'-P energy: -77.471 tors. eta vs tors. theta energy: -94.693 Dist. restrs. and SS energy: 12.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1517.116567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.116567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.013616 (E_RNA) where: Base-Base interactions energy: -1106.484 where: short stacking energy: -458.807 Base-Backbone interact. energy: -1.470 local terms energy: -422.059405 where: bonds (distance) C4'-P energy: -82.529 bonds (distance) P-C4' energy: -67.943 flat angles C4'-P-C4' energy: -89.154 flat angles P-C4'-P energy: -72.326 tors. eta vs tors. theta energy: -110.107 Dist. restrs. and SS energy: 12.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1448.423329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.423329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.473182 (E_RNA) where: Base-Base interactions energy: -1014.524 where: short stacking energy: -422.231 Base-Backbone interact. energy: 0.173 local terms energy: -443.122356 where: bonds (distance) C4'-P energy: -82.719 bonds (distance) P-C4' energy: -105.672 flat angles C4'-P-C4' energy: -81.593 flat angles P-C4'-P energy: -76.680 tors. eta vs tors. theta energy: -96.457 Dist. restrs. and SS energy: 9.050 (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: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2129.830801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.830801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.543316 (E_RNA) where: Base-Base interactions energy: -1523.741 where: short stacking energy: -655.939 Base-Backbone interact. energy: -0.625 local terms energy: -609.176889 where: bonds (distance) C4'-P energy: -112.925 bonds (distance) P-C4' energy: -105.746 flat angles C4'-P-C4' energy: -128.011 flat angles P-C4'-P energy: -87.574 tors. eta vs tors. theta energy: -174.921 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2042.537323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.537323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.702736 (E_RNA) where: Base-Base interactions energy: -1456.778 where: short stacking energy: -607.811 Base-Backbone interact. energy: -3.731 local terms energy: -585.194520 where: bonds (distance) C4'-P energy: -117.591 bonds (distance) P-C4' energy: -101.297 flat angles C4'-P-C4' energy: -118.196 flat angles P-C4'-P energy: -93.236 tors. eta vs tors. theta energy: -154.875 Dist. restrs. and SS energy: 3.165 (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: 72 Temperature: 1.000000 Total energy: -1964.372240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.372240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.669594 (E_RNA) where: Base-Base interactions energy: -1423.054 where: short stacking energy: -579.104 Base-Backbone interact. energy: 0.050 local terms energy: -552.664954 where: bonds (distance) C4'-P energy: -119.531 bonds (distance) P-C4' energy: -107.549 flat angles C4'-P-C4' energy: -110.037 flat angles P-C4'-P energy: -66.180 tors. eta vs tors. theta energy: -149.368 Dist. restrs. and SS energy: 11.297 (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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1923.848346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.848346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.771329 (E_RNA) where: Base-Base interactions energy: -1393.082 where: short stacking energy: -586.235 Base-Backbone interact. energy: -1.410 local terms energy: -537.279779 where: bonds (distance) C4'-P energy: -92.746 bonds (distance) P-C4' energy: -91.706 flat angles C4'-P-C4' energy: -125.670 flat angles P-C4'-P energy: -77.796 tors. eta vs tors. theta energy: -149.361 Dist. restrs. and SS energy: 7.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1864.407060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.407060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.807380 (E_RNA) where: Base-Base interactions energy: -1356.575 where: short stacking energy: -554.036 Base-Backbone interact. energy: 0.271 local terms energy: -515.503297 where: bonds (distance) C4'-P energy: -98.324 bonds (distance) P-C4' energy: -85.558 flat angles C4'-P-C4' energy: -123.003 flat angles P-C4'-P energy: -71.393 tors. eta vs tors. theta energy: -137.226 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1803.006355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.006355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.455834 (E_RNA) where: Base-Base interactions energy: -1308.418 where: short stacking energy: -544.809 Base-Backbone interact. energy: 0.090 local terms energy: -503.127505 where: bonds (distance) C4'-P energy: -80.720 bonds (distance) P-C4' energy: -96.442 flat angles C4'-P-C4' energy: -113.973 flat angles P-C4'-P energy: -74.540 tors. eta vs tors. theta energy: -137.452 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1677.367588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.367588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.832589 (E_RNA) where: Base-Base interactions energy: -1185.467 where: short stacking energy: -500.528 Base-Backbone interact. energy: 0.699 local terms energy: -500.065264 where: bonds (distance) C4'-P energy: -99.946 bonds (distance) P-C4' energy: -90.988 flat angles C4'-P-C4' energy: -105.049 flat angles P-C4'-P energy: -78.927 tors. eta vs tors. theta energy: -125.155 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: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1547.119160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.119160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.734610 (E_RNA) where: Base-Base interactions energy: -1098.591 where: short stacking energy: -449.508 Base-Backbone interact. energy: 0.835 local terms energy: -455.978793 where: bonds (distance) C4'-P energy: -97.198 bonds (distance) P-C4' energy: -104.502 flat angles C4'-P-C4' energy: -85.614 flat angles P-C4'-P energy: -76.390 tors. eta vs tors. theta energy: -92.275 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1546.839781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.839781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.516070 (E_RNA) where: Base-Base interactions energy: -1128.770 where: short stacking energy: -484.034 Base-Backbone interact. energy: -0.126 local terms energy: -430.619540 where: bonds (distance) C4'-P energy: -82.133 bonds (distance) P-C4' energy: -71.983 flat angles C4'-P-C4' energy: -114.246 flat angles P-C4'-P energy: -46.780 tors. eta vs tors. theta energy: -115.477 Dist. restrs. and SS energy: 12.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1423.266983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.266983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.828170 (E_RNA) where: Base-Base interactions energy: -1020.648 where: short stacking energy: -420.340 Base-Backbone interact. energy: -2.034 local terms energy: -420.145962 where: bonds (distance) C4'-P energy: -85.549 bonds (distance) P-C4' energy: -73.549 flat angles C4'-P-C4' energy: -102.148 flat angles P-C4'-P energy: -60.481 tors. eta vs tors. theta energy: -98.418 Dist. restrs. and SS energy: 19.561 (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: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2150.399513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.399513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.882021 (E_RNA) where: Base-Base interactions energy: -1545.699 where: short stacking energy: -665.406 Base-Backbone interact. energy: -3.134 local terms energy: -610.048670 where: bonds (distance) C4'-P energy: -101.411 bonds (distance) P-C4' energy: -113.057 flat angles C4'-P-C4' energy: -126.352 flat angles P-C4'-P energy: -90.835 tors. eta vs tors. theta energy: -178.394 Dist. restrs. and SS energy: 8.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2051.338301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.338301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.930997 (E_RNA) where: Base-Base interactions energy: -1463.700 where: short stacking energy: -619.853 Base-Backbone interact. energy: -1.131 local terms energy: -589.100026 where: bonds (distance) C4'-P energy: -93.089 bonds (distance) P-C4' energy: -117.454 flat angles C4'-P-C4' energy: -136.085 flat angles P-C4'-P energy: -78.704 tors. eta vs tors. theta energy: -163.767 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1936.788410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.788410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.945162 (E_RNA) where: Base-Base interactions energy: -1400.279 where: short stacking energy: -565.951 Base-Backbone interact. energy: -2.407 local terms energy: -547.259189 where: bonds (distance) C4'-P energy: -97.412 bonds (distance) P-C4' energy: -115.270 flat angles C4'-P-C4' energy: -117.141 flat angles P-C4'-P energy: -66.926 tors. eta vs tors. theta energy: -150.509 Dist. restrs. and SS energy: 13.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1931.367899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.367899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.055351 (E_RNA) where: Base-Base interactions energy: -1426.568 where: short stacking energy: -598.259 Base-Backbone interact. energy: -0.043 local terms energy: -511.443616 where: bonds (distance) C4'-P energy: -105.309 bonds (distance) P-C4' energy: -91.763 flat angles C4'-P-C4' energy: -104.065 flat angles P-C4'-P energy: -62.864 tors. eta vs tors. theta energy: -147.442 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1900.212467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.212467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.170269 (E_RNA) where: Base-Base interactions energy: -1364.268 where: short stacking energy: -563.057 Base-Backbone interact. energy: -1.119 local terms energy: -541.783143 where: bonds (distance) C4'-P energy: -108.503 bonds (distance) P-C4' energy: -98.618 flat angles C4'-P-C4' energy: -125.369 flat angles P-C4'-P energy: -70.974 tors. eta vs tors. theta energy: -138.319 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1768.847783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.847783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.537457 (E_RNA) where: Base-Base interactions energy: -1276.169 where: short stacking energy: -531.939 Base-Backbone interact. energy: -0.968 local terms energy: -501.401201 where: bonds (distance) C4'-P energy: -91.079 bonds (distance) P-C4' energy: -85.094 flat angles C4'-P-C4' energy: -122.306 flat angles P-C4'-P energy: -71.981 tors. eta vs tors. theta energy: -130.942 Dist. restrs. and SS energy: 9.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1650.638631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.638631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.983200 (E_RNA) where: Base-Base interactions energy: -1181.776 where: short stacking energy: -490.688 Base-Backbone interact. energy: 0.782 local terms energy: -477.989516 where: bonds (distance) C4'-P energy: -75.482 bonds (distance) P-C4' energy: -104.538 flat angles C4'-P-C4' energy: -105.901 flat angles P-C4'-P energy: -75.393 tors. eta vs tors. theta energy: -116.676 Dist. restrs. and SS energy: 8.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1574.503951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.503951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.837536 (E_RNA) where: Base-Base interactions energy: -1107.373 where: short stacking energy: -469.182 Base-Backbone interact. energy: -2.465 local terms energy: -478.999006 where: bonds (distance) C4'-P energy: -87.767 bonds (distance) P-C4' energy: -107.450 flat angles C4'-P-C4' energy: -107.391 flat angles P-C4'-P energy: -52.885 tors. eta vs tors. theta energy: -123.507 Dist. restrs. and SS energy: 14.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1528.492891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.492891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.016328 (E_RNA) where: Base-Base interactions energy: -1080.134 where: short stacking energy: -459.432 Base-Backbone interact. energy: -1.766 local terms energy: -455.116806 where: bonds (distance) C4'-P energy: -85.388 bonds (distance) P-C4' energy: -93.389 flat angles C4'-P-C4' energy: -102.966 flat angles P-C4'-P energy: -60.116 tors. eta vs tors. theta energy: -113.258 Dist. restrs. and SS energy: 8.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1416.520256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.520256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.281235 (E_RNA) where: Base-Base interactions energy: -1039.961 where: short stacking energy: -429.553 Base-Backbone interact. energy: 1.543 local terms energy: -400.863309 where: bonds (distance) C4'-P energy: -84.406 bonds (distance) P-C4' energy: -87.476 flat angles C4'-P-C4' energy: -92.481 flat angles P-C4'-P energy: -52.186 tors. eta vs tors. theta energy: -84.315 Dist. restrs. and SS energy: 22.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2098.025139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.025139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.387424 (E_RNA) where: Base-Base interactions energy: -1495.460 where: short stacking energy: -608.497 Base-Backbone interact. energy: 0.680 local terms energy: -607.607562 where: bonds (distance) C4'-P energy: -117.769 bonds (distance) P-C4' energy: -115.371 flat angles C4'-P-C4' energy: -125.031 flat angles P-C4'-P energy: -90.972 tors. eta vs tors. theta energy: -158.465 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2091.032322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.032322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.909312 (E_RNA) where: Base-Base interactions energy: -1503.458 where: short stacking energy: -636.132 Base-Backbone interact. energy: -2.572 local terms energy: -588.879481 where: bonds (distance) C4'-P energy: -106.216 bonds (distance) P-C4' energy: -106.028 flat angles C4'-P-C4' energy: -118.185 flat angles P-C4'-P energy: -85.781 tors. eta vs tors. theta energy: -172.670 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1957.503731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.503731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.167504 (E_RNA) where: Base-Base interactions energy: -1404.417 where: short stacking energy: -567.670 Base-Backbone interact. energy: -0.231 local terms energy: -564.519408 where: bonds (distance) C4'-P energy: -103.028 bonds (distance) P-C4' energy: -102.260 flat angles C4'-P-C4' energy: -120.977 flat angles P-C4'-P energy: -79.734 tors. eta vs tors. theta energy: -158.521 Dist. restrs. and SS energy: 11.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1923.350778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.350778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.527189 (E_RNA) where: Base-Base interactions energy: -1371.274 where: short stacking energy: -583.637 Base-Backbone interact. energy: 2.708 local terms energy: -562.960667 where: bonds (distance) C4'-P energy: -120.359 bonds (distance) P-C4' energy: -97.365 flat angles C4'-P-C4' energy: -118.963 flat angles P-C4'-P energy: -82.858 tors. eta vs tors. theta energy: -143.416 Dist. restrs. and SS energy: 8.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1844.263583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.263583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.985357 (E_RNA) where: Base-Base interactions energy: -1323.330 where: short stacking energy: -555.822 Base-Backbone interact. energy: -1.704 local terms energy: -524.951876 where: bonds (distance) C4'-P energy: -106.394 bonds (distance) P-C4' energy: -86.182 flat angles C4'-P-C4' energy: -109.836 flat angles P-C4'-P energy: -85.282 tors. eta vs tors. theta energy: -137.259 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1734.582194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.582194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.967244 (E_RNA) where: Base-Base interactions energy: -1240.622 where: short stacking energy: -511.488 Base-Backbone interact. energy: -1.641 local terms energy: -497.704530 where: bonds (distance) C4'-P energy: -85.349 bonds (distance) P-C4' energy: -114.130 flat angles C4'-P-C4' energy: -106.342 flat angles P-C4'-P energy: -70.876 tors. eta vs tors. theta energy: -121.008 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1668.725243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.725243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.688232 (E_RNA) where: Base-Base interactions energy: -1211.112 where: short stacking energy: -500.283 Base-Backbone interact. energy: -2.553 local terms energy: -462.023560 where: bonds (distance) C4'-P energy: -66.800 bonds (distance) P-C4' energy: -96.178 flat angles C4'-P-C4' energy: -102.950 flat angles P-C4'-P energy: -62.443 tors. eta vs tors. theta energy: -133.653 Dist. restrs. and SS energy: 6.963 (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: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1618.762354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.762354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.998761 (E_RNA) where: Base-Base interactions energy: -1171.457 where: short stacking energy: -468.743 Base-Backbone interact. energy: 0.214 local terms energy: -457.756421 where: bonds (distance) C4'-P energy: -87.879 bonds (distance) P-C4' energy: -110.568 flat angles C4'-P-C4' energy: -103.052 flat angles P-C4'-P energy: -53.623 tors. eta vs tors. theta energy: -102.634 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: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1539.094798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.094798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.957370 (E_RNA) where: Base-Base interactions energy: -1117.462 where: short stacking energy: -473.352 Base-Backbone interact. energy: 0.702 local terms energy: -434.197241 where: bonds (distance) C4'-P energy: -82.220 bonds (distance) P-C4' energy: -86.875 flat angles C4'-P-C4' energy: -87.397 flat angles P-C4'-P energy: -69.463 tors. eta vs tors. theta energy: -108.243 Dist. restrs. and SS energy: 11.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1406.780272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.780272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.915139 (E_RNA) where: Base-Base interactions energy: -1036.140 where: short stacking energy: -433.920 Base-Backbone interact. energy: -1.431 local terms energy: -386.344118 where: bonds (distance) C4'-P energy: -62.648 bonds (distance) P-C4' energy: -73.311 flat angles C4'-P-C4' energy: -99.607 flat angles P-C4'-P energy: -46.047 tors. eta vs tors. theta energy: -104.732 Dist. restrs. and SS energy: 17.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2090.635749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.635749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.402391 (E_RNA) where: Base-Base interactions energy: -1496.373 where: short stacking energy: -619.969 Base-Backbone interact. energy: 0.306 local terms energy: -599.334793 where: bonds (distance) C4'-P energy: -111.445 bonds (distance) P-C4' energy: -111.524 flat angles C4'-P-C4' energy: -123.576 flat angles P-C4'-P energy: -89.321 tors. eta vs tors. theta energy: -163.469 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: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2109.912600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.912600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.353967 (E_RNA) where: Base-Base interactions energy: -1520.380 where: short stacking energy: -650.003 Base-Backbone interact. energy: -2.344 local terms energy: -591.630329 where: bonds (distance) C4'-P energy: -97.156 bonds (distance) P-C4' energy: -108.673 flat angles C4'-P-C4' energy: -125.874 flat angles P-C4'-P energy: -88.985 tors. eta vs tors. theta energy: -170.943 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1965.440015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.440015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.972111 (E_RNA) where: Base-Base interactions energy: -1391.279 where: short stacking energy: -592.354 Base-Backbone interact. energy: -2.664 local terms energy: -580.028836 where: bonds (distance) C4'-P energy: -100.289 bonds (distance) P-C4' energy: -118.577 flat angles C4'-P-C4' energy: -126.213 flat angles P-C4'-P energy: -79.466 tors. eta vs tors. theta energy: -155.484 Dist. restrs. and SS energy: 8.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1924.449735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.449735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.462926 (E_RNA) where: Base-Base interactions energy: -1373.275 where: short stacking energy: -592.350 Base-Backbone interact. energy: -3.116 local terms energy: -556.072261 where: bonds (distance) C4'-P energy: -90.527 bonds (distance) P-C4' energy: -120.183 flat angles C4'-P-C4' energy: -125.582 flat angles P-C4'-P energy: -69.825 tors. eta vs tors. theta energy: -149.955 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1885.143132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.143132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.219619 (E_RNA) where: Base-Base interactions energy: -1329.956 where: short stacking energy: -567.646 Base-Backbone interact. energy: -1.617 local terms energy: -559.647053 where: bonds (distance) C4'-P energy: -110.346 bonds (distance) P-C4' energy: -112.291 flat angles C4'-P-C4' energy: -121.481 flat angles P-C4'-P energy: -70.683 tors. eta vs tors. theta energy: -144.846 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1726.967809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.967809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.636022 (E_RNA) where: Base-Base interactions energy: -1251.556 where: short stacking energy: -525.251 Base-Backbone interact. energy: -3.909 local terms energy: -481.170859 where: bonds (distance) C4'-P energy: -89.646 bonds (distance) P-C4' energy: -97.737 flat angles C4'-P-C4' energy: -104.614 flat angles P-C4'-P energy: -70.467 tors. eta vs tors. theta energy: -118.707 Dist. restrs. and SS energy: 9.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1686.853969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.853969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.558353 (E_RNA) where: Base-Base interactions energy: -1197.674 where: short stacking energy: -516.051 Base-Backbone interact. energy: -3.133 local terms energy: -497.750812 where: bonds (distance) C4'-P energy: -89.441 bonds (distance) P-C4' energy: -92.314 flat angles C4'-P-C4' energy: -109.719 flat angles P-C4'-P energy: -72.060 tors. eta vs tors. theta energy: -134.217 Dist. restrs. and SS energy: 11.704 (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: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1587.984998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.984998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.461203 (E_RNA) where: Base-Base interactions energy: -1129.741 where: short stacking energy: -461.069 Base-Backbone interact. energy: -0.792 local terms energy: -466.927892 where: bonds (distance) C4'-P energy: -107.684 bonds (distance) P-C4' energy: -98.539 flat angles C4'-P-C4' energy: -99.041 flat angles P-C4'-P energy: -58.871 tors. eta vs tors. theta energy: -102.793 Dist. restrs. and SS energy: 9.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1538.082162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.082162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.601647 (E_RNA) where: Base-Base interactions energy: -1118.054 where: short stacking energy: -455.332 Base-Backbone interact. energy: 1.667 local terms energy: -443.213803 where: bonds (distance) C4'-P energy: -74.842 bonds (distance) P-C4' energy: -86.434 flat angles C4'-P-C4' energy: -105.223 flat angles P-C4'-P energy: -63.563 tors. eta vs tors. theta energy: -113.152 Dist. restrs. and SS energy: 21.519 (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: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1386.812408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.812408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.511893 (E_RNA) where: Base-Base interactions energy: -952.173 where: short stacking energy: -391.083 Base-Backbone interact. energy: 0.259 local terms energy: -455.597544 where: bonds (distance) C4'-P energy: -98.395 bonds (distance) P-C4' energy: -100.603 flat angles C4'-P-C4' energy: -87.898 flat angles P-C4'-P energy: -59.202 tors. eta vs tors. theta energy: -109.500 Dist. restrs. and SS energy: 20.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2091.874229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.874229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.521710 (E_RNA) where: Base-Base interactions energy: -1500.410 where: short stacking energy: -626.951 Base-Backbone interact. energy: 0.007 local terms energy: -596.118490 where: bonds (distance) C4'-P energy: -115.733 bonds (distance) P-C4' energy: -110.919 flat angles C4'-P-C4' energy: -119.227 flat angles P-C4'-P energy: -89.696 tors. eta vs tors. theta energy: -160.544 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2093.726770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.726770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.298497 (E_RNA) where: Base-Base interactions energy: -1495.365 where: short stacking energy: -633.515 Base-Backbone interact. energy: -2.402 local terms energy: -600.531473 where: bonds (distance) C4'-P energy: -109.440 bonds (distance) P-C4' energy: -103.104 flat angles C4'-P-C4' energy: -127.359 flat angles P-C4'-P energy: -81.997 tors. eta vs tors. theta energy: -178.632 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1932.238260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.238260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.067280 (E_RNA) where: Base-Base interactions energy: -1392.412 where: short stacking energy: -586.925 Base-Backbone interact. energy: -0.755 local terms energy: -548.900532 where: bonds (distance) C4'-P energy: -104.348 bonds (distance) P-C4' energy: -95.870 flat angles C4'-P-C4' energy: -114.359 flat angles P-C4'-P energy: -77.448 tors. eta vs tors. theta energy: -156.875 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: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1907.916634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.916634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.719394 (E_RNA) where: Base-Base interactions energy: -1368.238 where: short stacking energy: -572.672 Base-Backbone interact. energy: -0.558 local terms energy: -548.923318 where: bonds (distance) C4'-P energy: -106.402 bonds (distance) P-C4' energy: -109.855 flat angles C4'-P-C4' energy: -107.350 flat angles P-C4'-P energy: -83.621 tors. eta vs tors. theta energy: -141.696 Dist. restrs. and SS energy: 9.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1842.319121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.319121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.557888 (E_RNA) where: Base-Base interactions energy: -1323.955 where: short stacking energy: -547.723 Base-Backbone interact. energy: -2.588 local terms energy: -523.014370 where: bonds (distance) C4'-P energy: -101.244 bonds (distance) P-C4' energy: -105.656 flat angles C4'-P-C4' energy: -111.340 flat angles P-C4'-P energy: -66.309 tors. eta vs tors. theta energy: -138.465 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1746.602716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.602716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.112604 (E_RNA) where: Base-Base interactions energy: -1275.308 where: short stacking energy: -500.783 Base-Backbone interact. energy: 2.601 local terms energy: -480.405804 where: bonds (distance) C4'-P energy: -91.100 bonds (distance) P-C4' energy: -103.214 flat angles C4'-P-C4' energy: -102.414 flat angles P-C4'-P energy: -63.677 tors. eta vs tors. theta energy: -120.001 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1714.430323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.430323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.535730 (E_RNA) where: Base-Base interactions energy: -1215.640 where: short stacking energy: -501.209 Base-Backbone interact. energy: -1.269 local terms energy: -506.626512 where: bonds (distance) C4'-P energy: -99.689 bonds (distance) P-C4' energy: -91.490 flat angles C4'-P-C4' energy: -110.122 flat angles P-C4'-P energy: -68.282 tors. eta vs tors. theta energy: -137.044 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: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1645.182004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.182004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.512648 (E_RNA) where: Base-Base interactions energy: -1174.520 where: short stacking energy: -509.016 Base-Backbone interact. energy: 0.231 local terms energy: -476.224010 where: bonds (distance) C4'-P energy: -89.474 bonds (distance) P-C4' energy: -92.548 flat angles C4'-P-C4' energy: -102.146 flat angles P-C4'-P energy: -67.838 tors. eta vs tors. theta energy: -124.218 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1509.109131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.109131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.561760 (E_RNA) where: Base-Base interactions energy: -1075.474 where: short stacking energy: -464.561 Base-Backbone interact. energy: 3.019 local terms energy: -455.106785 where: bonds (distance) C4'-P energy: -98.784 bonds (distance) P-C4' energy: -85.314 flat angles C4'-P-C4' energy: -83.779 flat angles P-C4'-P energy: -73.775 tors. eta vs tors. theta energy: -113.455 Dist. restrs. and SS energy: 18.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1393.982415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.982415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.787219 (E_RNA) where: Base-Base interactions energy: -994.305 where: short stacking energy: -412.968 Base-Backbone interact. energy: -0.515 local terms energy: -421.967208 where: bonds (distance) C4'-P energy: -84.216 bonds (distance) P-C4' energy: -89.477 flat angles C4'-P-C4' energy: -101.875 flat angles P-C4'-P energy: -49.103 tors. eta vs tors. theta energy: -97.296 Dist. restrs. and SS energy: 22.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2098.988942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.988942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.443551 (E_RNA) where: Base-Base interactions energy: -1485.627 where: short stacking energy: -634.715 Base-Backbone interact. energy: 1.440 local terms energy: -618.256561 where: bonds (distance) C4'-P energy: -113.566 bonds (distance) P-C4' energy: -112.830 flat angles C4'-P-C4' energy: -133.699 flat angles P-C4'-P energy: -91.313 tors. eta vs tors. theta energy: -166.849 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2082.062352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.062352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.475337 (E_RNA) where: Base-Base interactions energy: -1485.887 where: short stacking energy: -631.304 Base-Backbone interact. energy: -0.325 local terms energy: -602.263590 where: bonds (distance) C4'-P energy: -112.529 bonds (distance) P-C4' energy: -106.606 flat angles C4'-P-C4' energy: -132.744 flat angles P-C4'-P energy: -84.153 tors. eta vs tors. theta energy: -166.232 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: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1993.965431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.965431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.940205 (E_RNA) where: Base-Base interactions energy: -1423.010 where: short stacking energy: -594.415 Base-Backbone interact. energy: -0.944 local terms energy: -580.986194 where: bonds (distance) C4'-P energy: -102.277 bonds (distance) P-C4' energy: -110.924 flat angles C4'-P-C4' energy: -109.682 flat angles P-C4'-P energy: -85.587 tors. eta vs tors. theta energy: -172.517 Dist. restrs. and SS energy: 10.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1916.091018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.091018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.103335 (E_RNA) where: Base-Base interactions energy: -1365.294 where: short stacking energy: -577.610 Base-Backbone interact. energy: -1.471 local terms energy: -554.337950 where: bonds (distance) C4'-P energy: -100.381 bonds (distance) P-C4' energy: -106.292 flat angles C4'-P-C4' energy: -128.897 flat angles P-C4'-P energy: -67.868 tors. eta vs tors. theta energy: -150.900 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: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1879.712179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.712179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.485026 (E_RNA) where: Base-Base interactions energy: -1360.446 where: short stacking energy: -576.039 Base-Backbone interact. energy: -2.039 local terms energy: -525.999859 where: bonds (distance) C4'-P energy: -86.045 bonds (distance) P-C4' energy: -92.593 flat angles C4'-P-C4' energy: -122.084 flat angles P-C4'-P energy: -78.430 tors. eta vs tors. theta energy: -146.848 Dist. restrs. and SS energy: 8.773 (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: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1737.015737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.015737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.721140 (E_RNA) where: Base-Base interactions energy: -1211.144 where: short stacking energy: -496.292 Base-Backbone interact. energy: -1.464 local terms energy: -531.113475 where: bonds (distance) C4'-P energy: -94.138 bonds (distance) P-C4' energy: -120.709 flat angles C4'-P-C4' energy: -118.790 flat angles P-C4'-P energy: -74.069 tors. eta vs tors. theta energy: -123.407 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: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1695.585456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.585456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.575120 (E_RNA) where: Base-Base interactions energy: -1222.482 where: short stacking energy: -486.309 Base-Backbone interact. energy: 3.558 local terms energy: -484.651260 where: bonds (distance) C4'-P energy: -91.796 bonds (distance) P-C4' energy: -95.413 flat angles C4'-P-C4' energy: -110.044 flat angles P-C4'-P energy: -78.893 tors. eta vs tors. theta energy: -108.505 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1599.162012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.162012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.133960 (E_RNA) where: Base-Base interactions energy: -1145.128 where: short stacking energy: -491.789 Base-Backbone interact. energy: -1.893 local terms energy: -461.112239 where: bonds (distance) C4'-P energy: -94.228 bonds (distance) P-C4' energy: -80.841 flat angles C4'-P-C4' energy: -112.724 flat angles P-C4'-P energy: -65.585 tors. eta vs tors. theta energy: -107.734 Dist. restrs. and SS energy: 8.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1520.655262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.655262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.752581 (E_RNA) where: Base-Base interactions energy: -1098.039 where: short stacking energy: -447.754 Base-Backbone interact. energy: -3.291 local terms energy: -431.421793 where: bonds (distance) C4'-P energy: -87.790 bonds (distance) P-C4' energy: -93.549 flat angles C4'-P-C4' energy: -95.732 flat angles P-C4'-P energy: -61.192 tors. eta vs tors. theta energy: -93.160 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: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1447.783405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.783405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.523559 (E_RNA) where: Base-Base interactions energy: -1043.786 where: short stacking energy: -424.242 Base-Backbone interact. energy: 2.179 local terms energy: -424.915876 where: bonds (distance) C4'-P energy: -97.388 bonds (distance) P-C4' energy: -79.947 flat angles C4'-P-C4' energy: -99.123 flat angles P-C4'-P energy: -48.478 tors. eta vs tors. theta energy: -99.980 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: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2120.327724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.327724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.814641 (E_RNA) where: Base-Base interactions energy: -1521.408 where: short stacking energy: -640.469 Base-Backbone interact. energy: -2.417 local terms energy: -601.989677 where: bonds (distance) C4'-P energy: -115.617 bonds (distance) P-C4' energy: -108.210 flat angles C4'-P-C4' energy: -123.324 flat angles P-C4'-P energy: -86.122 tors. eta vs tors. theta energy: -168.716 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: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2048.790100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.790100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.511202 (E_RNA) where: Base-Base interactions energy: -1484.788 where: short stacking energy: -616.184 Base-Backbone interact. energy: -3.083 local terms energy: -565.640492 where: bonds (distance) C4'-P energy: -103.739 bonds (distance) P-C4' energy: -120.132 flat angles C4'-P-C4' energy: -125.088 flat angles P-C4'-P energy: -68.008 tors. eta vs tors. theta energy: -148.673 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: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2007.890771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.890771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.691271 (E_RNA) where: Base-Base interactions energy: -1461.179 where: short stacking energy: -615.240 Base-Backbone interact. energy: -2.859 local terms energy: -554.653221 where: bonds (distance) C4'-P energy: -108.966 bonds (distance) P-C4' energy: -101.094 flat angles C4'-P-C4' energy: -109.565 flat angles P-C4'-P energy: -75.563 tors. eta vs tors. theta energy: -159.466 Dist. restrs. and SS energy: 10.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1914.682117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.682117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.212529 (E_RNA) where: Base-Base interactions energy: -1369.134 where: short stacking energy: -556.483 Base-Backbone interact. energy: -1.299 local terms energy: -550.779433 where: bonds (distance) C4'-P energy: -107.251 bonds (distance) P-C4' energy: -102.986 flat angles C4'-P-C4' energy: -116.356 flat angles P-C4'-P energy: -74.349 tors. eta vs tors. theta energy: -149.839 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1885.504878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.504878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.037981 (E_RNA) where: Base-Base interactions energy: -1375.069 where: short stacking energy: -561.182 Base-Backbone interact. energy: -0.750 local terms energy: -518.218982 where: bonds (distance) C4'-P energy: -92.285 bonds (distance) P-C4' energy: -104.705 flat angles C4'-P-C4' energy: -109.968 flat angles P-C4'-P energy: -78.393 tors. eta vs tors. theta energy: -132.868 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1725.641458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.641458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.198009 (E_RNA) where: Base-Base interactions energy: -1259.402 where: short stacking energy: -513.919 Base-Backbone interact. energy: 2.102 local terms energy: -475.898075 where: bonds (distance) C4'-P energy: -81.780 bonds (distance) P-C4' energy: -107.670 flat angles C4'-P-C4' energy: -106.621 flat angles P-C4'-P energy: -63.867 tors. eta vs tors. theta energy: -115.961 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1737.416519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.416519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.325187 (E_RNA) where: Base-Base interactions energy: -1258.846 where: short stacking energy: -502.346 Base-Backbone interact. energy: -0.005 local terms energy: -485.474018 where: bonds (distance) C4'-P energy: -96.104 bonds (distance) P-C4' energy: -89.774 flat angles C4'-P-C4' energy: -101.191 flat angles P-C4'-P energy: -78.511 tors. eta vs tors. theta energy: -119.894 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1592.526947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.526947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.551432 (E_RNA) where: Base-Base interactions energy: -1143.722 where: short stacking energy: -470.230 Base-Backbone interact. energy: -0.419 local terms energy: -455.410781 where: bonds (distance) C4'-P energy: -76.174 bonds (distance) P-C4' energy: -90.792 flat angles C4'-P-C4' energy: -100.566 flat angles P-C4'-P energy: -71.759 tors. eta vs tors. theta energy: -116.119 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: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1564.557335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.557335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.150290 (E_RNA) where: Base-Base interactions energy: -1149.194 where: short stacking energy: -457.997 Base-Backbone interact. energy: -1.285 local terms energy: -422.671460 where: bonds (distance) C4'-P energy: -62.080 bonds (distance) P-C4' energy: -104.433 flat angles C4'-P-C4' energy: -95.889 flat angles P-C4'-P energy: -66.942 tors. eta vs tors. theta energy: -93.326 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1499.644107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.644107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.587188 (E_RNA) where: Base-Base interactions energy: -1079.777 where: short stacking energy: -456.235 Base-Backbone interact. energy: 0.286 local terms energy: -432.095965 where: bonds (distance) C4'-P energy: -79.166 bonds (distance) P-C4' energy: -94.326 flat angles C4'-P-C4' energy: -104.851 flat angles P-C4'-P energy: -51.962 tors. eta vs tors. theta energy: -101.791 Dist. restrs. and SS energy: 11.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2144.002883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.002883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.184636 (E_RNA) where: Base-Base interactions energy: -1523.775 where: short stacking energy: -651.629 Base-Backbone interact. energy: -1.565 local terms energy: -622.845055 where: bonds (distance) C4'-P energy: -110.570 bonds (distance) P-C4' energy: -112.959 flat angles C4'-P-C4' energy: -129.815 flat angles P-C4'-P energy: -89.970 tors. eta vs tors. theta energy: -179.531 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: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2016.593476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.593476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.352761 (E_RNA) where: Base-Base interactions energy: -1471.250 where: short stacking energy: -603.163 Base-Backbone interact. energy: -1.935 local terms energy: -548.168339 where: bonds (distance) C4'-P energy: -103.861 bonds (distance) P-C4' energy: -104.029 flat angles C4'-P-C4' energy: -126.672 flat angles P-C4'-P energy: -70.584 tors. eta vs tors. theta energy: -143.024 Dist. restrs. and SS energy: 4.759 (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: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1963.235427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.235427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.953538 (E_RNA) where: Base-Base interactions energy: -1403.989 where: short stacking energy: -585.172 Base-Backbone interact. energy: 3.888 local terms energy: -570.852657 where: bonds (distance) C4'-P energy: -109.302 bonds (distance) P-C4' energy: -107.319 flat angles C4'-P-C4' energy: -115.474 flat angles P-C4'-P energy: -88.619 tors. eta vs tors. theta energy: -150.139 Dist. restrs. and SS energy: 7.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1938.205660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.205660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.781101 (E_RNA) where: Base-Base interactions energy: -1387.845 where: short stacking energy: -576.407 Base-Backbone interact. energy: -2.754 local terms energy: -556.181750 where: bonds (distance) C4'-P energy: -104.888 bonds (distance) P-C4' energy: -104.915 flat angles C4'-P-C4' energy: -116.991 flat angles P-C4'-P energy: -78.992 tors. eta vs tors. theta energy: -150.397 Dist. restrs. and SS energy: 8.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1877.923688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.923688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.407221 (E_RNA) where: Base-Base interactions energy: -1360.723 where: short stacking energy: -553.161 Base-Backbone interact. energy: -0.172 local terms energy: -525.511983 where: bonds (distance) C4'-P energy: -76.601 bonds (distance) P-C4' energy: -101.982 flat angles C4'-P-C4' energy: -117.725 flat angles P-C4'-P energy: -79.742 tors. eta vs tors. theta energy: -149.462 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1768.760565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.760565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.138133 (E_RNA) where: Base-Base interactions energy: -1287.098 where: short stacking energy: -540.172 Base-Backbone interact. energy: 4.420 local terms energy: -493.459334 where: bonds (distance) C4'-P energy: -83.658 bonds (distance) P-C4' energy: -89.700 flat angles C4'-P-C4' energy: -104.198 flat angles P-C4'-P energy: -83.151 tors. eta vs tors. theta energy: -132.751 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1733.812304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.812304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.158101 (E_RNA) where: Base-Base interactions energy: -1257.200 where: short stacking energy: -520.947 Base-Backbone interact. energy: -1.064 local terms energy: -480.894529 where: bonds (distance) C4'-P energy: -97.939 bonds (distance) P-C4' energy: -96.707 flat angles C4'-P-C4' energy: -97.684 flat angles P-C4'-P energy: -69.943 tors. eta vs tors. theta energy: -118.622 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1563.373889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.373889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.035960 (E_RNA) where: Base-Base interactions energy: -1110.510 where: short stacking energy: -434.862 Base-Backbone interact. energy: -3.104 local terms energy: -463.421266 where: bonds (distance) C4'-P energy: -95.036 bonds (distance) P-C4' energy: -91.341 flat angles C4'-P-C4' energy: -107.842 flat angles P-C4'-P energy: -64.846 tors. eta vs tors. theta energy: -104.356 Dist. restrs. and SS energy: 13.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1535.746862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.746862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.136002 (E_RNA) where: Base-Base interactions energy: -1110.101 where: short stacking energy: -433.596 Base-Backbone interact. energy: 3.751 local terms energy: -439.785736 where: bonds (distance) C4'-P energy: -102.333 bonds (distance) P-C4' energy: -90.651 flat angles C4'-P-C4' energy: -98.873 flat angles P-C4'-P energy: -51.641 tors. eta vs tors. theta energy: -96.288 Dist. restrs. and SS energy: 10.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1479.256192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.256192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.877283 (E_RNA) where: Base-Base interactions energy: -1066.847 where: short stacking energy: -424.176 Base-Backbone interact. energy: -0.380 local terms energy: -436.650134 where: bonds (distance) C4'-P energy: -96.246 bonds (distance) P-C4' energy: -86.162 flat angles C4'-P-C4' energy: -97.783 flat angles P-C4'-P energy: -62.271 tors. eta vs tors. theta energy: -94.188 Dist. restrs. and SS energy: 24.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2155.894040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.894040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.475651 (E_RNA) where: Base-Base interactions energy: -1548.444 where: short stacking energy: -663.538 Base-Backbone interact. energy: -0.831 local terms energy: -611.200419 where: bonds (distance) C4'-P energy: -103.913 bonds (distance) P-C4' energy: -119.906 flat angles C4'-P-C4' energy: -132.299 flat angles P-C4'-P energy: -76.617 tors. eta vs tors. theta energy: -178.466 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2035.061484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.061484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.414285 (E_RNA) where: Base-Base interactions energy: -1456.626 where: short stacking energy: -612.410 Base-Backbone interact. energy: -0.872 local terms energy: -580.915994 where: bonds (distance) C4'-P energy: -102.356 bonds (distance) P-C4' energy: -109.829 flat angles C4'-P-C4' energy: -117.474 flat angles P-C4'-P energy: -86.413 tors. eta vs tors. theta energy: -164.844 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1969.964040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.964040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.783021 (E_RNA) where: Base-Base interactions energy: -1437.780 where: short stacking energy: -605.619 Base-Backbone interact. energy: 3.769 local terms energy: -545.772550 where: bonds (distance) C4'-P energy: -92.414 bonds (distance) P-C4' energy: -99.796 flat angles C4'-P-C4' energy: -128.114 flat angles P-C4'-P energy: -73.425 tors. eta vs tors. theta energy: -152.023 Dist. restrs. and SS energy: 9.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1968.497611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.497611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.348589 (E_RNA) where: Base-Base interactions energy: -1409.716 where: short stacking energy: -589.199 Base-Backbone interact. energy: -1.687 local terms energy: -561.945476 where: bonds (distance) C4'-P energy: -105.458 bonds (distance) P-C4' energy: -116.930 flat angles C4'-P-C4' energy: -125.516 flat angles P-C4'-P energy: -63.529 tors. eta vs tors. theta energy: -150.513 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: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1877.359258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.359258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.629998 (E_RNA) where: Base-Base interactions energy: -1367.417 where: short stacking energy: -565.242 Base-Backbone interact. energy: 0.474 local terms energy: -518.686669 where: bonds (distance) C4'-P energy: -92.623 bonds (distance) P-C4' energy: -92.612 flat angles C4'-P-C4' energy: -113.182 flat angles P-C4'-P energy: -75.443 tors. eta vs tors. theta energy: -144.827 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1739.545135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.545135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.808891 (E_RNA) where: Base-Base interactions energy: -1254.484 where: short stacking energy: -506.197 Base-Backbone interact. energy: -2.102 local terms energy: -486.222325 where: bonds (distance) C4'-P energy: -104.381 bonds (distance) P-C4' energy: -87.936 flat angles C4'-P-C4' energy: -109.478 flat angles P-C4'-P energy: -64.257 tors. eta vs tors. theta energy: -120.170 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1705.710786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.710786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.472443 (E_RNA) where: Base-Base interactions energy: -1247.334 where: short stacking energy: -526.842 Base-Backbone interact. energy: -1.479 local terms energy: -463.658589 where: bonds (distance) C4'-P energy: -95.749 bonds (distance) P-C4' energy: -67.275 flat angles C4'-P-C4' energy: -103.587 flat angles P-C4'-P energy: -70.965 tors. eta vs tors. theta energy: -126.084 Dist. restrs. and SS energy: 6.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1587.730249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.730249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.689830 (E_RNA) where: Base-Base interactions energy: -1133.586 where: short stacking energy: -497.387 Base-Backbone interact. energy: -1.263 local terms energy: -461.840728 where: bonds (distance) C4'-P energy: -92.356 bonds (distance) P-C4' energy: -94.456 flat angles C4'-P-C4' energy: -109.965 flat angles P-C4'-P energy: -56.227 tors. eta vs tors. theta energy: -108.836 Dist. restrs. and SS energy: 8.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1523.835904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.835904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.323941 (E_RNA) where: Base-Base interactions energy: -1106.563 where: short stacking energy: -479.922 Base-Backbone interact. energy: -0.430 local terms energy: -432.330765 where: bonds (distance) C4'-P energy: -90.841 bonds (distance) P-C4' energy: -73.394 flat angles C4'-P-C4' energy: -92.430 flat angles P-C4'-P energy: -68.595 tors. eta vs tors. theta energy: -107.070 Dist. restrs. and SS energy: 15.488 (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: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1474.752922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.752922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.292584 (E_RNA) where: Base-Base interactions energy: -1086.827 where: short stacking energy: -457.844 Base-Backbone interact. energy: -5.744 local terms energy: -394.721533 where: bonds (distance) C4'-P energy: -64.179 bonds (distance) P-C4' energy: -66.333 flat angles C4'-P-C4' energy: -101.385 flat angles P-C4'-P energy: -62.035 tors. eta vs tors. theta energy: -100.790 Dist. restrs. and SS energy: 12.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2155.706182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.706182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.228144 (E_RNA) where: Base-Base interactions energy: -1546.094 where: short stacking energy: -646.603 Base-Backbone interact. energy: -2.660 local terms energy: -609.474419 where: bonds (distance) C4'-P energy: -92.827 bonds (distance) P-C4' energy: -107.757 flat angles C4'-P-C4' energy: -129.655 flat angles P-C4'-P energy: -98.989 tors. eta vs tors. theta energy: -180.247 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2057.562537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.562537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.344653 (E_RNA) where: Base-Base interactions energy: -1483.918 where: short stacking energy: -610.449 Base-Backbone interact. energy: -0.568 local terms energy: -575.858395 where: bonds (distance) C4'-P energy: -97.363 bonds (distance) P-C4' energy: -109.373 flat angles C4'-P-C4' energy: -122.895 flat angles P-C4'-P energy: -85.613 tors. eta vs tors. theta energy: -160.614 Dist. restrs. and SS energy: 2.782 (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: 81 Temperature: 1.000000 Total energy: -2021.803439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.803439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.396954 (E_RNA) where: Base-Base interactions energy: -1444.848 where: short stacking energy: -611.469 Base-Backbone interact. energy: 3.630 local terms energy: -593.179655 where: bonds (distance) C4'-P energy: -105.909 bonds (distance) P-C4' energy: -117.305 flat angles C4'-P-C4' energy: -116.619 flat angles P-C4'-P energy: -91.672 tors. eta vs tors. theta energy: -161.675 Dist. restrs. and SS energy: 12.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1912.264620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.264620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.346985 (E_RNA) where: Base-Base interactions energy: -1365.054 where: short stacking energy: -576.377 Base-Backbone interact. energy: 1.317 local terms energy: -560.610314 where: bonds (distance) C4'-P energy: -115.333 bonds (distance) P-C4' energy: -100.153 flat angles C4'-P-C4' energy: -115.359 flat angles P-C4'-P energy: -83.003 tors. eta vs tors. theta energy: -146.762 Dist. restrs. and SS energy: 12.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1892.250141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.250141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.437691 (E_RNA) where: Base-Base interactions energy: -1332.192 where: short stacking energy: -572.567 Base-Backbone interact. energy: -2.684 local terms energy: -563.561693 where: bonds (distance) C4'-P energy: -96.130 bonds (distance) P-C4' energy: -110.874 flat angles C4'-P-C4' energy: -118.682 flat angles P-C4'-P energy: -88.928 tors. eta vs tors. theta energy: -148.948 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1798.165714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.165714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.826437 (E_RNA) where: Base-Base interactions energy: -1262.130 where: short stacking energy: -516.243 Base-Backbone interact. energy: -3.375 local terms energy: -538.322094 where: bonds (distance) C4'-P energy: -104.953 bonds (distance) P-C4' energy: -113.174 flat angles C4'-P-C4' energy: -109.822 flat angles P-C4'-P energy: -78.541 tors. eta vs tors. theta energy: -131.832 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1689.260977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.260977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.028088 (E_RNA) where: Base-Base interactions energy: -1209.470 where: short stacking energy: -499.407 Base-Backbone interact. energy: 0.977 local terms energy: -489.534330 where: bonds (distance) C4'-P energy: -99.514 bonds (distance) P-C4' energy: -94.076 flat angles C4'-P-C4' energy: -103.615 flat angles P-C4'-P energy: -71.772 tors. eta vs tors. theta energy: -120.557 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: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1568.710275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.710275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.281350 (E_RNA) where: Base-Base interactions energy: -1125.224 where: short stacking energy: -454.118 Base-Backbone interact. energy: -1.890 local terms energy: -450.166629 where: bonds (distance) C4'-P energy: -87.344 bonds (distance) P-C4' energy: -95.785 flat angles C4'-P-C4' energy: -115.423 flat angles P-C4'-P energy: -50.365 tors. eta vs tors. theta energy: -101.251 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1572.135958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.135958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.158507 (E_RNA) where: Base-Base interactions energy: -1104.304 where: short stacking energy: -485.226 Base-Backbone interact. energy: -2.423 local terms energy: -478.431672 where: bonds (distance) C4'-P energy: -107.032 bonds (distance) P-C4' energy: -82.025 flat angles C4'-P-C4' energy: -103.982 flat angles P-C4'-P energy: -61.758 tors. eta vs tors. theta energy: -123.634 Dist. restrs. and SS energy: 13.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1501.610351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.610351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.952402 (E_RNA) where: Base-Base interactions energy: -1066.824 where: short stacking energy: -452.979 Base-Backbone interact. energy: 4.654 local terms energy: -451.782690 where: bonds (distance) C4'-P energy: -90.015 bonds (distance) P-C4' energy: -98.545 flat angles C4'-P-C4' energy: -91.746 flat angles P-C4'-P energy: -62.157 tors. eta vs tors. theta energy: -109.320 Dist. restrs. and SS energy: 12.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2185.966100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.966100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.502255 (E_RNA) where: Base-Base interactions energy: -1594.766 where: short stacking energy: -675.904 Base-Backbone interact. energy: -1.936 local terms energy: -595.799689 where: bonds (distance) C4'-P energy: -103.284 bonds (distance) P-C4' energy: -104.698 flat angles C4'-P-C4' energy: -127.327 flat angles P-C4'-P energy: -81.657 tors. eta vs tors. theta energy: -178.834 Dist. restrs. and SS energy: 6.536 (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: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2038.717437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.717437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.294299 (E_RNA) where: Base-Base interactions energy: -1471.338 where: short stacking energy: -613.766 Base-Backbone interact. energy: -2.720 local terms energy: -568.236414 where: bonds (distance) C4'-P energy: -102.086 bonds (distance) P-C4' energy: -108.179 flat angles C4'-P-C4' energy: -119.963 flat angles P-C4'-P energy: -84.202 tors. eta vs tors. theta energy: -153.806 Dist. restrs. and SS energy: 3.577 (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: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2017.729368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.729368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.364721 (E_RNA) where: Base-Base interactions energy: -1429.333 where: short stacking energy: -562.114 Base-Backbone interact. energy: -2.992 local terms energy: -592.039397 where: bonds (distance) C4'-P energy: -117.319 bonds (distance) P-C4' energy: -124.796 flat angles C4'-P-C4' energy: -122.006 flat angles P-C4'-P energy: -69.443 tors. eta vs tors. theta energy: -158.475 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1950.447016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.447016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.841856 (E_RNA) where: Base-Base interactions energy: -1384.223 where: short stacking energy: -582.670 Base-Backbone interact. energy: -1.004 local terms energy: -576.615152 where: bonds (distance) C4'-P energy: -101.611 bonds (distance) P-C4' energy: -105.737 flat angles C4'-P-C4' energy: -139.438 flat angles P-C4'-P energy: -78.578 tors. eta vs tors. theta energy: -151.250 Dist. restrs. and SS energy: 11.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1869.225002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.225002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.525794 (E_RNA) where: Base-Base interactions energy: -1306.672 where: short stacking energy: -545.527 Base-Backbone interact. energy: 0.287 local terms energy: -571.141260 where: bonds (distance) C4'-P energy: -115.599 bonds (distance) P-C4' energy: -113.177 flat angles C4'-P-C4' energy: -126.439 flat angles P-C4'-P energy: -64.653 tors. eta vs tors. theta energy: -151.274 Dist. restrs. and SS energy: 8.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1761.113711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.113711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.020140 (E_RNA) where: Base-Base interactions energy: -1250.555 where: short stacking energy: -516.341 Base-Backbone interact. energy: -2.662 local terms energy: -515.803703 where: bonds (distance) C4'-P energy: -94.589 bonds (distance) P-C4' energy: -93.052 flat angles C4'-P-C4' energy: -117.041 flat angles P-C4'-P energy: -77.017 tors. eta vs tors. theta energy: -134.104 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1645.166225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.166225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.910224 (E_RNA) where: Base-Base interactions energy: -1206.464 where: short stacking energy: -496.072 Base-Backbone interact. energy: -0.355 local terms energy: -441.091092 where: bonds (distance) C4'-P energy: -76.436 bonds (distance) P-C4' energy: -75.170 flat angles C4'-P-C4' energy: -107.121 flat angles P-C4'-P energy: -60.416 tors. eta vs tors. theta energy: -121.947 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1650.421778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.421778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.059664 (E_RNA) where: Base-Base interactions energy: -1193.315 where: short stacking energy: -486.494 Base-Backbone interact. energy: -1.556 local terms energy: -462.188794 where: bonds (distance) C4'-P energy: -87.918 bonds (distance) P-C4' energy: -91.622 flat angles C4'-P-C4' energy: -107.084 flat angles P-C4'-P energy: -69.452 tors. eta vs tors. theta energy: -106.112 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1553.752971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.752971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.452335 (E_RNA) where: Base-Base interactions energy: -1104.563 where: short stacking energy: -466.334 Base-Backbone interact. energy: 2.154 local terms energy: -467.043306 where: bonds (distance) C4'-P energy: -76.530 bonds (distance) P-C4' energy: -100.272 flat angles C4'-P-C4' energy: -107.820 flat angles P-C4'-P energy: -66.483 tors. eta vs tors. theta energy: -115.939 Dist. restrs. and SS energy: 15.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1496.693184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.693184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.442377 (E_RNA) where: Base-Base interactions energy: -1086.102 where: short stacking energy: -450.850 Base-Backbone interact. energy: -1.140 local terms energy: -420.200478 where: bonds (distance) C4'-P energy: -69.802 bonds (distance) P-C4' energy: -76.664 flat angles C4'-P-C4' energy: -106.095 flat angles P-C4'-P energy: -61.852 tors. eta vs tors. theta energy: -105.788 Dist. restrs. and SS energy: 10.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2179.595354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.595354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.909694 (E_RNA) where: Base-Base interactions energy: -1557.290 where: short stacking energy: -663.160 Base-Backbone interact. energy: -2.863 local terms energy: -624.757002 where: bonds (distance) C4'-P energy: -105.661 bonds (distance) P-C4' energy: -115.123 flat angles C4'-P-C4' energy: -134.145 flat angles P-C4'-P energy: -90.741 tors. eta vs tors. theta energy: -179.087 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2074.401747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.401747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.458898 (E_RNA) where: Base-Base interactions energy: -1495.450 where: short stacking energy: -617.907 Base-Backbone interact. energy: -4.016 local terms energy: -577.993010 where: bonds (distance) C4'-P energy: -103.382 bonds (distance) P-C4' energy: -94.352 flat angles C4'-P-C4' energy: -127.172 flat angles P-C4'-P energy: -83.349 tors. eta vs tors. theta energy: -169.739 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1978.754344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.754344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.015000 (E_RNA) where: Base-Base interactions energy: -1449.172 where: short stacking energy: -612.335 Base-Backbone interact. energy: -0.595 local terms energy: -537.248854 where: bonds (distance) C4'-P energy: -100.039 bonds (distance) P-C4' energy: -86.396 flat angles C4'-P-C4' energy: -127.415 flat angles P-C4'-P energy: -70.725 tors. eta vs tors. theta energy: -152.674 Dist. restrs. and SS energy: 8.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1964.639532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.639532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.943572 (E_RNA) where: Base-Base interactions energy: -1398.400 where: short stacking energy: -586.863 Base-Backbone interact. energy: -3.214 local terms energy: -569.329695 where: bonds (distance) C4'-P energy: -106.329 bonds (distance) P-C4' energy: -89.117 flat angles C4'-P-C4' energy: -127.589 flat angles P-C4'-P energy: -81.602 tors. eta vs tors. theta energy: -164.693 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1916.734804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.734804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.612032 (E_RNA) where: Base-Base interactions energy: -1378.496 where: short stacking energy: -571.687 Base-Backbone interact. energy: -3.709 local terms energy: -539.406986 where: bonds (distance) C4'-P energy: -91.246 bonds (distance) P-C4' energy: -106.849 flat angles C4'-P-C4' energy: -126.557 flat angles P-C4'-P energy: -72.019 tors. eta vs tors. theta energy: -142.736 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1770.523658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.523658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.514285 (E_RNA) where: Base-Base interactions energy: -1280.233 where: short stacking energy: -537.503 Base-Backbone interact. energy: -1.441 local terms energy: -493.840543 where: bonds (distance) C4'-P energy: -97.492 bonds (distance) P-C4' energy: -101.344 flat angles C4'-P-C4' energy: -106.570 flat angles P-C4'-P energy: -62.766 tors. eta vs tors. theta energy: -125.668 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1664.495115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.495115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.116917 (E_RNA) where: Base-Base interactions energy: -1175.285 where: short stacking energy: -485.270 Base-Backbone interact. energy: 3.280 local terms energy: -498.111864 where: bonds (distance) C4'-P energy: -89.615 bonds (distance) P-C4' energy: -98.214 flat angles C4'-P-C4' energy: -107.014 flat angles P-C4'-P energy: -81.657 tors. eta vs tors. theta energy: -121.611 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1668.095095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.095095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.933356 (E_RNA) where: Base-Base interactions energy: -1215.890 where: short stacking energy: -489.433 Base-Backbone interact. energy: 1.320 local terms energy: -456.363703 where: bonds (distance) C4'-P energy: -65.677 bonds (distance) P-C4' energy: -89.271 flat angles C4'-P-C4' energy: -96.091 flat angles P-C4'-P energy: -78.565 tors. eta vs tors. theta energy: -126.761 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1610.388411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.388411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.083755 (E_RNA) where: Base-Base interactions energy: -1182.691 where: short stacking energy: -487.614 Base-Backbone interact. energy: -1.516 local terms energy: -438.877035 where: bonds (distance) C4'-P energy: -80.201 bonds (distance) P-C4' energy: -80.019 flat angles C4'-P-C4' energy: -88.201 flat angles P-C4'-P energy: -69.545 tors. eta vs tors. theta energy: -120.911 Dist. restrs. and SS energy: 12.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1509.110355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.110355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.413394 (E_RNA) where: Base-Base interactions energy: -1075.149 where: short stacking energy: -437.888 Base-Backbone interact. energy: -3.934 local terms energy: -444.330214 where: bonds (distance) C4'-P energy: -79.633 bonds (distance) P-C4' energy: -106.477 flat angles C4'-P-C4' energy: -88.716 flat angles P-C4'-P energy: -62.236 tors. eta vs tors. theta energy: -107.268 Dist. restrs. and SS energy: 14.303 (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: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2159.602711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.602711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.808130 (E_RNA) where: Base-Base interactions energy: -1555.734 where: short stacking energy: -650.680 Base-Backbone interact. energy: 3.720 local terms energy: -612.794502 where: bonds (distance) C4'-P energy: -107.707 bonds (distance) P-C4' energy: -98.005 flat angles C4'-P-C4' energy: -132.932 flat angles P-C4'-P energy: -93.710 tors. eta vs tors. theta energy: -180.441 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2060.301368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.301368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.095869 (E_RNA) where: Base-Base interactions energy: -1460.755 where: short stacking energy: -605.694 Base-Backbone interact. energy: -2.445 local terms energy: -599.895718 where: bonds (distance) C4'-P energy: -124.527 bonds (distance) P-C4' energy: -107.510 flat angles C4'-P-C4' energy: -128.285 flat angles P-C4'-P energy: -85.852 tors. eta vs tors. theta energy: -153.722 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: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1985.790993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.790993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.897872 (E_RNA) where: Base-Base interactions energy: -1412.510 where: short stacking energy: -574.295 Base-Backbone interact. energy: -3.483 local terms energy: -577.904920 where: bonds (distance) C4'-P energy: -108.915 bonds (distance) P-C4' energy: -117.173 flat angles C4'-P-C4' energy: -114.627 flat angles P-C4'-P energy: -82.358 tors. eta vs tors. theta energy: -154.832 Dist. restrs. and SS energy: 8.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1926.819665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.819665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.338627 (E_RNA) where: Base-Base interactions energy: -1377.967 where: short stacking energy: -575.123 Base-Backbone interact. energy: -3.091 local terms energy: -553.280423 where: bonds (distance) C4'-P energy: -109.410 bonds (distance) P-C4' energy: -96.322 flat angles C4'-P-C4' energy: -117.342 flat angles P-C4'-P energy: -80.219 tors. eta vs tors. theta energy: -149.987 Dist. restrs. and SS energy: 7.519 (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: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1857.682242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.682242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.141539 (E_RNA) where: Base-Base interactions energy: -1343.816 where: short stacking energy: -569.994 Base-Backbone interact. energy: -1.787 local terms energy: -520.538986 where: bonds (distance) C4'-P energy: -100.639 bonds (distance) P-C4' energy: -88.778 flat angles C4'-P-C4' energy: -112.744 flat angles P-C4'-P energy: -79.326 tors. eta vs tors. theta energy: -139.052 Dist. restrs. and SS energy: 8.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1783.435710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.435710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.048480 (E_RNA) where: Base-Base interactions energy: -1271.993 where: short stacking energy: -534.928 Base-Backbone interact. energy: -2.428 local terms energy: -515.626965 where: bonds (distance) C4'-P energy: -103.752 bonds (distance) P-C4' energy: -95.360 flat angles C4'-P-C4' energy: -116.770 flat angles P-C4'-P energy: -70.132 tors. eta vs tors. theta energy: -129.612 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: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1768.145380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.145380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.227428 (E_RNA) where: Base-Base interactions energy: -1292.254 where: short stacking energy: -529.660 Base-Backbone interact. energy: 0.649 local terms energy: -482.622633 where: bonds (distance) C4'-P energy: -90.581 bonds (distance) P-C4' energy: -89.228 flat angles C4'-P-C4' energy: -108.711 flat angles P-C4'-P energy: -66.256 tors. eta vs tors. theta energy: -127.846 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1621.595965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.595965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.576826 (E_RNA) where: Base-Base interactions energy: -1162.122 where: short stacking energy: -478.901 Base-Backbone interact. energy: -3.230 local terms energy: -464.225762 where: bonds (distance) C4'-P energy: -88.478 bonds (distance) P-C4' energy: -99.199 flat angles C4'-P-C4' energy: -106.403 flat angles P-C4'-P energy: -57.498 tors. eta vs tors. theta energy: -112.648 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1587.866915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.866915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.815270 (E_RNA) where: Base-Base interactions energy: -1136.777 where: short stacking energy: -460.977 Base-Backbone interact. energy: -3.284 local terms energy: -460.753882 where: bonds (distance) C4'-P energy: -88.472 bonds (distance) P-C4' energy: -92.177 flat angles C4'-P-C4' energy: -104.907 flat angles P-C4'-P energy: -62.275 tors. eta vs tors. theta energy: -112.922 Dist. restrs. and SS energy: 12.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1487.948780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.948780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.223134 (E_RNA) where: Base-Base interactions energy: -1064.272 where: short stacking energy: -447.304 Base-Backbone interact. energy: 2.754 local terms energy: -440.705536 where: bonds (distance) C4'-P energy: -85.727 bonds (distance) P-C4' energy: -88.259 flat angles C4'-P-C4' energy: -98.765 flat angles P-C4'-P energy: -62.824 tors. eta vs tors. theta energy: -105.130 Dist. restrs. and SS energy: 14.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2145.334545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.334545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.513483 (E_RNA) where: Base-Base interactions energy: -1541.489 where: short stacking energy: -670.079 Base-Backbone interact. energy: 0.887 local terms energy: -609.911504 where: bonds (distance) C4'-P energy: -104.152 bonds (distance) P-C4' energy: -108.364 flat angles C4'-P-C4' energy: -129.288 flat angles P-C4'-P energy: -89.935 tors. eta vs tors. theta energy: -178.172 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: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2073.417806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.417806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.447813 (E_RNA) where: Base-Base interactions energy: -1481.865 where: short stacking energy: -632.343 Base-Backbone interact. energy: -1.058 local terms energy: -593.524301 where: bonds (distance) C4'-P energy: -116.741 bonds (distance) P-C4' energy: -109.890 flat angles C4'-P-C4' energy: -126.096 flat angles P-C4'-P energy: -74.851 tors. eta vs tors. theta energy: -165.947 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1947.151886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.151886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.178053 (E_RNA) where: Base-Base interactions energy: -1379.219 where: short stacking energy: -569.197 Base-Backbone interact. energy: -1.916 local terms energy: -576.042441 where: bonds (distance) C4'-P energy: -107.854 bonds (distance) P-C4' energy: -108.725 flat angles C4'-P-C4' energy: -123.364 flat angles P-C4'-P energy: -83.179 tors. eta vs tors. theta energy: -152.921 Dist. restrs. and SS energy: 10.026 (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: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1911.766268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.766268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.687657 (E_RNA) where: Base-Base interactions energy: -1367.666 where: short stacking energy: -579.804 Base-Backbone interact. energy: -1.373 local terms energy: -553.648422 where: bonds (distance) C4'-P energy: -96.458 bonds (distance) P-C4' energy: -109.779 flat angles C4'-P-C4' energy: -122.815 flat angles P-C4'-P energy: -77.855 tors. eta vs tors. theta energy: -146.742 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: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1853.318598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.318598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.785976 (E_RNA) where: Base-Base interactions energy: -1318.750 where: short stacking energy: -550.601 Base-Backbone interact. energy: -1.292 local terms energy: -538.743449 where: bonds (distance) C4'-P energy: -96.950 bonds (distance) P-C4' energy: -103.356 flat angles C4'-P-C4' energy: -115.203 flat angles P-C4'-P energy: -79.666 tors. eta vs tors. theta energy: -143.568 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: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1788.604245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.604245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.781698 (E_RNA) where: Base-Base interactions energy: -1292.125 where: short stacking energy: -517.062 Base-Backbone interact. energy: -3.854 local terms energy: -497.802012 where: bonds (distance) C4'-P energy: -98.572 bonds (distance) P-C4' energy: -98.809 flat angles C4'-P-C4' energy: -108.976 flat angles P-C4'-P energy: -64.399 tors. eta vs tors. theta energy: -127.046 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1767.089148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.089148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.201842 (E_RNA) where: Base-Base interactions energy: -1274.499 where: short stacking energy: -543.109 Base-Backbone interact. energy: 3.686 local terms energy: -499.388753 where: bonds (distance) C4'-P energy: -82.138 bonds (distance) P-C4' energy: -100.448 flat angles C4'-P-C4' energy: -101.674 flat angles P-C4'-P energy: -68.974 tors. eta vs tors. theta energy: -146.154 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1668.873967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.873967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.452906 (E_RNA) where: Base-Base interactions energy: -1176.969 where: short stacking energy: -496.387 Base-Backbone interact. energy: 6.587 local terms energy: -507.070830 where: bonds (distance) C4'-P energy: -106.300 bonds (distance) P-C4' energy: -97.418 flat angles C4'-P-C4' energy: -103.553 flat angles P-C4'-P energy: -68.978 tors. eta vs tors. theta energy: -130.822 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: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1533.997547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.997547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.466520 (E_RNA) where: Base-Base interactions energy: -1095.320 where: short stacking energy: -472.055 Base-Backbone interact. energy: 5.008 local terms energy: -450.153798 where: bonds (distance) C4'-P energy: -82.844 bonds (distance) P-C4' energy: -85.706 flat angles C4'-P-C4' energy: -101.224 flat angles P-C4'-P energy: -66.769 tors. eta vs tors. theta energy: -113.611 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1452.471149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.471149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.829034 (E_RNA) where: Base-Base interactions energy: -1040.461 where: short stacking energy: -414.495 Base-Backbone interact. energy: -0.868 local terms energy: -421.500313 where: bonds (distance) C4'-P energy: -82.680 bonds (distance) P-C4' energy: -66.769 flat angles C4'-P-C4' energy: -108.638 flat angles P-C4'-P energy: -63.709 tors. eta vs tors. theta energy: -99.703 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: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2140.911963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.911963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.901120 (E_RNA) where: Base-Base interactions energy: -1514.216 where: short stacking energy: -644.076 Base-Backbone interact. energy: -2.092 local terms energy: -631.593254 where: bonds (distance) C4'-P energy: -116.512 bonds (distance) P-C4' energy: -116.112 flat angles C4'-P-C4' energy: -137.215 flat angles P-C4'-P energy: -82.205 tors. eta vs tors. theta energy: -179.549 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2055.095368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.095368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.113939 (E_RNA) where: Base-Base interactions energy: -1460.194 where: short stacking energy: -620.233 Base-Backbone interact. energy: -2.974 local terms energy: -595.945894 where: bonds (distance) C4'-P energy: -107.050 bonds (distance) P-C4' energy: -120.554 flat angles C4'-P-C4' energy: -124.062 flat angles P-C4'-P energy: -81.192 tors. eta vs tors. theta energy: -163.088 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1948.588125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.588125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.953594 (E_RNA) where: Base-Base interactions energy: -1392.145 where: short stacking energy: -581.913 Base-Backbone interact. energy: 4.994 local terms energy: -565.803144 where: bonds (distance) C4'-P energy: -105.742 bonds (distance) P-C4' energy: -112.143 flat angles C4'-P-C4' energy: -117.437 flat angles P-C4'-P energy: -80.255 tors. eta vs tors. theta energy: -150.227 Dist. restrs. and SS energy: 4.365 (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: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1951.727968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.727968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.423735 (E_RNA) where: Base-Base interactions energy: -1418.291 where: short stacking energy: -582.187 Base-Backbone interact. energy: -2.786 local terms energy: -543.346545 where: bonds (distance) C4'-P energy: -81.797 bonds (distance) P-C4' energy: -98.954 flat angles C4'-P-C4' energy: -126.845 flat angles P-C4'-P energy: -81.520 tors. eta vs tors. theta energy: -154.232 Dist. restrs. and SS energy: 12.696 (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: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1866.219266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.219266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.538185 (E_RNA) where: Base-Base interactions energy: -1345.423 where: short stacking energy: -540.885 Base-Backbone interact. energy: -1.329 local terms energy: -527.785678 where: bonds (distance) C4'-P energy: -102.548 bonds (distance) P-C4' energy: -104.314 flat angles C4'-P-C4' energy: -98.405 flat angles P-C4'-P energy: -79.015 tors. eta vs tors. theta energy: -143.504 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1798.044477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.044477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.002539 (E_RNA) where: Base-Base interactions energy: -1292.229 where: short stacking energy: -520.062 Base-Backbone interact. energy: -3.385 local terms energy: -511.389276 where: bonds (distance) C4'-P energy: -106.416 bonds (distance) P-C4' energy: -94.264 flat angles C4'-P-C4' energy: -112.322 flat angles P-C4'-P energy: -66.191 tors. eta vs tors. theta energy: -132.196 Dist. restrs. and SS energy: 8.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1739.616627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.616627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.974297 (E_RNA) where: Base-Base interactions energy: -1249.858 where: short stacking energy: -502.701 Base-Backbone interact. energy: 1.136 local terms energy: -496.252234 where: bonds (distance) C4'-P energy: -95.853 bonds (distance) P-C4' energy: -95.074 flat angles C4'-P-C4' energy: -102.583 flat angles P-C4'-P energy: -72.388 tors. eta vs tors. theta energy: -130.355 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1636.031640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.031640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.669837 (E_RNA) where: Base-Base interactions energy: -1171.503 where: short stacking energy: -490.875 Base-Backbone interact. energy: 2.057 local terms energy: -478.223598 where: bonds (distance) C4'-P energy: -93.206 bonds (distance) P-C4' energy: -86.858 flat angles C4'-P-C4' energy: -104.436 flat angles P-C4'-P energy: -69.158 tors. eta vs tors. theta energy: -124.566 Dist. restrs. and SS energy: 11.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1541.281025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.281025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.687295 (E_RNA) where: Base-Base interactions energy: -1092.350 where: short stacking energy: -464.981 Base-Backbone interact. energy: -1.914 local terms energy: -453.423878 where: bonds (distance) C4'-P energy: -85.217 bonds (distance) P-C4' energy: -88.651 flat angles C4'-P-C4' energy: -101.782 flat angles P-C4'-P energy: -64.944 tors. eta vs tors. theta energy: -112.830 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1420.743078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.743078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.105010 (E_RNA) where: Base-Base interactions energy: -1038.745 where: short stacking energy: -419.897 Base-Backbone interact. energy: 3.210 local terms energy: -395.569885 where: bonds (distance) C4'-P energy: -65.852 bonds (distance) P-C4' energy: -85.354 flat angles C4'-P-C4' energy: -88.859 flat angles P-C4'-P energy: -60.006 tors. eta vs tors. theta energy: -95.499 Dist. restrs. and SS energy: 10.362 (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: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2154.098430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.098430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.169923 (E_RNA) where: Base-Base interactions energy: -1521.476 where: short stacking energy: -636.263 Base-Backbone interact. energy: -3.173 local terms energy: -635.521285 where: bonds (distance) C4'-P energy: -106.417 bonds (distance) P-C4' energy: -120.227 flat angles C4'-P-C4' energy: -131.917 flat angles P-C4'-P energy: -98.012 tors. eta vs tors. theta energy: -178.949 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2081.814279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.814279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.486501 (E_RNA) where: Base-Base interactions energy: -1484.959 where: short stacking energy: -618.815 Base-Backbone interact. energy: -3.172 local terms energy: -596.355363 where: bonds (distance) C4'-P energy: -110.214 bonds (distance) P-C4' energy: -119.035 flat angles C4'-P-C4' energy: -115.088 flat angles P-C4'-P energy: -86.313 tors. eta vs tors. theta energy: -165.705 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1951.586395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.586395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.283193 (E_RNA) where: Base-Base interactions energy: -1387.185 where: short stacking energy: -590.234 Base-Backbone interact. energy: -2.055 local terms energy: -566.043118 where: bonds (distance) C4'-P energy: -109.505 bonds (distance) P-C4' energy: -113.679 flat angles C4'-P-C4' energy: -115.509 flat angles P-C4'-P energy: -78.687 tors. eta vs tors. theta energy: -148.662 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: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1917.381775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.381775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.748332 (E_RNA) where: Base-Base interactions energy: -1394.270 where: short stacking energy: -593.140 Base-Backbone interact. energy: -2.843 local terms energy: -529.635090 where: bonds (distance) C4'-P energy: -95.492 bonds (distance) P-C4' energy: -104.907 flat angles C4'-P-C4' energy: -116.471 flat angles P-C4'-P energy: -68.172 tors. eta vs tors. theta energy: -144.594 Dist. restrs. and SS energy: 9.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1875.831353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.831353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.656176 (E_RNA) where: Base-Base interactions energy: -1344.625 where: short stacking energy: -545.534 Base-Backbone interact. energy: -2.153 local terms energy: -540.878575 where: bonds (distance) C4'-P energy: -98.541 bonds (distance) P-C4' energy: -95.361 flat angles C4'-P-C4' energy: -118.090 flat angles P-C4'-P energy: -80.303 tors. eta vs tors. theta energy: -148.584 Dist. restrs. and SS energy: 11.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1795.086768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.086768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.710437 (E_RNA) where: Base-Base interactions energy: -1290.208 where: short stacking energy: -527.235 Base-Backbone interact. energy: 0.185 local terms energy: -513.687370 where: bonds (distance) C4'-P energy: -96.169 bonds (distance) P-C4' energy: -110.398 flat angles C4'-P-C4' energy: -100.697 flat angles P-C4'-P energy: -73.157 tors. eta vs tors. theta energy: -133.266 Dist. restrs. and SS energy: 8.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1702.444288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.444288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.283237 (E_RNA) where: Base-Base interactions energy: -1240.931 where: short stacking energy: -521.019 Base-Backbone interact. energy: -1.911 local terms energy: -465.442102 where: bonds (distance) C4'-P energy: -71.789 bonds (distance) P-C4' energy: -109.945 flat angles C4'-P-C4' energy: -98.237 flat angles P-C4'-P energy: -59.730 tors. eta vs tors. theta energy: -125.741 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1590.797426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.797426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.200652 (E_RNA) where: Base-Base interactions energy: -1152.775 where: short stacking energy: -505.449 Base-Backbone interact. energy: 8.872 local terms energy: -461.297018 where: bonds (distance) C4'-P energy: -71.641 bonds (distance) P-C4' energy: -95.304 flat angles C4'-P-C4' energy: -107.213 flat angles P-C4'-P energy: -52.860 tors. eta vs tors. theta energy: -134.280 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: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1525.120103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.120103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.893907 (E_RNA) where: Base-Base interactions energy: -1103.073 where: short stacking energy: -458.939 Base-Backbone interact. energy: -1.708 local terms energy: -428.113571 where: bonds (distance) C4'-P energy: -90.119 bonds (distance) P-C4' energy: -93.004 flat angles C4'-P-C4' energy: -97.165 flat angles P-C4'-P energy: -45.277 tors. eta vs tors. theta energy: -102.549 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1496.796259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.796259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.708794 (E_RNA) where: Base-Base interactions energy: -1076.606 where: short stacking energy: -436.743 Base-Backbone interact. energy: -3.191 local terms energy: -435.910943 where: bonds (distance) C4'-P energy: -95.018 bonds (distance) P-C4' energy: -83.828 flat angles C4'-P-C4' energy: -104.456 flat angles P-C4'-P energy: -56.240 tors. eta vs tors. theta energy: -96.369 Dist. restrs. and SS energy: 18.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2131.259354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.259354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.966751 (E_RNA) where: Base-Base interactions energy: -1514.391 where: short stacking energy: -651.366 Base-Backbone interact. energy: -1.981 local terms energy: -619.594775 where: bonds (distance) C4'-P energy: -105.341 bonds (distance) P-C4' energy: -111.373 flat angles C4'-P-C4' energy: -133.690 flat angles P-C4'-P energy: -93.497 tors. eta vs tors. theta energy: -175.695 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2065.796473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.796473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.470646 (E_RNA) where: Base-Base interactions energy: -1491.973 where: short stacking energy: -615.612 Base-Backbone interact. energy: -2.151 local terms energy: -575.346279 where: bonds (distance) C4'-P energy: -99.171 bonds (distance) P-C4' energy: -105.171 flat angles C4'-P-C4' energy: -132.448 flat angles P-C4'-P energy: -92.279 tors. eta vs tors. theta energy: -146.277 Dist. restrs. and SS energy: 3.674 (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: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1975.355621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.355621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.852824 (E_RNA) where: Base-Base interactions energy: -1428.396 where: short stacking energy: -585.947 Base-Backbone interact. energy: 2.821 local terms energy: -558.277194 where: bonds (distance) C4'-P energy: -110.167 bonds (distance) P-C4' energy: -92.680 flat angles C4'-P-C4' energy: -127.851 flat angles P-C4'-P energy: -80.910 tors. eta vs tors. theta energy: -146.669 Dist. restrs. and SS energy: 8.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1949.669350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.669350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.961687 (E_RNA) where: Base-Base interactions energy: -1385.602 where: short stacking energy: -574.122 Base-Backbone interact. energy: -1.014 local terms energy: -569.345518 where: bonds (distance) C4'-P energy: -102.552 bonds (distance) P-C4' energy: -107.776 flat angles C4'-P-C4' energy: -130.147 flat angles P-C4'-P energy: -77.094 tors. eta vs tors. theta energy: -151.776 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: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1815.188315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.188315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.217222 (E_RNA) where: Base-Base interactions energy: -1299.262 where: short stacking energy: -542.081 Base-Backbone interact. energy: -1.920 local terms energy: -522.035784 where: bonds (distance) C4'-P energy: -93.257 bonds (distance) P-C4' energy: -103.428 flat angles C4'-P-C4' energy: -109.033 flat angles P-C4'-P energy: -74.763 tors. eta vs tors. theta energy: -141.555 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: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1825.148242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.148242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.996832 (E_RNA) where: Base-Base interactions energy: -1312.018 where: short stacking energy: -554.802 Base-Backbone interact. energy: -2.036 local terms energy: -524.942134 where: bonds (distance) C4'-P energy: -91.100 bonds (distance) P-C4' energy: -87.424 flat angles C4'-P-C4' energy: -118.315 flat angles P-C4'-P energy: -78.804 tors. eta vs tors. theta energy: -149.298 Dist. restrs. and SS energy: 13.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1740.418526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.418526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.854358 (E_RNA) where: Base-Base interactions energy: -1222.355 where: short stacking energy: -522.981 Base-Backbone interact. energy: -3.640 local terms energy: -526.859397 where: bonds (distance) C4'-P energy: -89.686 bonds (distance) P-C4' energy: -102.606 flat angles C4'-P-C4' energy: -115.565 flat angles P-C4'-P energy: -81.624 tors. eta vs tors. theta energy: -137.377 Dist. restrs. and SS energy: 12.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1640.545861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.545861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.812608 (E_RNA) where: Base-Base interactions energy: -1208.531 where: short stacking energy: -489.400 Base-Backbone interact. energy: -0.851 local terms energy: -439.429904 where: bonds (distance) C4'-P energy: -93.839 bonds (distance) P-C4' energy: -96.721 flat angles C4'-P-C4' energy: -94.073 flat angles P-C4'-P energy: -47.220 tors. eta vs tors. theta energy: -107.578 Dist. restrs. and SS energy: 8.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1539.365467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.365467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.329928 (E_RNA) where: Base-Base interactions energy: -1122.933 where: short stacking energy: -480.814 Base-Backbone interact. energy: -0.862 local terms energy: -421.535010 where: bonds (distance) C4'-P energy: -79.410 bonds (distance) P-C4' energy: -82.331 flat angles C4'-P-C4' energy: -100.342 flat angles P-C4'-P energy: -52.455 tors. eta vs tors. theta energy: -106.997 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1442.607410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.607410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.361124 (E_RNA) where: Base-Base interactions energy: -1050.694 where: short stacking energy: -420.212 Base-Backbone interact. energy: -4.505 local terms energy: -400.162961 where: bonds (distance) C4'-P energy: -88.098 bonds (distance) P-C4' energy: -79.227 flat angles C4'-P-C4' energy: -86.161 flat angles P-C4'-P energy: -51.848 tors. eta vs tors. theta energy: -94.829 Dist. restrs. and SS energy: 12.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2160.265685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.265685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.789255 (E_RNA) where: Base-Base interactions energy: -1517.231 where: short stacking energy: -664.665 Base-Backbone interact. energy: -1.068 local terms energy: -646.490055 where: bonds (distance) C4'-P energy: -114.451 bonds (distance) P-C4' energy: -124.031 flat angles C4'-P-C4' energy: -137.037 flat angles P-C4'-P energy: -89.845 tors. eta vs tors. theta energy: -181.127 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2076.410650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.410650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.115743 (E_RNA) where: Base-Base interactions energy: -1504.671 where: short stacking energy: -630.430 Base-Backbone interact. energy: 0.805 local terms energy: -577.249570 where: bonds (distance) C4'-P energy: -98.066 bonds (distance) P-C4' energy: -103.160 flat angles C4'-P-C4' energy: -128.737 flat angles P-C4'-P energy: -74.762 tors. eta vs tors. theta energy: -172.524 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1983.950635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.950635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.201594 (E_RNA) where: Base-Base interactions energy: -1423.391 where: short stacking energy: -591.697 Base-Backbone interact. energy: -1.319 local terms energy: -567.491487 where: bonds (distance) C4'-P energy: -95.269 bonds (distance) P-C4' energy: -109.614 flat angles C4'-P-C4' energy: -127.507 flat angles P-C4'-P energy: -78.129 tors. eta vs tors. theta energy: -156.972 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1929.799886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.799886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.784331 (E_RNA) where: Base-Base interactions energy: -1399.403 where: short stacking energy: -590.212 Base-Backbone interact. energy: -3.191 local terms energy: -538.190743 where: bonds (distance) C4'-P energy: -100.119 bonds (distance) P-C4' energy: -98.777 flat angles C4'-P-C4' energy: -113.824 flat angles P-C4'-P energy: -77.738 tors. eta vs tors. theta energy: -147.732 Dist. restrs. and SS energy: 10.984 (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: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1839.312228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.312228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.599610 (E_RNA) where: Base-Base interactions energy: -1315.875 where: short stacking energy: -546.501 Base-Backbone interact. energy: 4.463 local terms energy: -535.186905 where: bonds (distance) C4'-P energy: -105.470 bonds (distance) P-C4' energy: -102.429 flat angles C4'-P-C4' energy: -108.388 flat angles P-C4'-P energy: -78.719 tors. eta vs tors. theta energy: -140.180 Dist. restrs. and SS energy: 7.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1802.485505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.485505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.113241 (E_RNA) where: Base-Base interactions energy: -1316.406 where: short stacking energy: -535.599 Base-Backbone interact. energy: 6.084 local terms energy: -503.790947 where: bonds (distance) C4'-P energy: -82.287 bonds (distance) P-C4' energy: -86.036 flat angles C4'-P-C4' energy: -122.990 flat angles P-C4'-P energy: -72.270 tors. eta vs tors. theta energy: -140.209 Dist. restrs. and SS energy: 11.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1687.650066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.650066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.643914 (E_RNA) where: Base-Base interactions energy: -1225.203 where: short stacking energy: -508.006 Base-Backbone interact. energy: -0.372 local terms energy: -472.068590 where: bonds (distance) C4'-P energy: -85.716 bonds (distance) P-C4' energy: -90.077 flat angles C4'-P-C4' energy: -110.481 flat angles P-C4'-P energy: -56.565 tors. eta vs tors. theta energy: -129.228 Dist. restrs. and SS energy: 9.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1660.146485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.146485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.665244 (E_RNA) where: Base-Base interactions energy: -1178.494 where: short stacking energy: -515.880 Base-Backbone interact. energy: 2.309 local terms energy: -491.480675 where: bonds (distance) C4'-P energy: -100.193 bonds (distance) P-C4' energy: -83.063 flat angles C4'-P-C4' energy: -102.780 flat angles P-C4'-P energy: -62.877 tors. eta vs tors. theta energy: -142.568 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1539.313934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.313934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.616224 (E_RNA) where: Base-Base interactions energy: -1098.484 where: short stacking energy: -452.568 Base-Backbone interact. energy: -0.255 local terms energy: -449.877266 where: bonds (distance) C4'-P energy: -94.032 bonds (distance) P-C4' energy: -85.156 flat angles C4'-P-C4' energy: -106.484 flat angles P-C4'-P energy: -59.332 tors. eta vs tors. theta energy: -104.873 Dist. restrs. and SS energy: 9.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1378.679525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.679525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.240537 (E_RNA) where: Base-Base interactions energy: -990.871 where: short stacking energy: -392.942 Base-Backbone interact. energy: -0.693 local terms energy: -404.676906 where: bonds (distance) C4'-P energy: -86.220 bonds (distance) P-C4' energy: -93.127 flat angles C4'-P-C4' energy: -92.894 flat angles P-C4'-P energy: -54.120 tors. eta vs tors. theta energy: -78.315 Dist. restrs. and SS energy: 17.561 (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: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2161.503646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.503646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.870385 (E_RNA) where: Base-Base interactions energy: -1573.383 where: short stacking energy: -673.125 Base-Backbone interact. energy: 0.293 local terms energy: -593.780388 where: bonds (distance) C4'-P energy: -106.772 bonds (distance) P-C4' energy: -100.843 flat angles C4'-P-C4' energy: -124.730 flat angles P-C4'-P energy: -83.562 tors. eta vs tors. theta energy: -177.873 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2064.389054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.389054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.175369 (E_RNA) where: Base-Base interactions energy: -1486.365 where: short stacking energy: -613.517 Base-Backbone interact. energy: -3.804 local terms energy: -578.006095 where: bonds (distance) C4'-P energy: -102.700 bonds (distance) P-C4' energy: -117.531 flat angles C4'-P-C4' energy: -119.289 flat angles P-C4'-P energy: -82.336 tors. eta vs tors. theta energy: -156.151 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: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2007.123982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.123982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.018859 (E_RNA) where: Base-Base interactions energy: -1452.328 where: short stacking energy: -596.579 Base-Backbone interact. energy: -0.151 local terms energy: -560.540519 where: bonds (distance) C4'-P energy: -99.792 bonds (distance) P-C4' energy: -99.650 flat angles C4'-P-C4' energy: -120.073 flat angles P-C4'-P energy: -86.545 tors. eta vs tors. theta energy: -154.481 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1921.746704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.746704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.081783 (E_RNA) where: Base-Base interactions energy: -1391.990 where: short stacking energy: -563.259 Base-Backbone interact. energy: -0.122 local terms energy: -536.970109 where: bonds (distance) C4'-P energy: -107.074 bonds (distance) P-C4' energy: -111.349 flat angles C4'-P-C4' energy: -105.408 flat angles P-C4'-P energy: -68.438 tors. eta vs tors. theta energy: -144.701 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: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1877.728473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.728473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.448452 (E_RNA) where: Base-Base interactions energy: -1350.291 where: short stacking energy: -566.612 Base-Backbone interact. energy: 4.136 local terms energy: -538.293047 where: bonds (distance) C4'-P energy: -86.750 bonds (distance) P-C4' energy: -114.463 flat angles C4'-P-C4' energy: -115.891 flat angles P-C4'-P energy: -79.890 tors. eta vs tors. theta energy: -141.298 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1826.018456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.018456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.563043 (E_RNA) where: Base-Base interactions energy: -1333.224 where: short stacking energy: -535.579 Base-Backbone interact. energy: -3.349 local terms energy: -502.989582 where: bonds (distance) C4'-P energy: -92.657 bonds (distance) P-C4' energy: -83.577 flat angles C4'-P-C4' energy: -108.285 flat angles P-C4'-P energy: -73.765 tors. eta vs tors. theta energy: -144.705 Dist. restrs. and SS energy: 13.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1659.855592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.855592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.707833 (E_RNA) where: Base-Base interactions energy: -1181.302 where: short stacking energy: -477.743 Base-Backbone interact. energy: 6.608 local terms energy: -493.013347 where: bonds (distance) C4'-P energy: -103.650 bonds (distance) P-C4' energy: -89.023 flat angles C4'-P-C4' energy: -114.062 flat angles P-C4'-P energy: -68.904 tors. eta vs tors. theta energy: -117.375 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: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1666.919227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.919227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.240519 (E_RNA) where: Base-Base interactions energy: -1194.523 where: short stacking energy: -494.905 Base-Backbone interact. energy: 6.987 local terms energy: -488.703780 where: bonds (distance) C4'-P energy: -90.759 bonds (distance) P-C4' energy: -82.249 flat angles C4'-P-C4' energy: -111.393 flat angles P-C4'-P energy: -72.803 tors. eta vs tors. theta energy: -131.499 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: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1532.674475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.674475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.388846 (E_RNA) where: Base-Base interactions energy: -1099.681 where: short stacking energy: -432.462 Base-Backbone interact. energy: 1.460 local terms energy: -448.167180 where: bonds (distance) C4'-P energy: -79.675 bonds (distance) P-C4' energy: -108.591 flat angles C4'-P-C4' energy: -108.192 flat angles P-C4'-P energy: -61.962 tors. eta vs tors. theta energy: -89.748 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: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1435.194773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.194773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.611812 (E_RNA) where: Base-Base interactions energy: -1009.710 where: short stacking energy: -428.435 Base-Backbone interact. energy: -1.688 local terms energy: -431.213961 where: bonds (distance) C4'-P energy: -81.197 bonds (distance) P-C4' energy: -81.487 flat angles C4'-P-C4' energy: -91.243 flat angles P-C4'-P energy: -65.706 tors. eta vs tors. theta energy: -111.580 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2175.210273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.210273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.754630 (E_RNA) where: Base-Base interactions energy: -1575.193 where: short stacking energy: -661.099 Base-Backbone interact. energy: -2.692 local terms energy: -602.869725 where: bonds (distance) C4'-P energy: -90.073 bonds (distance) P-C4' energy: -123.192 flat angles C4'-P-C4' energy: -128.517 flat angles P-C4'-P energy: -89.193 tors. eta vs tors. theta energy: -171.896 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2063.305040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.305040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.237264 (E_RNA) where: Base-Base interactions energy: -1486.658 where: short stacking energy: -618.809 Base-Backbone interact. energy: -0.324 local terms energy: -581.255037 where: bonds (distance) C4'-P energy: -105.763 bonds (distance) P-C4' energy: -113.930 flat angles C4'-P-C4' energy: -122.358 flat angles P-C4'-P energy: -76.356 tors. eta vs tors. theta energy: -162.849 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2003.012688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.012688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.655229 (E_RNA) where: Base-Base interactions energy: -1446.652 where: short stacking energy: -627.643 Base-Backbone interact. energy: -2.949 local terms energy: -566.054251 where: bonds (distance) C4'-P energy: -98.626 bonds (distance) P-C4' energy: -99.596 flat angles C4'-P-C4' energy: -124.075 flat angles P-C4'-P energy: -78.131 tors. eta vs tors. theta energy: -165.627 Dist. restrs. and SS energy: 12.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1919.925883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.925883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.399888 (E_RNA) where: Base-Base interactions energy: -1369.407 where: short stacking energy: -555.464 Base-Backbone interact. energy: -2.218 local terms energy: -554.775636 where: bonds (distance) C4'-P energy: -98.903 bonds (distance) P-C4' energy: -112.771 flat angles C4'-P-C4' energy: -119.111 flat angles P-C4'-P energy: -74.176 tors. eta vs tors. theta energy: -149.815 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1842.182971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.182971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.702752 (E_RNA) where: Base-Base interactions energy: -1323.916 where: short stacking energy: -569.737 Base-Backbone interact. energy: 6.863 local terms energy: -534.650188 where: bonds (distance) C4'-P energy: -97.851 bonds (distance) P-C4' energy: -106.330 flat angles C4'-P-C4' energy: -107.262 flat angles P-C4'-P energy: -77.041 tors. eta vs tors. theta energy: -146.167 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1839.808437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.808437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.453809 (E_RNA) where: Base-Base interactions energy: -1346.667 where: short stacking energy: -551.569 Base-Backbone interact. energy: -2.420 local terms energy: -500.367076 where: bonds (distance) C4'-P energy: -89.029 bonds (distance) P-C4' energy: -95.120 flat angles C4'-P-C4' energy: -111.865 flat angles P-C4'-P energy: -63.503 tors. eta vs tors. theta energy: -140.850 Dist. restrs. and SS energy: 9.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1720.547617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.547617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.676441 (E_RNA) where: Base-Base interactions energy: -1228.505 where: short stacking energy: -512.497 Base-Backbone interact. energy: -1.594 local terms energy: -498.577455 where: bonds (distance) C4'-P energy: -98.267 bonds (distance) P-C4' energy: -75.606 flat angles C4'-P-C4' energy: -116.394 flat angles P-C4'-P energy: -75.926 tors. eta vs tors. theta energy: -132.384 Dist. restrs. and SS energy: 8.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1627.997508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.997508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.444768 (E_RNA) where: Base-Base interactions energy: -1192.505 where: short stacking energy: -459.387 Base-Backbone interact. energy: -1.971 local terms energy: -440.968372 where: bonds (distance) C4'-P energy: -87.681 bonds (distance) P-C4' energy: -84.228 flat angles C4'-P-C4' energy: -106.940 flat angles P-C4'-P energy: -56.818 tors. eta vs tors. theta energy: -105.301 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1535.023261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.023261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.898854 (E_RNA) where: Base-Base interactions energy: -1133.172 where: short stacking energy: -487.174 Base-Backbone interact. energy: 0.244 local terms energy: -410.971215 where: bonds (distance) C4'-P energy: -70.262 bonds (distance) P-C4' energy: -82.372 flat angles C4'-P-C4' energy: -90.656 flat angles P-C4'-P energy: -64.379 tors. eta vs tors. theta energy: -103.302 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1387.778059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.778059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.709863 (E_RNA) where: Base-Base interactions energy: -972.590 where: short stacking energy: -412.875 Base-Backbone interact. energy: 0.930 local terms energy: -433.049678 where: bonds (distance) C4'-P energy: -90.849 bonds (distance) P-C4' energy: -86.337 flat angles C4'-P-C4' energy: -87.647 flat angles P-C4'-P energy: -57.828 tors. eta vs tors. theta energy: -110.388 Dist. restrs. and SS energy: 16.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2167.306154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.306154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.837550 (E_RNA) where: Base-Base interactions energy: -1554.719 where: short stacking energy: -641.969 Base-Backbone interact. energy: -2.049 local terms energy: -615.069724 where: bonds (distance) C4'-P energy: -108.371 bonds (distance) P-C4' energy: -110.307 flat angles C4'-P-C4' energy: -128.598 flat angles P-C4'-P energy: -93.030 tors. eta vs tors. theta energy: -174.764 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: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2070.274987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.274987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.594378 (E_RNA) where: Base-Base interactions energy: -1490.450 where: short stacking energy: -594.766 Base-Backbone interact. energy: 0.358 local terms energy: -583.502168 where: bonds (distance) C4'-P energy: -115.958 bonds (distance) P-C4' energy: -110.026 flat angles C4'-P-C4' energy: -116.023 flat angles P-C4'-P energy: -82.041 tors. eta vs tors. theta energy: -159.453 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: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1980.401274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.401274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.333535 (E_RNA) where: Base-Base interactions energy: -1410.971 where: short stacking energy: -574.429 Base-Backbone interact. energy: 1.701 local terms energy: -576.062792 where: bonds (distance) C4'-P energy: -116.793 bonds (distance) P-C4' energy: -107.831 flat angles C4'-P-C4' energy: -124.213 flat angles P-C4'-P energy: -81.136 tors. eta vs tors. theta energy: -146.090 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1915.231535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.231535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.172600 (E_RNA) where: Base-Base interactions energy: -1373.107 where: short stacking energy: -564.237 Base-Backbone interact. energy: 0.523 local terms energy: -549.589280 where: bonds (distance) C4'-P energy: -101.324 bonds (distance) P-C4' energy: -109.315 flat angles C4'-P-C4' energy: -115.554 flat angles P-C4'-P energy: -73.902 tors. eta vs tors. theta energy: -149.495 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1874.276731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.276731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.990328 (E_RNA) where: Base-Base interactions energy: -1371.970 where: short stacking energy: -556.930 Base-Backbone interact. energy: 1.613 local terms energy: -516.634116 where: bonds (distance) C4'-P energy: -99.295 bonds (distance) P-C4' energy: -96.332 flat angles C4'-P-C4' energy: -110.537 flat angles P-C4'-P energy: -66.707 tors. eta vs tors. theta energy: -143.763 Dist. restrs. and SS energy: 12.714 (S_DIST_RNA) chem. 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: -1792.462664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.462664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.768978 (E_RNA) where: Base-Base interactions energy: -1281.905 where: short stacking energy: -555.386 Base-Backbone interact. energy: -2.617 local terms energy: -517.247011 where: bonds (distance) C4'-P energy: -105.658 bonds (distance) P-C4' energy: -101.008 flat angles C4'-P-C4' energy: -97.290 flat angles P-C4'-P energy: -70.817 tors. eta vs tors. theta energy: -142.473 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: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1750.353360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.353360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.342886 (E_RNA) where: Base-Base interactions energy: -1244.965 where: short stacking energy: -517.217 Base-Backbone interact. energy: -0.974 local terms energy: -511.403548 where: bonds (distance) C4'-P energy: -90.837 bonds (distance) P-C4' energy: -98.738 flat angles C4'-P-C4' energy: -120.761 flat angles P-C4'-P energy: -68.283 tors. eta vs tors. theta energy: -132.784 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1666.563515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.563515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.882710 (E_RNA) where: Base-Base interactions energy: -1175.575 where: short stacking energy: -462.859 Base-Backbone interact. energy: -3.445 local terms energy: -496.862903 where: bonds (distance) C4'-P energy: -108.445 bonds (distance) P-C4' energy: -85.188 flat angles C4'-P-C4' energy: -113.639 flat angles P-C4'-P energy: -77.204 tors. eta vs tors. theta energy: -112.387 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: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1558.636061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.636061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.913296 (E_RNA) where: Base-Base interactions energy: -1082.171 where: short stacking energy: -465.149 Base-Backbone interact. energy: 0.164 local terms energy: -492.906476 where: bonds (distance) C4'-P energy: -75.748 bonds (distance) P-C4' energy: -105.759 flat angles C4'-P-C4' energy: -112.572 flat angles P-C4'-P energy: -77.244 tors. eta vs tors. theta energy: -121.583 Dist. restrs. and SS energy: 16.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1413.575302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.575302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.983436 (E_RNA) where: Base-Base interactions energy: -1011.821 where: short stacking energy: -434.797 Base-Backbone interact. energy: -0.924 local terms energy: -419.238270 where: bonds (distance) C4'-P energy: -76.227 bonds (distance) P-C4' energy: -90.996 flat angles C4'-P-C4' energy: -93.828 flat angles P-C4'-P energy: -62.521 tors. eta vs tors. theta energy: -95.666 Dist. restrs. and SS energy: 18.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2180.238794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.238794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.694671 (E_RNA) where: Base-Base interactions energy: -1571.425 where: short stacking energy: -663.789 Base-Backbone interact. energy: -2.074 local terms energy: -613.196194 where: bonds (distance) C4'-P energy: -103.310 bonds (distance) P-C4' energy: -114.931 flat angles C4'-P-C4' energy: -128.732 flat angles P-C4'-P energy: -90.896 tors. eta vs tors. theta energy: -175.326 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2082.192865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.192865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.029908 (E_RNA) where: Base-Base interactions energy: -1496.443 where: short stacking energy: -632.080 Base-Backbone interact. energy: -2.437 local terms energy: -587.150429 where: bonds (distance) C4'-P energy: -100.164 bonds (distance) P-C4' energy: -112.756 flat angles C4'-P-C4' energy: -126.069 flat angles P-C4'-P energy: -90.341 tors. eta vs tors. theta energy: -157.821 Dist. restrs. and SS energy: 3.837 (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: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2021.476288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.476288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.277393 (E_RNA) where: Base-Base interactions energy: -1436.737 where: short stacking energy: -600.435 Base-Backbone interact. energy: -2.401 local terms energy: -589.140124 where: bonds (distance) C4'-P energy: -117.975 bonds (distance) P-C4' energy: -113.869 flat angles C4'-P-C4' energy: -116.787 flat angles P-C4'-P energy: -87.239 tors. eta vs tors. theta energy: -153.271 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1955.861061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.861061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.048549 (E_RNA) where: Base-Base interactions energy: -1392.254 where: short stacking energy: -588.492 Base-Backbone interact. energy: -2.013 local terms energy: -572.782147 where: bonds (distance) C4'-P energy: -109.442 bonds (distance) P-C4' energy: -104.644 flat angles C4'-P-C4' energy: -125.375 flat angles P-C4'-P energy: -75.749 tors. eta vs tors. theta energy: -157.573 Dist. restrs. and SS energy: 11.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1876.779608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.779608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.071609 (E_RNA) where: Base-Base interactions energy: -1366.098 where: short stacking energy: -550.943 Base-Backbone interact. energy: -2.907 local terms energy: -516.067251 where: bonds (distance) C4'-P energy: -92.804 bonds (distance) P-C4' energy: -102.359 flat angles C4'-P-C4' energy: -128.464 flat angles P-C4'-P energy: -56.233 tors. eta vs tors. theta energy: -136.207 Dist. restrs. and SS energy: 8.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1843.236937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.236937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.068040 (E_RNA) where: Base-Base interactions energy: -1330.252 where: short stacking energy: -540.080 Base-Backbone interact. energy: -3.646 local terms energy: -514.170118 where: bonds (distance) C4'-P energy: -82.195 bonds (distance) P-C4' energy: -102.286 flat angles C4'-P-C4' energy: -115.589 flat angles P-C4'-P energy: -75.186 tors. eta vs tors. theta energy: -138.914 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1737.718060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.718060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.489789 (E_RNA) where: Base-Base interactions energy: -1235.580 where: short stacking energy: -503.325 Base-Backbone interact. energy: -1.097 local terms energy: -506.812816 where: bonds (distance) C4'-P energy: -98.487 bonds (distance) P-C4' energy: -90.796 flat angles C4'-P-C4' energy: -115.054 flat angles P-C4'-P energy: -66.915 tors. eta vs tors. theta energy: -135.562 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: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1683.850989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.850989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.320058 (E_RNA) where: Base-Base interactions energy: -1226.418 where: short stacking energy: -502.129 Base-Backbone interact. energy: 5.995 local terms energy: -467.897613 where: bonds (distance) C4'-P energy: -80.356 bonds (distance) P-C4' energy: -89.217 flat angles C4'-P-C4' energy: -112.390 flat angles P-C4'-P energy: -54.336 tors. eta vs tors. theta energy: -131.599 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1581.063773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.063773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.927153 (E_RNA) where: Base-Base interactions energy: -1136.494 where: short stacking energy: -458.535 Base-Backbone interact. energy: -0.351 local terms energy: -450.081415 where: bonds (distance) C4'-P energy: -85.953 bonds (distance) P-C4' energy: -82.384 flat angles C4'-P-C4' energy: -98.261 flat angles P-C4'-P energy: -72.844 tors. eta vs tors. theta energy: -110.639 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1376.145362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.145362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.322142 (E_RNA) where: Base-Base interactions energy: -1001.206 where: short stacking energy: -410.115 Base-Backbone interact. energy: 2.473 local terms energy: -401.589100 where: bonds (distance) C4'-P energy: -75.501 bonds (distance) P-C4' energy: -77.941 flat angles C4'-P-C4' energy: -108.221 flat angles P-C4'-P energy: -53.590 tors. eta vs tors. theta energy: -86.335 Dist. restrs. and SS energy: 24.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2122.135204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.135204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.257294 (E_RNA) where: Base-Base interactions energy: -1541.918 where: short stacking energy: -616.906 Base-Backbone interact. energy: -4.133 local terms energy: -582.205947 where: bonds (distance) C4'-P energy: -101.718 bonds (distance) P-C4' energy: -117.574 flat angles C4'-P-C4' energy: -125.546 flat angles P-C4'-P energy: -78.984 tors. eta vs tors. theta energy: -158.384 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2136.367466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.367466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.516987 (E_RNA) where: Base-Base interactions energy: -1542.983 where: short stacking energy: -656.680 Base-Backbone interact. energy: -0.015 local terms energy: -600.518434 where: bonds (distance) C4'-P energy: -100.600 bonds (distance) P-C4' energy: -103.049 flat angles C4'-P-C4' energy: -130.254 flat angles P-C4'-P energy: -87.811 tors. eta vs tors. theta energy: -178.805 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1983.794747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.794747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.084196 (E_RNA) where: Base-Base interactions energy: -1429.901 where: short stacking energy: -597.933 Base-Backbone interact. energy: -1.801 local terms energy: -561.382780 where: bonds (distance) C4'-P energy: -89.924 bonds (distance) P-C4' energy: -110.406 flat angles C4'-P-C4' energy: -123.917 flat angles P-C4'-P energy: -79.585 tors. eta vs tors. theta energy: -157.551 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1945.666635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.666635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.427813 (E_RNA) where: Base-Base interactions energy: -1412.705 where: short stacking energy: -585.578 Base-Backbone interact. energy: -2.028 local terms energy: -537.694721 where: bonds (distance) C4'-P energy: -81.122 bonds (distance) P-C4' energy: -106.866 flat angles C4'-P-C4' energy: -122.529 flat angles P-C4'-P energy: -83.870 tors. eta vs tors. theta energy: -143.308 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1888.457928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.457928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.146281 (E_RNA) where: Base-Base interactions energy: -1336.941 where: short stacking energy: -555.454 Base-Backbone interact. energy: -3.616 local terms energy: -552.588863 where: bonds (distance) C4'-P energy: -99.052 bonds (distance) P-C4' energy: -98.645 flat angles C4'-P-C4' energy: -123.889 flat angles P-C4'-P energy: -85.215 tors. eta vs tors. theta energy: -145.788 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1829.654326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.654326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.218962 (E_RNA) where: Base-Base interactions energy: -1327.918 where: short stacking energy: -528.990 Base-Backbone interact. energy: 3.489 local terms energy: -510.789914 where: bonds (distance) C4'-P energy: -86.593 bonds (distance) P-C4' energy: -105.560 flat angles C4'-P-C4' energy: -117.570 flat angles P-C4'-P energy: -63.373 tors. eta vs tors. theta energy: -137.694 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1727.927835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.927835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.673914 (E_RNA) where: Base-Base interactions energy: -1237.650 where: short stacking energy: -522.908 Base-Backbone interact. energy: -2.591 local terms energy: -496.432359 where: bonds (distance) C4'-P energy: -99.560 bonds (distance) P-C4' energy: -94.273 flat angles C4'-P-C4' energy: -99.581 flat angles P-C4'-P energy: -71.953 tors. eta vs tors. theta energy: -131.065 Dist. restrs. and SS energy: 8.746 (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: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1682.885813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.885813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.408892 (E_RNA) where: Base-Base interactions energy: -1227.707 where: short stacking energy: -501.622 Base-Backbone interact. energy: 1.646 local terms energy: -474.348331 where: bonds (distance) C4'-P energy: -87.499 bonds (distance) P-C4' energy: -100.605 flat angles C4'-P-C4' energy: -102.508 flat angles P-C4'-P energy: -63.506 tors. eta vs tors. theta energy: -120.230 Dist. restrs. and SS energy: 17.523 (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: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1535.001277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.001277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.940591 (E_RNA) where: Base-Base interactions energy: -1124.859 where: short stacking energy: -460.651 Base-Backbone interact. energy: 0.046 local terms energy: -418.127166 where: bonds (distance) C4'-P energy: -77.840 bonds (distance) P-C4' energy: -88.105 flat angles C4'-P-C4' energy: -84.299 flat angles P-C4'-P energy: -45.899 tors. eta vs tors. theta energy: -121.984 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1431.184582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.184582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.215371 (E_RNA) where: Base-Base interactions energy: -990.919 where: short stacking energy: -397.296 Base-Backbone interact. energy: -1.337 local terms energy: -458.959003 where: bonds (distance) C4'-P energy: -96.463 bonds (distance) P-C4' energy: -87.261 flat angles C4'-P-C4' energy: -112.361 flat angles P-C4'-P energy: -78.119 tors. eta vs tors. theta energy: -84.756 Dist. restrs. and SS energy: 20.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2104.576175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.576175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.284362 (E_RNA) where: Base-Base interactions energy: -1540.481 where: short stacking energy: -616.046 Base-Backbone interact. energy: -1.554 local terms energy: -566.249658 where: bonds (distance) C4'-P energy: -103.809 bonds (distance) P-C4' energy: -94.297 flat angles C4'-P-C4' energy: -127.431 flat angles P-C4'-P energy: -83.860 tors. eta vs tors. theta energy: -156.854 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2161.054376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.054376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.530367 (E_RNA) where: Base-Base interactions energy: -1539.326 where: short stacking energy: -658.365 Base-Backbone interact. energy: -3.496 local terms energy: -624.708121 where: bonds (distance) C4'-P energy: -114.153 bonds (distance) P-C4' energy: -119.714 flat angles C4'-P-C4' energy: -118.884 flat angles P-C4'-P energy: -98.371 tors. eta vs tors. theta energy: -173.587 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1999.211821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.211821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.866295 (E_RNA) where: Base-Base interactions energy: -1441.907 where: short stacking energy: -594.753 Base-Backbone interact. energy: -0.480 local terms energy: -569.478836 where: bonds (distance) C4'-P energy: -109.847 bonds (distance) P-C4' energy: -91.466 flat angles C4'-P-C4' energy: -128.370 flat angles P-C4'-P energy: -83.881 tors. eta vs tors. theta energy: -155.915 Dist. restrs. and SS energy: 12.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1951.242419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.242419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.832078 (E_RNA) where: Base-Base interactions energy: -1391.339 where: short stacking energy: -589.480 Base-Backbone interact. energy: -2.626 local terms energy: -565.867371 where: bonds (distance) C4'-P energy: -104.869 bonds (distance) P-C4' energy: -96.200 flat angles C4'-P-C4' energy: -125.501 flat angles P-C4'-P energy: -82.958 tors. eta vs tors. theta energy: -156.339 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: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1891.537601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.537601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.783045 (E_RNA) where: Base-Base interactions energy: -1350.942 where: short stacking energy: -564.135 Base-Backbone interact. energy: -3.194 local terms energy: -541.647439 where: bonds (distance) C4'-P energy: -86.295 bonds (distance) P-C4' energy: -108.953 flat angles C4'-P-C4' energy: -111.729 flat angles P-C4'-P energy: -90.214 tors. eta vs tors. theta energy: -144.457 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1805.316331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.316331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.365026 (E_RNA) where: Base-Base interactions energy: -1272.135 where: short stacking energy: -529.562 Base-Backbone interact. energy: -1.242 local terms energy: -541.988095 where: bonds (distance) C4'-P energy: -95.069 bonds (distance) P-C4' energy: -112.039 flat angles C4'-P-C4' energy: -105.761 flat angles P-C4'-P energy: -85.054 tors. eta vs tors. theta energy: -144.065 Dist. restrs. and SS energy: 10.049 (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: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1710.808836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.808836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.141168 (E_RNA) where: Base-Base interactions energy: -1228.147 where: short stacking energy: -509.565 Base-Backbone interact. energy: 0.439 local terms energy: -492.432962 where: bonds (distance) C4'-P energy: -84.845 bonds (distance) P-C4' energy: -92.059 flat angles C4'-P-C4' energy: -125.207 flat angles P-C4'-P energy: -58.982 tors. eta vs tors. theta energy: -131.341 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1626.117270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.117270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.455724 (E_RNA) where: Base-Base interactions energy: -1161.995 where: short stacking energy: -459.873 Base-Backbone interact. energy: -1.577 local terms energy: -469.884475 where: bonds (distance) C4'-P energy: -91.506 bonds (distance) P-C4' energy: -76.767 flat angles C4'-P-C4' energy: -107.440 flat angles P-C4'-P energy: -61.543 tors. eta vs tors. theta energy: -132.629 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1597.512596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.512596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.857296 (E_RNA) where: Base-Base interactions energy: -1155.657 where: short stacking energy: -508.905 Base-Backbone interact. energy: -1.169 local terms energy: -448.031335 where: bonds (distance) C4'-P energy: -78.210 bonds (distance) P-C4' energy: -76.446 flat angles C4'-P-C4' energy: -101.190 flat angles P-C4'-P energy: -62.623 tors. eta vs tors. theta energy: -129.562 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1417.150850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.150850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.981579 (E_RNA) where: Base-Base interactions energy: -1017.443 where: short stacking energy: -432.132 Base-Backbone interact. energy: 1.608 local terms energy: -417.146466 where: bonds (distance) C4'-P energy: -74.593 bonds (distance) P-C4' energy: -86.405 flat angles C4'-P-C4' energy: -109.767 flat angles P-C4'-P energy: -50.036 tors. eta vs tors. theta energy: -96.346 Dist. restrs. and SS energy: 15.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2157.746757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.746757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.662418 (E_RNA) where: Base-Base interactions energy: -1540.700 where: short stacking energy: -655.923 Base-Backbone interact. energy: -2.200 local terms energy: -620.762979 where: bonds (distance) C4'-P energy: -105.255 bonds (distance) P-C4' energy: -118.059 flat angles C4'-P-C4' energy: -133.121 flat angles P-C4'-P energy: -87.662 tors. eta vs tors. theta energy: -176.666 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2046.571433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.571433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.538395 (E_RNA) where: Base-Base interactions energy: -1459.025 where: short stacking energy: -592.162 Base-Backbone interact. energy: -1.361 local terms energy: -591.152707 where: bonds (distance) C4'-P energy: -105.390 bonds (distance) P-C4' energy: -122.341 flat angles C4'-P-C4' energy: -130.531 flat angles P-C4'-P energy: -79.939 tors. eta vs tors. theta energy: -152.951 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1978.345371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.345371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.474290 (E_RNA) where: Base-Base interactions energy: -1426.243 where: short stacking energy: -586.374 Base-Backbone interact. energy: 0.269 local terms energy: -563.500444 where: bonds (distance) C4'-P energy: -108.519 bonds (distance) P-C4' energy: -95.564 flat angles C4'-P-C4' energy: -123.351 flat angles P-C4'-P energy: -79.194 tors. eta vs tors. theta energy: -156.872 Dist. restrs. and SS energy: 11.129 (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: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1939.710898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.710898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.726197 (E_RNA) where: Base-Base interactions energy: -1414.386 where: short stacking energy: -585.939 Base-Backbone interact. energy: -1.137 local terms energy: -530.204144 where: bonds (distance) C4'-P energy: -101.021 bonds (distance) P-C4' energy: -88.739 flat angles C4'-P-C4' energy: -119.730 flat angles P-C4'-P energy: -68.944 tors. eta vs tors. theta energy: -151.770 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1883.491452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.491452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.076415 (E_RNA) where: Base-Base interactions energy: -1387.637 where: short stacking energy: -584.211 Base-Backbone interact. energy: -1.143 local terms energy: -496.296521 where: bonds (distance) C4'-P energy: -82.069 bonds (distance) P-C4' energy: -88.903 flat angles C4'-P-C4' energy: -111.629 flat angles P-C4'-P energy: -66.690 tors. eta vs tors. theta energy: -147.006 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1808.509146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.509146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.387887 (E_RNA) where: Base-Base interactions energy: -1304.386 where: short stacking energy: -544.055 Base-Backbone interact. energy: 0.031 local terms energy: -513.032680 where: bonds (distance) C4'-P energy: -83.959 bonds (distance) P-C4' energy: -101.866 flat angles C4'-P-C4' energy: -113.897 flat angles P-C4'-P energy: -75.091 tors. eta vs tors. theta energy: -138.219 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: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1721.902695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.902695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.839442 (E_RNA) where: Base-Base interactions energy: -1243.824 where: short stacking energy: -526.247 Base-Backbone interact. energy: 0.963 local terms energy: -484.979161 where: bonds (distance) C4'-P energy: -95.454 bonds (distance) P-C4' energy: -97.404 flat angles C4'-P-C4' energy: -88.544 flat angles P-C4'-P energy: -75.897 tors. eta vs tors. theta energy: -127.680 Dist. restrs. and SS energy: 5.937 (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: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1672.075864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.075864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.989515 (E_RNA) where: Base-Base interactions energy: -1200.480 where: short stacking energy: -507.053 Base-Backbone interact. energy: 0.491 local terms energy: -480.000718 where: bonds (distance) C4'-P energy: -79.845 bonds (distance) P-C4' energy: -100.240 flat angles C4'-P-C4' energy: -113.405 flat angles P-C4'-P energy: -59.535 tors. eta vs tors. theta energy: -126.976 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1543.037750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.037750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.968286 (E_RNA) where: Base-Base interactions energy: -1088.520 where: short stacking energy: -449.344 Base-Backbone interact. energy: 0.824 local terms energy: -463.271593 where: bonds (distance) C4'-P energy: -76.523 bonds (distance) P-C4' energy: -89.696 flat angles C4'-P-C4' energy: -110.689 flat angles P-C4'-P energy: -79.363 tors. eta vs tors. theta energy: -107.001 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1414.230947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.230947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.168749 (E_RNA) where: Base-Base interactions energy: -1002.238 where: short stacking energy: -427.970 Base-Backbone interact. energy: -3.441 local terms energy: -423.489423 where: bonds (distance) C4'-P energy: -72.897 bonds (distance) P-C4' energy: -92.363 flat angles C4'-P-C4' energy: -101.368 flat angles P-C4'-P energy: -63.964 tors. eta vs tors. theta energy: -92.898 Dist. restrs. and SS energy: 14.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2153.767218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.767218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.589440 (E_RNA) where: Base-Base interactions energy: -1556.817 where: short stacking energy: -646.485 Base-Backbone interact. energy: -1.747 local terms energy: -599.026072 where: bonds (distance) C4'-P energy: -108.341 bonds (distance) P-C4' energy: -101.063 flat angles C4'-P-C4' energy: -128.010 flat angles P-C4'-P energy: -92.154 tors. eta vs tors. theta energy: -169.459 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: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2016.453486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.453486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.109075 (E_RNA) where: Base-Base interactions energy: -1431.219 where: short stacking energy: -620.329 Base-Backbone interact. energy: -2.269 local terms energy: -591.621007 where: bonds (distance) C4'-P energy: -98.280 bonds (distance) P-C4' energy: -112.259 flat angles C4'-P-C4' energy: -127.976 flat angles P-C4'-P energy: -89.154 tors. eta vs tors. theta energy: -163.953 Dist. restrs. and SS energy: 8.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1996.891935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.891935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.839134 (E_RNA) where: Base-Base interactions energy: -1434.098 where: short stacking energy: -595.126 Base-Backbone interact. energy: 1.798 local terms energy: -567.539558 where: bonds (distance) C4'-P energy: -102.270 bonds (distance) P-C4' energy: -117.645 flat angles C4'-P-C4' energy: -123.278 flat angles P-C4'-P energy: -78.972 tors. eta vs tors. theta energy: -145.375 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: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1930.639183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.639183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.018128 (E_RNA) where: Base-Base interactions energy: -1371.150 where: short stacking energy: -582.281 Base-Backbone interact. energy: -1.611 local terms energy: -564.257322 where: bonds (distance) C4'-P energy: -108.913 bonds (distance) P-C4' energy: -100.063 flat angles C4'-P-C4' energy: -116.522 flat angles P-C4'-P energy: -80.286 tors. eta vs tors. theta energy: -158.474 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1902.498449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.498449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.211275 (E_RNA) where: Base-Base interactions energy: -1380.218 where: short stacking energy: -561.671 Base-Backbone interact. energy: -4.753 local terms energy: -519.240696 where: bonds (distance) C4'-P energy: -92.331 bonds (distance) P-C4' energy: -99.316 flat angles C4'-P-C4' energy: -114.217 flat angles P-C4'-P energy: -73.725 tors. eta vs tors. theta energy: -139.652 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1809.352540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.352540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.407304 (E_RNA) where: Base-Base interactions energy: -1311.106 where: short stacking energy: -544.929 Base-Backbone interact. energy: -0.301 local terms energy: -510.000968 where: bonds (distance) C4'-P energy: -97.187 bonds (distance) P-C4' energy: -82.263 flat angles C4'-P-C4' energy: -111.780 flat angles P-C4'-P energy: -86.214 tors. eta vs tors. theta energy: -132.557 Dist. restrs. and SS energy: 12.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1718.831956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.831956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.896041 (E_RNA) where: Base-Base interactions energy: -1235.871 where: short stacking energy: -496.729 Base-Backbone interact. energy: 3.334 local terms energy: -490.358850 where: bonds (distance) C4'-P energy: -95.328 bonds (distance) P-C4' energy: -100.816 flat angles C4'-P-C4' energy: -115.148 flat angles P-C4'-P energy: -56.323 tors. eta vs tors. theta energy: -122.744 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1650.985342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.985342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.958921 (E_RNA) where: Base-Base interactions energy: -1187.312 where: short stacking energy: -483.688 Base-Backbone interact. energy: 1.398 local terms energy: -472.044060 where: bonds (distance) C4'-P energy: -95.463 bonds (distance) P-C4' energy: -90.622 flat angles C4'-P-C4' energy: -99.200 flat angles P-C4'-P energy: -68.533 tors. eta vs tors. theta energy: -118.226 Dist. restrs. and SS energy: 6.974 (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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1565.175081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.175081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.924215 (E_RNA) where: Base-Base interactions energy: -1099.313 where: short stacking energy: -430.913 Base-Backbone interact. energy: -0.226 local terms energy: -472.385041 where: bonds (distance) C4'-P energy: -88.223 bonds (distance) P-C4' energy: -105.417 flat angles C4'-P-C4' energy: -108.274 flat angles P-C4'-P energy: -70.363 tors. eta vs tors. theta energy: -100.108 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1456.069269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.069269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.321051 (E_RNA) where: Base-Base interactions energy: -1042.184 where: short stacking energy: -426.401 Base-Backbone interact. energy: 1.457 local terms energy: -430.594458 where: bonds (distance) C4'-P energy: -94.098 bonds (distance) P-C4' energy: -82.052 flat angles C4'-P-C4' energy: -89.834 flat angles P-C4'-P energy: -57.566 tors. eta vs tors. theta energy: -107.044 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: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2147.669735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.669735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.880085 (E_RNA) where: Base-Base interactions energy: -1535.084 where: short stacking energy: -649.125 Base-Backbone interact. energy: -2.099 local terms energy: -615.697265 where: bonds (distance) C4'-P energy: -117.479 bonds (distance) P-C4' energy: -112.150 flat angles C4'-P-C4' energy: -129.536 flat angles P-C4'-P energy: -82.558 tors. eta vs tors. theta energy: -173.974 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2033.505734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.505734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.170386 (E_RNA) where: Base-Base interactions energy: -1441.801 where: short stacking energy: -621.561 Base-Backbone interact. energy: -1.560 local terms energy: -601.810196 where: bonds (distance) C4'-P energy: -116.508 bonds (distance) P-C4' energy: -115.816 flat angles C4'-P-C4' energy: -126.160 flat angles P-C4'-P energy: -80.405 tors. eta vs tors. theta energy: -162.921 Dist. restrs. and SS energy: 11.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2005.283694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.283694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.189043 (E_RNA) where: Base-Base interactions energy: -1445.022 where: short stacking energy: -597.262 Base-Backbone interact. energy: -2.247 local terms energy: -566.919942 where: bonds (distance) C4'-P energy: -93.562 bonds (distance) P-C4' energy: -112.887 flat angles C4'-P-C4' energy: -112.151 flat angles P-C4'-P energy: -91.926 tors. eta vs tors. theta energy: -156.395 Dist. restrs. and SS energy: 8.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1955.140005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.140005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.888884 (E_RNA) where: Base-Base interactions energy: -1415.161 where: short stacking energy: -583.402 Base-Backbone interact. energy: -0.906 local terms energy: -544.822086 where: bonds (distance) C4'-P energy: -91.217 bonds (distance) P-C4' energy: -100.709 flat angles C4'-P-C4' energy: -111.352 flat angles P-C4'-P energy: -81.110 tors. eta vs tors. theta energy: -160.434 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1931.271085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.271085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.664578 (E_RNA) where: Base-Base interactions energy: -1384.056 where: short stacking energy: -569.309 Base-Backbone interact. energy: 9.055 local terms energy: -557.663622 where: bonds (distance) C4'-P energy: -97.504 bonds (distance) P-C4' energy: -110.551 flat angles C4'-P-C4' energy: -115.104 flat angles P-C4'-P energy: -83.572 tors. eta vs tors. theta energy: -150.932 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1775.705538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.705538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.471015 (E_RNA) where: Base-Base interactions energy: -1267.568 where: short stacking energy: -530.115 Base-Backbone interact. energy: 2.142 local terms energy: -519.044675 where: bonds (distance) C4'-P energy: -105.133 bonds (distance) P-C4' energy: -110.035 flat angles C4'-P-C4' energy: -107.056 flat angles P-C4'-P energy: -68.074 tors. eta vs tors. theta energy: -128.746 Dist. restrs. and SS energy: 8.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1678.119441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.119441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.231436 (E_RNA) where: Base-Base interactions energy: -1189.375 where: short stacking energy: -510.264 Base-Backbone interact. energy: -3.034 local terms energy: -492.821603 where: bonds (distance) C4'-P energy: -88.680 bonds (distance) P-C4' energy: -102.878 flat angles C4'-P-C4' energy: -103.849 flat angles P-C4'-P energy: -67.132 tors. eta vs tors. theta energy: -130.283 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1636.642823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.642823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.752468 (E_RNA) where: Base-Base interactions energy: -1186.833 where: short stacking energy: -486.912 Base-Backbone interact. energy: -1.484 local terms energy: -450.435052 where: bonds (distance) C4'-P energy: -87.625 bonds (distance) P-C4' energy: -75.726 flat angles C4'-P-C4' energy: -116.890 flat angles P-C4'-P energy: -68.940 tors. eta vs tors. theta energy: -101.254 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1540.924563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.924563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.883126 (E_RNA) where: Base-Base interactions energy: -1100.350 where: short stacking energy: -456.772 Base-Backbone interact. energy: 2.433 local terms energy: -452.966335 where: bonds (distance) C4'-P energy: -91.006 bonds (distance) P-C4' energy: -89.029 flat angles C4'-P-C4' energy: -94.573 flat angles P-C4'-P energy: -64.629 tors. eta vs tors. theta energy: -113.731 Dist. restrs. and SS energy: 9.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1413.375468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.375468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.956384 (E_RNA) where: Base-Base interactions energy: -998.632 where: short stacking energy: -441.012 Base-Backbone interact. energy: -2.647 local terms energy: -428.676444 where: bonds (distance) C4'-P energy: -58.666 bonds (distance) P-C4' energy: -84.488 flat angles C4'-P-C4' energy: -108.916 flat angles P-C4'-P energy: -71.207 tors. eta vs tors. theta energy: -105.401 Dist. restrs. and SS energy: 16.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2185.505456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.505456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.035732 (E_RNA) where: Base-Base interactions energy: -1568.161 where: short stacking energy: -640.196 Base-Backbone interact. energy: 0.074 local terms energy: -623.948747 where: bonds (distance) C4'-P energy: -105.193 bonds (distance) P-C4' energy: -120.637 flat angles C4'-P-C4' energy: -128.422 flat angles P-C4'-P energy: -93.053 tors. eta vs tors. theta energy: -176.644 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2028.900419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.900419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.108425 (E_RNA) where: Base-Base interactions energy: -1458.222 where: short stacking energy: -628.868 Base-Backbone interact. energy: -0.974 local terms energy: -587.912237 where: bonds (distance) C4'-P energy: -98.231 bonds (distance) P-C4' energy: -107.374 flat angles C4'-P-C4' energy: -130.868 flat angles P-C4'-P energy: -85.927 tors. eta vs tors. theta energy: -165.513 Dist. restrs. and SS energy: 18.208 (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: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1988.068827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.068827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.602192 (E_RNA) where: Base-Base interactions energy: -1412.373 where: short stacking energy: -604.484 Base-Backbone interact. energy: -5.367 local terms energy: -573.862436 where: bonds (distance) C4'-P energy: -102.048 bonds (distance) P-C4' energy: -104.240 flat angles C4'-P-C4' energy: -123.528 flat angles P-C4'-P energy: -83.980 tors. eta vs tors. theta energy: -160.067 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1945.573124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.573124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.920333 (E_RNA) where: Base-Base interactions energy: -1383.532 where: short stacking energy: -605.652 Base-Backbone interact. energy: -1.172 local terms energy: -569.216303 where: bonds (distance) C4'-P energy: -104.372 bonds (distance) P-C4' energy: -106.066 flat angles C4'-P-C4' energy: -122.801 flat angles P-C4'-P energy: -72.406 tors. eta vs tors. theta energy: -163.570 Dist. restrs. and SS energy: 8.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1896.973336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.973336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.053135 (E_RNA) where: Base-Base interactions energy: -1354.521 where: short stacking energy: -568.694 Base-Backbone interact. energy: -0.579 local terms energy: -543.953785 where: bonds (distance) C4'-P energy: -100.861 bonds (distance) P-C4' energy: -102.899 flat angles C4'-P-C4' energy: -112.713 flat angles P-C4'-P energy: -86.710 tors. eta vs tors. theta energy: -140.771 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1814.795498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.795498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.048994 (E_RNA) where: Base-Base interactions energy: -1302.863 where: short stacking energy: -550.401 Base-Backbone interact. energy: -2.952 local terms energy: -516.233778 where: bonds (distance) C4'-P energy: -94.802 bonds (distance) P-C4' energy: -100.138 flat angles C4'-P-C4' energy: -115.239 flat angles P-C4'-P energy: -68.593 tors. eta vs tors. theta energy: -137.462 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1715.562495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.562495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.524992 (E_RNA) where: Base-Base interactions energy: -1228.187 where: short stacking energy: -513.858 Base-Backbone interact. energy: -0.518 local terms energy: -495.819436 where: bonds (distance) C4'-P energy: -94.298 bonds (distance) P-C4' energy: -90.135 flat angles C4'-P-C4' energy: -106.630 flat angles P-C4'-P energy: -72.616 tors. eta vs tors. theta energy: -132.140 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: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1641.895140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.895140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.194299 (E_RNA) where: Base-Base interactions energy: -1204.683 where: short stacking energy: -481.393 Base-Backbone interact. energy: -3.568 local terms energy: -446.943209 where: bonds (distance) C4'-P energy: -74.830 bonds (distance) P-C4' energy: -87.667 flat angles C4'-P-C4' energy: -115.452 flat angles P-C4'-P energy: -58.077 tors. eta vs tors. theta energy: -110.917 Dist. restrs. and SS energy: 13.299 (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: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1576.680089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.680089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.295621 (E_RNA) where: Base-Base interactions energy: -1114.323 where: short stacking energy: -469.721 Base-Backbone interact. energy: -1.189 local terms energy: -474.783455 where: bonds (distance) C4'-P energy: -87.002 bonds (distance) P-C4' energy: -99.731 flat angles C4'-P-C4' energy: -103.273 flat angles P-C4'-P energy: -62.583 tors. eta vs tors. theta energy: -122.195 Dist. restrs. and SS energy: 13.616 (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: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1408.371073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.371073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.919744 (E_RNA) where: Base-Base interactions energy: -989.337 where: short stacking energy: -398.345 Base-Backbone interact. energy: -1.155 local terms energy: -438.428234 where: bonds (distance) C4'-P energy: -92.847 bonds (distance) P-C4' energy: -89.950 flat angles C4'-P-C4' energy: -90.348 flat angles P-C4'-P energy: -62.097 tors. eta vs tors. theta energy: -103.186 Dist. restrs. and SS energy: 20.549 (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: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2166.449687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.449687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.651258 (E_RNA) where: Base-Base interactions energy: -1541.505 where: short stacking energy: -658.114 Base-Backbone interact. energy: -1.429 local terms energy: -627.717488 where: bonds (distance) C4'-P energy: -107.087 bonds (distance) P-C4' energy: -117.794 flat angles C4'-P-C4' energy: -137.909 flat angles P-C4'-P energy: -92.390 tors. eta vs tors. theta energy: -172.537 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1995.894243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.894243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.874711 (E_RNA) where: Base-Base interactions energy: -1420.903 where: short stacking energy: -611.585 Base-Backbone interact. energy: -2.776 local terms energy: -583.195617 where: bonds (distance) C4'-P energy: -106.795 bonds (distance) P-C4' energy: -107.967 flat angles C4'-P-C4' energy: -130.434 flat angles P-C4'-P energy: -72.972 tors. eta vs tors. theta energy: -165.028 Dist. restrs. and SS energy: 10.980 (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: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2009.256915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.256915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.495288 (E_RNA) where: Base-Base interactions energy: -1435.634 where: short stacking energy: -613.727 Base-Backbone interact. energy: -0.616 local terms energy: -576.245007 where: bonds (distance) C4'-P energy: -111.685 bonds (distance) P-C4' energy: -106.254 flat angles C4'-P-C4' energy: -126.703 flat angles P-C4'-P energy: -71.037 tors. eta vs tors. theta energy: -160.567 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1905.993355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.993355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.672055 (E_RNA) where: Base-Base interactions energy: -1379.329 where: short stacking energy: -588.244 Base-Backbone interact. energy: -3.471 local terms energy: -531.871353 where: bonds (distance) C4'-P energy: -93.236 bonds (distance) P-C4' energy: -103.199 flat angles C4'-P-C4' energy: -125.187 flat angles P-C4'-P energy: -63.649 tors. eta vs tors. theta energy: -146.601 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: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1908.606286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.606286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.098611 (E_RNA) where: Base-Base interactions energy: -1363.375 where: short stacking energy: -582.054 Base-Backbone interact. energy: -2.614 local terms energy: -544.109471 where: bonds (distance) C4'-P energy: -115.953 bonds (distance) P-C4' energy: -101.509 flat angles C4'-P-C4' energy: -119.686 flat angles P-C4'-P energy: -65.435 tors. eta vs tors. theta energy: -141.527 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1813.802931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.802931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.288402 (E_RNA) where: Base-Base interactions energy: -1302.930 where: short stacking energy: -545.632 Base-Backbone interact. energy: 0.742 local terms energy: -521.100163 where: bonds (distance) C4'-P energy: -113.650 bonds (distance) P-C4' energy: -95.724 flat angles C4'-P-C4' energy: -112.054 flat angles P-C4'-P energy: -75.389 tors. eta vs tors. theta energy: -124.283 Dist. restrs. and SS energy: 9.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1750.763540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.763540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.788532 (E_RNA) where: Base-Base interactions energy: -1284.436 where: short stacking energy: -538.181 Base-Backbone interact. energy: 6.092 local terms energy: -480.444220 where: bonds (distance) C4'-P energy: -83.584 bonds (distance) P-C4' energy: -88.454 flat angles C4'-P-C4' energy: -109.659 flat angles P-C4'-P energy: -65.039 tors. eta vs tors. theta energy: -133.708 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: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1632.319200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.319200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.613713 (E_RNA) where: Base-Base interactions energy: -1157.305 where: short stacking energy: -476.393 Base-Backbone interact. energy: 0.610 local terms energy: -485.918324 where: bonds (distance) C4'-P energy: -93.970 bonds (distance) P-C4' energy: -98.072 flat angles C4'-P-C4' energy: -114.501 flat angles P-C4'-P energy: -58.161 tors. eta vs tors. theta energy: -121.213 Dist. restrs. and SS energy: 10.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1544.176147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.176147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.553500 (E_RNA) where: Base-Base interactions energy: -1086.203 where: short stacking energy: -457.922 Base-Backbone interact. energy: -1.989 local terms energy: -466.361818 where: bonds (distance) C4'-P energy: -86.656 bonds (distance) P-C4' energy: -107.623 flat angles C4'-P-C4' energy: -105.970 flat angles P-C4'-P energy: -57.797 tors. eta vs tors. theta energy: -108.316 Dist. restrs. and SS energy: 10.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1461.092324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.092324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.956642 (E_RNA) where: Base-Base interactions energy: -1034.468 where: short stacking energy: -459.237 Base-Backbone interact. energy: -0.042 local terms energy: -443.446473 where: bonds (distance) C4'-P energy: -86.495 bonds (distance) P-C4' energy: -80.908 flat angles C4'-P-C4' energy: -108.247 flat angles P-C4'-P energy: -59.858 tors. eta vs tors. theta energy: -107.938 Dist. restrs. and SS energy: 16.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2158.900837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.900837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.672680 (E_RNA) where: Base-Base interactions energy: -1542.407 where: short stacking energy: -653.102 Base-Backbone interact. energy: -0.710 local terms energy: -618.556499 where: bonds (distance) C4'-P energy: -113.247 bonds (distance) P-C4' energy: -117.946 flat angles C4'-P-C4' energy: -128.018 flat angles P-C4'-P energy: -85.696 tors. eta vs tors. theta energy: -173.649 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2004.933814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.933814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.795835 (E_RNA) where: Base-Base interactions energy: -1441.171 where: short stacking energy: -610.289 Base-Backbone interact. energy: -1.939 local terms energy: -569.685499 where: bonds (distance) C4'-P energy: -94.409 bonds (distance) P-C4' energy: -102.852 flat angles C4'-P-C4' energy: -117.293 flat angles P-C4'-P energy: -99.717 tors. eta vs tors. theta energy: -155.414 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: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2014.778006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.778006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.803016 (E_RNA) where: Base-Base interactions energy: -1435.519 where: short stacking energy: -598.759 Base-Backbone interact. energy: -0.863 local terms energy: -582.420980 where: bonds (distance) C4'-P energy: -95.014 bonds (distance) P-C4' energy: -105.898 flat angles C4'-P-C4' energy: -125.645 flat angles P-C4'-P energy: -88.117 tors. eta vs tors. theta energy: -167.747 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1947.230490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.230490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.177457 (E_RNA) where: Base-Base interactions energy: -1405.350 where: short stacking energy: -588.539 Base-Backbone interact. energy: -3.402 local terms energy: -539.426050 where: bonds (distance) C4'-P energy: -100.148 bonds (distance) P-C4' energy: -94.688 flat angles C4'-P-C4' energy: -113.444 flat angles P-C4'-P energy: -77.337 tors. eta vs tors. theta energy: -153.808 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: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1864.735095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.735095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.333263 (E_RNA) where: Base-Base interactions energy: -1323.549 where: short stacking energy: -549.476 Base-Backbone interact. energy: -0.106 local terms energy: -547.677903 where: bonds (distance) C4'-P energy: -94.635 bonds (distance) P-C4' energy: -108.038 flat angles C4'-P-C4' energy: -119.396 flat angles P-C4'-P energy: -76.354 tors. eta vs tors. theta energy: -149.255 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1818.519557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.519557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.306941 (E_RNA) where: Base-Base interactions energy: -1291.611 where: short stacking energy: -546.630 Base-Backbone interact. energy: -1.449 local terms energy: -535.247100 where: bonds (distance) C4'-P energy: -104.985 bonds (distance) P-C4' energy: -116.689 flat angles C4'-P-C4' energy: -118.493 flat angles P-C4'-P energy: -65.168 tors. eta vs tors. theta energy: -129.912 Dist. restrs. and SS energy: 9.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1776.686705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.686705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.828346 (E_RNA) where: Base-Base interactions energy: -1307.880 where: short stacking energy: -544.523 Base-Backbone interact. energy: -0.901 local terms energy: -475.048168 where: bonds (distance) C4'-P energy: -93.649 bonds (distance) P-C4' energy: -91.682 flat angles C4'-P-C4' energy: -94.428 flat angles P-C4'-P energy: -68.538 tors. eta vs tors. theta energy: -126.752 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: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1642.275725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.275725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.361430 (E_RNA) where: Base-Base interactions energy: -1184.275 where: short stacking energy: -481.145 Base-Backbone interact. energy: 5.607 local terms energy: -470.694235 where: bonds (distance) C4'-P energy: -88.221 bonds (distance) P-C4' energy: -85.134 flat angles C4'-P-C4' energy: -105.787 flat angles P-C4'-P energy: -68.625 tors. eta vs tors. theta energy: -122.927 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: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1556.865963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.865963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.729498 (E_RNA) where: Base-Base interactions energy: -1116.480 where: short stacking energy: -484.248 Base-Backbone interact. energy: -1.823 local terms energy: -452.426638 where: bonds (distance) C4'-P energy: -78.183 bonds (distance) P-C4' energy: -90.503 flat angles C4'-P-C4' energy: -100.479 flat angles P-C4'-P energy: -66.112 tors. eta vs tors. theta energy: -117.149 Dist. restrs. and SS energy: 13.864 (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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1426.729366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.729366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.297627 (E_RNA) where: Base-Base interactions energy: -1037.174 where: short stacking energy: -412.719 Base-Backbone interact. energy: -6.394 local terms energy: -400.729873 where: bonds (distance) C4'-P energy: -65.921 bonds (distance) P-C4' energy: -81.447 flat angles C4'-P-C4' energy: -94.301 flat angles P-C4'-P energy: -61.755 tors. eta vs tors. theta energy: -97.306 Dist. restrs. and SS energy: 17.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2166.367104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.367104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.887988 (E_RNA) where: Base-Base interactions energy: -1571.841 where: short stacking energy: -670.072 Base-Backbone interact. energy: -1.498 local terms energy: -597.548412 where: bonds (distance) C4'-P energy: -91.398 bonds (distance) P-C4' energy: -118.887 flat angles C4'-P-C4' energy: -129.272 flat angles P-C4'-P energy: -84.787 tors. eta vs tors. theta energy: -173.205 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2018.669781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.669781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.577252 (E_RNA) where: Base-Base interactions energy: -1430.027 where: short stacking energy: -599.970 Base-Backbone interact. energy: 5.881 local terms energy: -601.431751 where: bonds (distance) C4'-P energy: -114.124 bonds (distance) P-C4' energy: -109.472 flat angles C4'-P-C4' energy: -124.715 flat angles P-C4'-P energy: -92.095 tors. eta vs tors. theta energy: -161.027 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2022.690411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.690411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.777552 (E_RNA) where: Base-Base interactions energy: -1444.033 where: short stacking energy: -595.967 Base-Backbone interact. energy: -1.964 local terms energy: -581.781122 where: bonds (distance) C4'-P energy: -103.713 bonds (distance) P-C4' energy: -107.228 flat angles C4'-P-C4' energy: -114.535 flat angles P-C4'-P energy: -87.634 tors. eta vs tors. theta energy: -168.671 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1990.870139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.870139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.488167 (E_RNA) where: Base-Base interactions energy: -1438.986 where: short stacking energy: -592.992 Base-Backbone interact. energy: -1.970 local terms energy: -551.532141 where: bonds (distance) C4'-P energy: -99.761 bonds (distance) P-C4' energy: -95.403 flat angles C4'-P-C4' energy: -127.329 flat angles P-C4'-P energy: -73.336 tors. eta vs tors. theta energy: -155.704 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1863.679057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.679057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.449615 (E_RNA) where: Base-Base interactions energy: -1327.553 where: short stacking energy: -527.824 Base-Backbone interact. energy: -0.810 local terms energy: -545.086153 where: bonds (distance) C4'-P energy: -105.431 bonds (distance) P-C4' energy: -115.250 flat angles C4'-P-C4' energy: -119.842 flat angles P-C4'-P energy: -56.352 tors. eta vs tors. theta energy: -148.211 Dist. restrs. and SS energy: 9.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1813.926528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.926528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.248157 (E_RNA) where: Base-Base interactions energy: -1317.743 where: short stacking energy: -564.685 Base-Backbone interact. energy: -1.859 local terms energy: -504.646612 where: bonds (distance) C4'-P energy: -91.960 bonds (distance) P-C4' energy: -104.393 flat angles C4'-P-C4' energy: -113.107 flat angles P-C4'-P energy: -59.774 tors. eta vs tors. theta energy: -135.412 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: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1769.075548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.075548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.411625 (E_RNA) where: Base-Base interactions energy: -1271.215 where: short stacking energy: -526.484 Base-Backbone interact. energy: 4.801 local terms energy: -507.997158 where: bonds (distance) C4'-P energy: -75.880 bonds (distance) P-C4' energy: -98.668 flat angles C4'-P-C4' energy: -121.539 flat angles P-C4'-P energy: -71.741 tors. eta vs tors. theta energy: -140.168 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: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1561.955483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.955483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.216547 (E_RNA) where: Base-Base interactions energy: -1120.604 where: short stacking energy: -473.361 Base-Backbone interact. energy: -3.312 local terms energy: -447.300744 where: bonds (distance) C4'-P energy: -98.492 bonds (distance) P-C4' energy: -92.346 flat angles C4'-P-C4' energy: -84.181 flat angles P-C4'-P energy: -60.584 tors. eta vs tors. theta energy: -111.698 Dist. restrs. and SS energy: 9.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1540.437273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.437273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.453140 (E_RNA) where: Base-Base interactions energy: -1129.623 where: short stacking energy: -473.390 Base-Backbone interact. energy: -0.254 local terms energy: -425.575412 where: bonds (distance) C4'-P energy: -77.070 bonds (distance) P-C4' energy: -88.335 flat angles C4'-P-C4' energy: -97.290 flat angles P-C4'-P energy: -59.295 tors. eta vs tors. theta energy: -103.586 Dist. restrs. and SS energy: 15.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1421.447030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.447030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.118437 (E_RNA) where: Base-Base interactions energy: -1020.510 where: short stacking energy: -427.006 Base-Backbone interact. energy: -2.729 local terms energy: -416.879772 where: bonds (distance) C4'-P energy: -76.782 bonds (distance) P-C4' energy: -82.839 flat angles C4'-P-C4' energy: -95.973 flat angles P-C4'-P energy: -61.578 tors. eta vs tors. theta energy: -99.707 Dist. restrs. and SS energy: 18.671 (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: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2170.344786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.344786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.374811 (E_RNA) where: Base-Base interactions energy: -1550.728 where: short stacking energy: -662.818 Base-Backbone interact. energy: -3.132 local terms energy: -619.514834 where: bonds (distance) C4'-P energy: -111.856 bonds (distance) P-C4' energy: -117.301 flat angles C4'-P-C4' energy: -121.519 flat angles P-C4'-P energy: -85.205 tors. eta vs tors. theta energy: -183.634 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2038.091758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.091758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.539293 (E_RNA) where: Base-Base interactions energy: -1484.708 where: short stacking energy: -601.064 Base-Backbone interact. energy: -1.318 local terms energy: -558.513157 where: bonds (distance) C4'-P energy: -107.230 bonds (distance) P-C4' energy: -100.814 flat angles C4'-P-C4' energy: -120.543 flat angles P-C4'-P energy: -74.196 tors. eta vs tors. theta energy: -155.730 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: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1967.003942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.003942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.057153 (E_RNA) where: Base-Base interactions energy: -1416.433 where: short stacking energy: -569.406 Base-Backbone interact. energy: -0.234 local terms energy: -557.390790 where: bonds (distance) C4'-P energy: -106.155 bonds (distance) P-C4' energy: -110.789 flat angles C4'-P-C4' energy: -120.145 flat angles P-C4'-P energy: -67.132 tors. eta vs tors. theta energy: -153.170 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: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1987.220358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.220358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.154816 (E_RNA) where: Base-Base interactions energy: -1438.256 where: short stacking energy: -600.211 Base-Backbone interact. energy: -3.180 local terms energy: -547.718960 where: bonds (distance) C4'-P energy: -96.976 bonds (distance) P-C4' energy: -103.986 flat angles C4'-P-C4' energy: -116.468 flat angles P-C4'-P energy: -88.393 tors. eta vs tors. theta energy: -141.897 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1883.887613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.887613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.430558 (E_RNA) where: Base-Base interactions energy: -1359.235 where: short stacking energy: -569.563 Base-Backbone interact. energy: -0.612 local terms energy: -531.584041 where: bonds (distance) C4'-P energy: -106.539 bonds (distance) P-C4' energy: -98.385 flat angles C4'-P-C4' energy: -99.537 flat angles P-C4'-P energy: -76.691 tors. eta vs tors. theta energy: -150.432 Dist. restrs. and SS energy: 7.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1827.385886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.385886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.764706 (E_RNA) where: Base-Base interactions energy: -1334.119 where: short stacking energy: -540.499 Base-Backbone interact. energy: -0.118 local terms energy: -499.528345 where: bonds (distance) C4'-P energy: -87.353 bonds (distance) P-C4' energy: -88.413 flat angles C4'-P-C4' energy: -117.243 flat angles P-C4'-P energy: -71.036 tors. eta vs tors. theta energy: -135.483 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1752.353323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.353323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.007786 (E_RNA) where: Base-Base interactions energy: -1261.841 where: short stacking energy: -514.577 Base-Backbone interact. energy: -2.493 local terms energy: -493.674068 where: bonds (distance) C4'-P energy: -81.150 bonds (distance) P-C4' energy: -108.487 flat angles C4'-P-C4' energy: -109.334 flat angles P-C4'-P energy: -65.993 tors. eta vs tors. theta energy: -128.710 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: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1572.141363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.141363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.406304 (E_RNA) where: Base-Base interactions energy: -1139.295 where: short stacking energy: -456.478 Base-Backbone interact. energy: 4.432 local terms energy: -446.543608 where: bonds (distance) C4'-P energy: -88.180 bonds (distance) P-C4' energy: -88.519 flat angles C4'-P-C4' energy: -98.535 flat angles P-C4'-P energy: -64.086 tors. eta vs tors. theta energy: -107.224 Dist. restrs. and SS energy: 9.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1521.833008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.833008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.136572 (E_RNA) where: Base-Base interactions energy: -1117.611 where: short stacking energy: -453.038 Base-Backbone interact. energy: 3.445 local terms energy: -417.969899 where: bonds (distance) C4'-P energy: -82.903 bonds (distance) P-C4' energy: -96.641 flat angles C4'-P-C4' energy: -92.505 flat angles P-C4'-P energy: -52.024 tors. eta vs tors. theta energy: -93.897 Dist. restrs. and SS energy: 10.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1457.729538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.729538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.427340 (E_RNA) where: Base-Base interactions energy: -1014.827 where: short stacking energy: -412.641 Base-Backbone interact. energy: -0.633 local terms energy: -460.967411 where: bonds (distance) C4'-P energy: -93.617 bonds (distance) P-C4' energy: -113.704 flat angles C4'-P-C4' energy: -95.093 flat angles P-C4'-P energy: -70.326 tors. eta vs tors. theta energy: -88.226 Dist. restrs. and SS energy: 18.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2156.375823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.375823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.476420 (E_RNA) where: Base-Base interactions energy: -1557.353 where: short stacking energy: -637.135 Base-Backbone interact. energy: -2.501 local terms energy: -602.622813 where: bonds (distance) C4'-P energy: -102.985 bonds (distance) P-C4' energy: -106.463 flat angles C4'-P-C4' energy: -128.804 flat angles P-C4'-P energy: -94.065 tors. eta vs tors. theta energy: -170.305 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: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2040.967588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.967588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.936413 (E_RNA) where: Base-Base interactions energy: -1473.668 where: short stacking energy: -601.028 Base-Backbone interact. energy: 0.528 local terms energy: -570.795788 where: bonds (distance) C4'-P energy: -97.249 bonds (distance) P-C4' energy: -116.103 flat angles C4'-P-C4' energy: -125.714 flat angles P-C4'-P energy: -74.922 tors. eta vs tors. theta energy: -156.808 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: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2016.997026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.997026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.537504 (E_RNA) where: Base-Base interactions energy: -1453.676 where: short stacking energy: -616.796 Base-Backbone interact. energy: -3.224 local terms energy: -561.638136 where: bonds (distance) C4'-P energy: -104.237 bonds (distance) P-C4' energy: -106.124 flat angles C4'-P-C4' energy: -118.183 flat angles P-C4'-P energy: -80.486 tors. eta vs tors. theta energy: -152.608 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1899.383444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.383444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.412149 (E_RNA) where: Base-Base interactions energy: -1366.837 where: short stacking energy: -548.089 Base-Backbone interact. energy: -1.576 local terms energy: -536.999223 where: bonds (distance) C4'-P energy: -107.257 bonds (distance) P-C4' energy: -89.107 flat angles C4'-P-C4' energy: -118.348 flat angles P-C4'-P energy: -75.939 tors. eta vs tors. theta energy: -146.349 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1931.372006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.372006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.982085 (E_RNA) where: Base-Base interactions energy: -1409.459 where: short stacking energy: -571.499 Base-Backbone interact. energy: -2.692 local terms energy: -525.830414 where: bonds (distance) C4'-P energy: -93.746 bonds (distance) P-C4' energy: -89.800 flat angles C4'-P-C4' energy: -112.123 flat angles P-C4'-P energy: -80.281 tors. eta vs tors. theta energy: -149.880 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1829.955208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.955208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.286055 (E_RNA) where: Base-Base interactions energy: -1310.072 where: short stacking energy: -547.831 Base-Backbone interact. energy: -3.931 local terms energy: -522.282959 where: bonds (distance) C4'-P energy: -91.943 bonds (distance) P-C4' energy: -96.568 flat angles C4'-P-C4' energy: -110.507 flat angles P-C4'-P energy: -86.565 tors. eta vs tors. theta energy: -136.700 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1766.815523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.815523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.495230 (E_RNA) where: Base-Base interactions energy: -1288.770 where: short stacking energy: -527.269 Base-Backbone interact. energy: -1.496 local terms energy: -484.229306 where: bonds (distance) C4'-P energy: -81.831 bonds (distance) P-C4' energy: -101.038 flat angles C4'-P-C4' energy: -108.584 flat angles P-C4'-P energy: -60.492 tors. eta vs tors. theta energy: -132.284 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1633.065870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.065870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.276958 (E_RNA) where: Base-Base interactions energy: -1181.982 where: short stacking energy: -490.150 Base-Backbone interact. energy: -1.109 local terms energy: -465.186087 where: bonds (distance) C4'-P energy: -94.239 bonds (distance) P-C4' energy: -87.292 flat angles C4'-P-C4' energy: -94.397 flat angles P-C4'-P energy: -76.149 tors. eta vs tors. theta energy: -113.108 Dist. restrs. and SS energy: 15.211 (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: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1545.922990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.922990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.411997 (E_RNA) where: Base-Base interactions energy: -1111.402 where: short stacking energy: -466.697 Base-Backbone interact. energy: -0.094 local terms energy: -444.916044 where: bonds (distance) C4'-P energy: -86.649 bonds (distance) P-C4' energy: -89.505 flat angles C4'-P-C4' energy: -106.960 flat angles P-C4'-P energy: -59.849 tors. eta vs tors. theta energy: -101.954 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: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1427.316065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.316065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.977688 (E_RNA) where: Base-Base interactions energy: -1061.674 where: short stacking energy: -431.374 Base-Backbone interact. energy: -0.837 local terms energy: -380.466244 where: bonds (distance) C4'-P energy: -68.873 bonds (distance) P-C4' energy: -87.423 flat angles C4'-P-C4' energy: -81.179 flat angles P-C4'-P energy: -44.859 tors. eta vs tors. theta energy: -98.132 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: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2158.073053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.073053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.445619 (E_RNA) where: Base-Base interactions energy: -1561.576 where: short stacking energy: -642.751 Base-Backbone interact. energy: -1.940 local terms energy: -598.929574 where: bonds (distance) C4'-P energy: -109.807 bonds (distance) P-C4' energy: -119.360 flat angles C4'-P-C4' energy: -117.970 flat angles P-C4'-P energy: -78.074 tors. eta vs tors. theta energy: -173.719 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2029.241278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.241278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.484350 (E_RNA) where: Base-Base interactions energy: -1446.113 where: short stacking energy: -599.502 Base-Backbone interact. energy: -1.601 local terms energy: -586.771105 where: bonds (distance) C4'-P energy: -100.287 bonds (distance) P-C4' energy: -116.360 flat angles C4'-P-C4' energy: -130.548 flat angles P-C4'-P energy: -79.015 tors. eta vs tors. theta energy: -160.560 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2035.563412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.563412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.042320 (E_RNA) where: Base-Base interactions energy: -1470.589 where: short stacking energy: -599.598 Base-Backbone interact. energy: -1.332 local terms energy: -566.121032 where: bonds (distance) C4'-P energy: -108.106 bonds (distance) P-C4' energy: -95.360 flat angles C4'-P-C4' energy: -126.645 flat angles P-C4'-P energy: -67.921 tors. eta vs tors. theta energy: -168.090 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1913.818657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.818657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.839498 (E_RNA) where: Base-Base interactions energy: -1376.927 where: short stacking energy: -561.372 Base-Backbone interact. energy: -3.670 local terms energy: -543.242271 where: bonds (distance) C4'-P energy: -108.823 bonds (distance) P-C4' energy: -103.160 flat angles C4'-P-C4' energy: -107.388 flat angles P-C4'-P energy: -80.390 tors. eta vs tors. theta energy: -143.481 Dist. restrs. and SS energy: 10.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1868.829152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.829152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.352081 (E_RNA) where: Base-Base interactions energy: -1367.870 where: short stacking energy: -543.812 Base-Backbone interact. energy: -1.046 local terms energy: -514.435890 where: bonds (distance) C4'-P energy: -107.500 bonds (distance) P-C4' energy: -92.540 flat angles C4'-P-C4' energy: -112.787 flat angles P-C4'-P energy: -62.859 tors. eta vs tors. theta energy: -138.750 Dist. restrs. and SS energy: 14.523 (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: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1830.277922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.277922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.769681 (E_RNA) where: Base-Base interactions energy: -1312.407 where: short stacking energy: -561.385 Base-Backbone interact. energy: 1.245 local terms energy: -524.607995 where: bonds (distance) C4'-P energy: -92.079 bonds (distance) P-C4' energy: -102.935 flat angles C4'-P-C4' energy: -109.374 flat angles P-C4'-P energy: -81.439 tors. eta vs tors. theta energy: -138.781 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: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1783.258364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.258364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.836912 (E_RNA) where: Base-Base interactions energy: -1272.416 where: short stacking energy: -520.044 Base-Backbone interact. energy: -4.432 local terms energy: -512.988976 where: bonds (distance) C4'-P energy: -97.275 bonds (distance) P-C4' energy: -101.793 flat angles C4'-P-C4' energy: -104.596 flat angles P-C4'-P energy: -76.638 tors. eta vs tors. theta energy: -132.686 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: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1572.659398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.659398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.617488 (E_RNA) where: Base-Base interactions energy: -1114.441 where: short stacking energy: -469.046 Base-Backbone interact. energy: -0.525 local terms energy: -464.651428 where: bonds (distance) C4'-P energy: -83.851 bonds (distance) P-C4' energy: -86.518 flat angles C4'-P-C4' energy: -116.244 flat angles P-C4'-P energy: -61.928 tors. eta vs tors. theta energy: -116.110 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1616.260335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.260335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.059938 (E_RNA) where: Base-Base interactions energy: -1187.364 where: short stacking energy: -481.054 Base-Backbone interact. energy: -2.763 local terms energy: -436.932627 where: bonds (distance) C4'-P energy: -74.016 bonds (distance) P-C4' energy: -88.902 flat angles C4'-P-C4' energy: -93.347 flat angles P-C4'-P energy: -54.244 tors. eta vs tors. theta energy: -126.424 Dist. restrs. and SS energy: 10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1350.186937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.186937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.711189 (E_RNA) where: Base-Base interactions energy: -928.255 where: short stacking energy: -387.651 Base-Backbone interact. energy: -0.378 local terms energy: -436.078014 where: bonds (distance) C4'-P energy: -89.709 bonds (distance) P-C4' energy: -101.165 flat angles C4'-P-C4' energy: -93.155 flat angles P-C4'-P energy: -60.189 tors. eta vs tors. theta energy: -91.860 Dist. restrs. and SS energy: 14.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2156.817674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.817674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.273367 (E_RNA) where: Base-Base interactions energy: -1549.493 where: short stacking energy: -644.729 Base-Backbone interact. energy: -0.146 local terms energy: -615.634559 where: bonds (distance) C4'-P energy: -110.711 bonds (distance) P-C4' energy: -115.294 flat angles C4'-P-C4' energy: -123.075 flat angles P-C4'-P energy: -89.070 tors. eta vs tors. theta energy: -177.484 Dist. restrs. and SS energy: 8.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2037.378176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.378176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.526552 (E_RNA) where: Base-Base interactions energy: -1438.710 where: short stacking energy: -616.090 Base-Backbone interact. energy: -2.587 local terms energy: -600.229935 where: bonds (distance) C4'-P energy: -112.203 bonds (distance) P-C4' energy: -112.157 flat angles C4'-P-C4' energy: -129.463 flat angles P-C4'-P energy: -91.259 tors. eta vs tors. theta energy: -155.148 Dist. restrs. and SS energy: 4.148 (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: 106 Temperature: 1.000000 Total energy: -2059.989364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.989364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.007918 (E_RNA) where: Base-Base interactions energy: -1484.810 where: short stacking energy: -618.429 Base-Backbone interact. energy: -2.035 local terms energy: -575.162670 where: bonds (distance) C4'-P energy: -96.402 bonds (distance) P-C4' energy: -105.045 flat angles C4'-P-C4' energy: -125.813 flat angles P-C4'-P energy: -88.839 tors. eta vs tors. theta energy: -159.064 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1930.490544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.490544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.711829 (E_RNA) where: Base-Base interactions energy: -1400.129 where: short stacking energy: -578.510 Base-Backbone interact. energy: 1.571 local terms energy: -539.154325 where: bonds (distance) C4'-P energy: -119.536 bonds (distance) P-C4' energy: -105.584 flat angles C4'-P-C4' energy: -113.868 flat angles P-C4'-P energy: -65.590 tors. eta vs tors. theta energy: -134.576 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1889.550308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.550308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.837937 (E_RNA) where: Base-Base interactions energy: -1355.592 where: short stacking energy: -562.754 Base-Backbone interact. energy: 3.146 local terms energy: -544.392181 where: bonds (distance) C4'-P energy: -84.504 bonds (distance) P-C4' energy: -117.557 flat angles C4'-P-C4' energy: -115.139 flat angles P-C4'-P energy: -76.358 tors. eta vs tors. theta energy: -150.833 Dist. restrs. and SS energy: 7.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1844.167682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.167682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.571266 (E_RNA) where: Base-Base interactions energy: -1315.555 where: short stacking energy: -536.847 Base-Backbone interact. energy: -3.369 local terms energy: -531.647076 where: bonds (distance) C4'-P energy: -98.592 bonds (distance) P-C4' energy: -96.916 flat angles C4'-P-C4' energy: -120.078 flat angles P-C4'-P energy: -70.015 tors. eta vs tors. theta energy: -146.046 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: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1763.061214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.061214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.695088 (E_RNA) where: Base-Base interactions energy: -1283.824 where: short stacking energy: -516.924 Base-Backbone interact. energy: -0.074 local terms energy: -488.797334 where: bonds (distance) C4'-P energy: -74.318 bonds (distance) P-C4' energy: -95.010 flat angles C4'-P-C4' energy: -113.587 flat angles P-C4'-P energy: -72.655 tors. eta vs tors. theta energy: -133.226 Dist. restrs. and SS energy: 9.634 (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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1600.530345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.530345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.643199 (E_RNA) where: Base-Base interactions energy: -1156.088 where: short stacking energy: -492.112 Base-Backbone interact. energy: -0.270 local terms energy: -454.284593 where: bonds (distance) C4'-P energy: -90.392 bonds (distance) P-C4' energy: -73.314 flat angles C4'-P-C4' energy: -109.442 flat angles P-C4'-P energy: -58.443 tors. eta vs tors. theta energy: -122.694 Dist. restrs. and SS energy: 10.113 (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: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1591.601992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.601992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.910048 (E_RNA) where: Base-Base interactions energy: -1137.017 where: short stacking energy: -465.591 Base-Backbone interact. energy: 3.428 local terms energy: -475.320853 where: bonds (distance) C4'-P energy: -83.477 bonds (distance) P-C4' energy: -93.495 flat angles C4'-P-C4' energy: -112.494 flat angles P-C4'-P energy: -54.360 tors. eta vs tors. theta energy: -131.495 Dist. restrs. and SS energy: 17.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1458.986176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.986176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.123967 (E_RNA) where: Base-Base interactions energy: -1045.860 where: short stacking energy: -448.143 Base-Backbone interact. energy: -0.878 local terms energy: -422.385232 where: bonds (distance) C4'-P energy: -94.495 bonds (distance) P-C4' energy: -86.565 flat angles C4'-P-C4' energy: -89.480 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -109.557 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: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2154.726611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.726611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.976008 (E_RNA) where: Base-Base interactions energy: -1539.736 where: short stacking energy: -651.436 Base-Backbone interact. energy: -1.805 local terms energy: -621.434551 where: bonds (distance) C4'-P energy: -108.028 bonds (distance) P-C4' energy: -119.059 flat angles C4'-P-C4' energy: -136.437 flat angles P-C4'-P energy: -86.768 tors. eta vs tors. theta energy: -171.143 Dist. restrs. and SS energy: 8.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2090.900616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.900616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.312486 (E_RNA) where: Base-Base interactions energy: -1505.395 where: short stacking energy: -619.650 Base-Backbone interact. energy: -3.505 local terms energy: -584.411976 where: bonds (distance) C4'-P energy: -110.397 bonds (distance) P-C4' energy: -104.550 flat angles C4'-P-C4' energy: -124.909 flat angles P-C4'-P energy: -80.162 tors. eta vs tors. theta energy: -164.394 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1995.455205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.455205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.041048 (E_RNA) where: Base-Base interactions energy: -1420.037 where: short stacking energy: -591.162 Base-Backbone interact. energy: -2.945 local terms energy: -580.059212 where: bonds (distance) C4'-P energy: -108.091 bonds (distance) P-C4' energy: -105.944 flat angles C4'-P-C4' energy: -120.785 flat angles P-C4'-P energy: -81.876 tors. eta vs tors. theta energy: -163.363 Dist. restrs. and SS energy: 7.586 (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: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1929.584222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.584222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.758363 (E_RNA) where: Base-Base interactions energy: -1369.079 where: short stacking energy: -561.799 Base-Backbone interact. energy: -0.675 local terms energy: -567.004491 where: bonds (distance) C4'-P energy: -109.736 bonds (distance) P-C4' energy: -108.451 flat angles C4'-P-C4' energy: -119.102 flat angles P-C4'-P energy: -80.176 tors. eta vs tors. theta energy: -149.539 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1846.281933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.281933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.464665 (E_RNA) where: Base-Base interactions energy: -1338.553 where: short stacking energy: -553.954 Base-Backbone interact. energy: 0.698 local terms energy: -518.609707 where: bonds (distance) C4'-P energy: -89.611 bonds (distance) P-C4' energy: -97.663 flat angles C4'-P-C4' energy: -114.784 flat angles P-C4'-P energy: -68.986 tors. eta vs tors. theta energy: -147.566 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: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1841.896254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.896254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.035530 (E_RNA) where: Base-Base interactions energy: -1305.090 where: short stacking energy: -531.872 Base-Backbone interact. energy: 1.358 local terms energy: -546.303563 where: bonds (distance) C4'-P energy: -97.166 bonds (distance) P-C4' energy: -123.250 flat angles C4'-P-C4' energy: -119.162 flat angles P-C4'-P energy: -69.875 tors. eta vs tors. theta energy: -136.850 Dist. restrs. and SS energy: 8.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1772.069647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.069647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.574686 (E_RNA) where: Base-Base interactions energy: -1283.778 where: short stacking energy: -513.434 Base-Backbone interact. energy: 2.652 local terms energy: -499.449274 where: bonds (distance) C4'-P energy: -105.051 bonds (distance) P-C4' energy: -79.916 flat angles C4'-P-C4' energy: -108.741 flat angles P-C4'-P energy: -74.007 tors. eta vs tors. theta energy: -131.733 Dist. restrs. and SS energy: 8.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1576.251844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.251844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.749547 (E_RNA) where: Base-Base interactions energy: -1136.006 where: short stacking energy: -455.296 Base-Backbone interact. energy: 3.608 local terms energy: -452.351155 where: bonds (distance) C4'-P energy: -77.760 bonds (distance) P-C4' energy: -93.868 flat angles C4'-P-C4' energy: -108.666 flat angles P-C4'-P energy: -59.889 tors. eta vs tors. theta energy: -112.167 Dist. restrs. and SS energy: 8.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1572.233485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.233485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.544202 (E_RNA) where: Base-Base interactions energy: -1131.186 where: short stacking energy: -482.379 Base-Backbone interact. energy: -1.620 local terms energy: -452.738837 where: bonds (distance) C4'-P energy: -86.700 bonds (distance) P-C4' energy: -86.970 flat angles C4'-P-C4' energy: -99.994 flat angles P-C4'-P energy: -50.000 tors. eta vs tors. theta energy: -129.075 Dist. restrs. and SS energy: 13.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1420.024421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.024421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.809515 (E_RNA) where: Base-Base interactions energy: -1006.056 where: short stacking energy: -403.100 Base-Backbone interact. energy: -2.774 local terms energy: -432.979148 where: bonds (distance) C4'-P energy: -88.282 bonds (distance) P-C4' energy: -95.398 flat angles C4'-P-C4' energy: -93.549 flat angles P-C4'-P energy: -62.331 tors. eta vs tors. theta energy: -93.418 Dist. restrs. and SS energy: 21.785 (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: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2173.367678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.367678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.773212 (E_RNA) where: Base-Base interactions energy: -1553.969 where: short stacking energy: -644.235 Base-Backbone interact. energy: -0.724 local terms energy: -623.080416 where: bonds (distance) C4'-P energy: -106.475 bonds (distance) P-C4' energy: -112.498 flat angles C4'-P-C4' energy: -130.591 flat angles P-C4'-P energy: -97.870 tors. eta vs tors. theta energy: -175.646 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: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2111.856032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.856032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.865674 (E_RNA) where: Base-Base interactions energy: -1514.838 where: short stacking energy: -637.611 Base-Backbone interact. energy: -1.414 local terms energy: -596.613824 where: bonds (distance) C4'-P energy: -104.596 bonds (distance) P-C4' energy: -110.339 flat angles C4'-P-C4' energy: -131.623 flat angles P-C4'-P energy: -92.704 tors. eta vs tors. theta energy: -157.351 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2009.991359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.991359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.228458 (E_RNA) where: Base-Base interactions energy: -1415.364 where: short stacking energy: -611.616 Base-Backbone interact. energy: -5.454 local terms energy: -593.411160 where: bonds (distance) C4'-P energy: -93.913 bonds (distance) P-C4' energy: -112.688 flat angles C4'-P-C4' energy: -129.291 flat angles P-C4'-P energy: -91.049 tors. eta vs tors. theta energy: -166.470 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: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1910.686589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.686589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.229918 (E_RNA) where: Base-Base interactions energy: -1384.399 where: short stacking energy: -560.348 Base-Backbone interact. energy: -2.120 local terms energy: -533.711263 where: bonds (distance) C4'-P energy: -97.905 bonds (distance) P-C4' energy: -98.333 flat angles C4'-P-C4' energy: -120.695 flat angles P-C4'-P energy: -70.233 tors. eta vs tors. theta energy: -146.545 Dist. restrs. and SS energy: 9.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1847.504676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.504676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.866092 (E_RNA) where: Base-Base interactions energy: -1326.155 where: short stacking energy: -551.482 Base-Backbone interact. energy: -3.376 local terms energy: -527.334993 where: bonds (distance) C4'-P energy: -104.794 bonds (distance) P-C4' energy: -97.370 flat angles C4'-P-C4' energy: -118.080 flat angles P-C4'-P energy: -68.485 tors. eta vs tors. theta energy: -138.606 Dist. restrs. and SS energy: 9.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1815.596759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.596759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.857917 (E_RNA) where: Base-Base interactions energy: -1313.711 where: short stacking energy: -548.497 Base-Backbone interact. energy: 0.305 local terms energy: -514.452455 where: bonds (distance) C4'-P energy: -77.763 bonds (distance) P-C4' energy: -104.464 flat angles C4'-P-C4' energy: -113.288 flat angles P-C4'-P energy: -75.743 tors. eta vs tors. theta energy: -143.195 Dist. restrs. and SS energy: 12.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1770.193412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.193412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.464072 (E_RNA) where: Base-Base interactions energy: -1270.654 where: short stacking energy: -519.507 Base-Backbone interact. energy: 1.332 local terms energy: -513.141978 where: bonds (distance) C4'-P energy: -86.583 bonds (distance) P-C4' energy: -102.641 flat angles C4'-P-C4' energy: -113.356 flat angles P-C4'-P energy: -72.338 tors. eta vs tors. theta energy: -138.224 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: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1572.114594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.114594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.600431 (E_RNA) where: Base-Base interactions energy: -1121.033 where: short stacking energy: -498.012 Base-Backbone interact. energy: 1.689 local terms energy: -464.255870 where: bonds (distance) C4'-P energy: -81.125 bonds (distance) P-C4' energy: -88.986 flat angles C4'-P-C4' energy: -103.453 flat angles P-C4'-P energy: -59.810 tors. eta vs tors. theta energy: -130.882 Dist. restrs. and SS energy: 11.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1595.837682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.837682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.648964 (E_RNA) where: Base-Base interactions energy: -1147.904 where: short stacking energy: -499.126 Base-Backbone interact. energy: 10.531 local terms energy: -467.276067 where: bonds (distance) C4'-P energy: -98.479 bonds (distance) P-C4' energy: -102.211 flat angles C4'-P-C4' energy: -98.689 flat angles P-C4'-P energy: -58.463 tors. eta vs tors. theta energy: -109.435 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: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1480.067817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.067817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.109428 (E_RNA) where: Base-Base interactions energy: -1057.210 where: short stacking energy: -435.058 Base-Backbone interact. energy: -2.882 local terms energy: -435.016949 where: bonds (distance) C4'-P energy: -87.282 bonds (distance) P-C4' energy: -82.434 flat angles C4'-P-C4' energy: -98.047 flat angles P-C4'-P energy: -68.663 tors. eta vs tors. theta energy: -98.590 Dist. restrs. and SS energy: 15.042 (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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2176.780082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.780082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.147552 (E_RNA) where: Base-Base interactions energy: -1548.031 where: short stacking energy: -649.850 Base-Backbone interact. energy: -3.056 local terms energy: -629.060594 where: bonds (distance) C4'-P energy: -109.072 bonds (distance) P-C4' energy: -116.032 flat angles C4'-P-C4' energy: -134.910 flat angles P-C4'-P energy: -88.442 tors. eta vs tors. theta energy: -180.605 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2075.038701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.038701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.336713 (E_RNA) where: Base-Base interactions energy: -1470.974 where: short stacking energy: -609.759 Base-Backbone interact. energy: -4.490 local terms energy: -600.871816 where: bonds (distance) C4'-P energy: -109.754 bonds (distance) P-C4' energy: -112.051 flat angles C4'-P-C4' energy: -129.517 flat angles P-C4'-P energy: -94.302 tors. eta vs tors. theta energy: -155.247 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: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2013.250671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.250671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.556925 (E_RNA) where: Base-Base interactions energy: -1426.319 where: short stacking energy: -629.082 Base-Backbone interact. energy: -1.697 local terms energy: -588.540253 where: bonds (distance) C4'-P energy: -106.251 bonds (distance) P-C4' energy: -106.382 flat angles C4'-P-C4' energy: -123.027 flat angles P-C4'-P energy: -87.410 tors. eta vs tors. theta energy: -165.470 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1932.979710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.979710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.512817 (E_RNA) where: Base-Base interactions energy: -1407.950 where: short stacking energy: -598.373 Base-Backbone interact. energy: -3.084 local terms energy: -532.478533 where: bonds (distance) C4'-P energy: -96.633 bonds (distance) P-C4' energy: -89.645 flat angles C4'-P-C4' energy: -115.540 flat angles P-C4'-P energy: -68.675 tors. eta vs tors. theta energy: -161.985 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1836.681998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.681998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.892597 (E_RNA) where: Base-Base interactions energy: -1305.795 where: short stacking energy: -547.825 Base-Backbone interact. energy: -0.410 local terms energy: -536.688103 where: bonds (distance) C4'-P energy: -102.969 bonds (distance) P-C4' energy: -103.444 flat angles C4'-P-C4' energy: -107.427 flat angles P-C4'-P energy: -78.076 tors. eta vs tors. theta energy: -144.772 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: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1790.073552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.073552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.265971 (E_RNA) where: Base-Base interactions energy: -1269.917 where: short stacking energy: -547.824 Base-Backbone interact. energy: -0.247 local terms energy: -531.101996 where: bonds (distance) C4'-P energy: -91.573 bonds (distance) P-C4' energy: -92.508 flat angles C4'-P-C4' energy: -120.098 flat angles P-C4'-P energy: -83.756 tors. eta vs tors. theta energy: -143.166 Dist. restrs. and SS energy: 11.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1722.754974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.754974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.427248 (E_RNA) where: Base-Base interactions energy: -1240.970 where: short stacking energy: -508.683 Base-Backbone interact. energy: 0.198 local terms energy: -490.654898 where: bonds (distance) C4'-P energy: -74.401 bonds (distance) P-C4' energy: -109.767 flat angles C4'-P-C4' energy: -119.122 flat angles P-C4'-P energy: -69.066 tors. eta vs tors. theta energy: -118.299 Dist. restrs. and SS energy: 8.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1658.958334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.958334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.370811 (E_RNA) where: Base-Base interactions energy: -1204.498 where: short stacking energy: -504.577 Base-Backbone interact. energy: -2.274 local terms energy: -460.599045 where: bonds (distance) C4'-P energy: -87.414 bonds (distance) P-C4' energy: -77.628 flat angles C4'-P-C4' energy: -104.858 flat angles P-C4'-P energy: -57.025 tors. eta vs tors. theta energy: -133.674 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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1520.556584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.556584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.374310 (E_RNA) where: Base-Base interactions energy: -1088.215 where: short stacking energy: -446.455 Base-Backbone interact. energy: -0.061 local terms energy: -443.099176 where: bonds (distance) C4'-P energy: -69.179 bonds (distance) P-C4' energy: -94.441 flat angles C4'-P-C4' energy: -105.897 flat angles P-C4'-P energy: -60.317 tors. eta vs tors. theta energy: -113.265 Dist. restrs. and SS energy: 10.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1412.839756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.839756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.176119 (E_RNA) where: Base-Base interactions energy: -999.973 where: short stacking energy: -413.209 Base-Backbone interact. energy: 1.542 local terms energy: -429.745189 where: bonds (distance) C4'-P energy: -88.994 bonds (distance) P-C4' energy: -73.621 flat angles C4'-P-C4' energy: -111.774 flat angles P-C4'-P energy: -64.821 tors. eta vs tors. theta energy: -90.535 Dist. restrs. and SS energy: 15.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2150.556860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.556860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.097516 (E_RNA) where: Base-Base interactions energy: -1559.882 where: short stacking energy: -645.436 Base-Backbone interact. energy: -0.205 local terms energy: -593.011099 where: bonds (distance) C4'-P energy: -100.528 bonds (distance) P-C4' energy: -105.083 flat angles C4'-P-C4' energy: -123.881 flat angles P-C4'-P energy: -93.892 tors. eta vs tors. theta energy: -169.628 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2092.298622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.298622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.839704 (E_RNA) where: Base-Base interactions energy: -1505.742 where: short stacking energy: -624.073 Base-Backbone interact. energy: 3.718 local terms energy: -591.815714 where: bonds (distance) C4'-P energy: -111.462 bonds (distance) P-C4' energy: -101.921 flat angles C4'-P-C4' energy: -121.611 flat angles P-C4'-P energy: -87.057 tors. eta vs tors. theta energy: -169.764 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: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1971.149669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.149669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.205975 (E_RNA) where: Base-Base interactions energy: -1399.924 where: short stacking energy: -577.081 Base-Backbone interact. energy: 0.330 local terms energy: -574.612213 where: bonds (distance) C4'-P energy: -110.469 bonds (distance) P-C4' energy: -123.511 flat angles C4'-P-C4' energy: -116.803 flat angles P-C4'-P energy: -88.696 tors. eta vs tors. theta energy: -135.133 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1962.715670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.715670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.817878 (E_RNA) where: Base-Base interactions energy: -1394.090 where: short stacking energy: -564.828 Base-Backbone interact. energy: -2.613 local terms energy: -572.114810 where: bonds (distance) C4'-P energy: -113.560 bonds (distance) P-C4' energy: -107.232 flat angles C4'-P-C4' energy: -126.969 flat angles P-C4'-P energy: -80.464 tors. eta vs tors. theta energy: -143.890 Dist. restrs. and SS energy: 6.102 (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: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1844.640399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.640399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.376537 (E_RNA) where: Base-Base interactions energy: -1341.551 where: short stacking energy: -577.073 Base-Backbone interact. energy: 3.698 local terms energy: -515.523264 where: bonds (distance) C4'-P energy: -92.666 bonds (distance) P-C4' energy: -91.036 flat angles C4'-P-C4' energy: -120.114 flat angles P-C4'-P energy: -73.586 tors. eta vs tors. theta energy: -138.121 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: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1781.127126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.127126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.990434 (E_RNA) where: Base-Base interactions energy: -1290.435 where: short stacking energy: -520.651 Base-Backbone interact. energy: -2.172 local terms energy: -496.384105 where: bonds (distance) C4'-P energy: -94.266 bonds (distance) P-C4' energy: -101.150 flat angles C4'-P-C4' energy: -108.204 flat angles P-C4'-P energy: -68.617 tors. eta vs tors. theta energy: -124.147 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1773.451421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.451421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.855433 (E_RNA) where: Base-Base interactions energy: -1285.855 where: short stacking energy: -524.009 Base-Backbone interact. energy: 1.872 local terms energy: -495.872593 where: bonds (distance) C4'-P energy: -80.412 bonds (distance) P-C4' energy: -82.084 flat angles C4'-P-C4' energy: -111.727 flat angles P-C4'-P energy: -79.074 tors. eta vs tors. theta energy: -142.575 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1620.935090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.935090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.519927 (E_RNA) where: Base-Base interactions energy: -1137.756 where: short stacking energy: -470.568 Base-Backbone interact. energy: -0.942 local terms energy: -487.821656 where: bonds (distance) C4'-P energy: -87.038 bonds (distance) P-C4' energy: -110.638 flat angles C4'-P-C4' energy: -94.607 flat angles P-C4'-P energy: -76.550 tors. eta vs tors. theta energy: -118.988 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: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1509.405211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.405211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.220263 (E_RNA) where: Base-Base interactions energy: -1070.504 where: short stacking energy: -449.209 Base-Backbone interact. energy: -2.363 local terms energy: -444.353014 where: bonds (distance) C4'-P energy: -84.591 bonds (distance) P-C4' energy: -92.726 flat angles C4'-P-C4' energy: -95.969 flat angles P-C4'-P energy: -64.580 tors. eta vs tors. theta energy: -106.488 Dist. restrs. and SS energy: 7.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1412.440726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.440726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.812609 (E_RNA) where: Base-Base interactions energy: -1007.258 where: short stacking energy: -407.220 Base-Backbone interact. energy: -2.736 local terms energy: -417.819022 where: bonds (distance) C4'-P energy: -73.882 bonds (distance) P-C4' energy: -94.875 flat angles C4'-P-C4' energy: -95.611 flat angles P-C4'-P energy: -68.753 tors. eta vs tors. theta energy: -84.698 Dist. restrs. and SS energy: 15.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2165.142852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.142852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.172638 (E_RNA) where: Base-Base interactions energy: -1574.812 where: short stacking energy: -664.015 Base-Backbone interact. energy: -4.558 local terms energy: -589.803271 where: bonds (distance) C4'-P energy: -107.601 bonds (distance) P-C4' energy: -91.586 flat angles C4'-P-C4' energy: -125.547 flat angles P-C4'-P energy: -90.527 tors. eta vs tors. theta energy: -174.542 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2102.133179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.133179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.306198 (E_RNA) where: Base-Base interactions energy: -1522.995 where: short stacking energy: -631.167 Base-Backbone interact. energy: -2.131 local terms energy: -579.179934 where: bonds (distance) C4'-P energy: -106.549 bonds (distance) P-C4' energy: -112.727 flat angles C4'-P-C4' energy: -123.102 flat angles P-C4'-P energy: -84.059 tors. eta vs tors. theta energy: -152.743 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1998.317341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.317341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.473099 (E_RNA) where: Base-Base interactions energy: -1410.786 where: short stacking energy: -600.804 Base-Backbone interact. energy: -3.016 local terms energy: -588.671180 where: bonds (distance) C4'-P energy: -107.189 bonds (distance) P-C4' energy: -107.441 flat angles C4'-P-C4' energy: -128.337 flat angles P-C4'-P energy: -82.817 tors. eta vs tors. theta energy: -162.887 Dist. restrs. and SS energy: 4.156 (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: 111 Temperature: 1.050000 Total energy: -1906.423069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.423069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.257529 (E_RNA) where: Base-Base interactions energy: -1360.889 where: short stacking energy: -566.442 Base-Backbone interact. energy: -3.095 local terms energy: -550.273795 where: bonds (distance) C4'-P energy: -100.641 bonds (distance) P-C4' energy: -106.040 flat angles C4'-P-C4' energy: -129.626 flat angles P-C4'-P energy: -64.585 tors. eta vs tors. theta energy: -149.381 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1908.330258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.330258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.362140 (E_RNA) where: Base-Base interactions energy: -1378.122 where: short stacking energy: -573.444 Base-Backbone interact. energy: -1.668 local terms energy: -534.572085 where: bonds (distance) C4'-P energy: -95.554 bonds (distance) P-C4' energy: -102.540 flat angles C4'-P-C4' energy: -126.692 flat angles P-C4'-P energy: -64.092 tors. eta vs tors. theta energy: -145.695 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: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1837.266599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.266599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.716791 (E_RNA) where: Base-Base interactions energy: -1333.106 where: short stacking energy: -557.360 Base-Backbone interact. energy: 5.024 local terms energy: -513.635524 where: bonds (distance) C4'-P energy: -77.534 bonds (distance) P-C4' energy: -94.211 flat angles C4'-P-C4' energy: -118.546 flat angles P-C4'-P energy: -80.718 tors. eta vs tors. theta energy: -142.627 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1756.101957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.101957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.392865 (E_RNA) where: Base-Base interactions energy: -1280.416 where: short stacking energy: -528.930 Base-Backbone interact. energy: 3.669 local terms energy: -485.645367 where: bonds (distance) C4'-P energy: -90.074 bonds (distance) P-C4' energy: -89.933 flat angles C4'-P-C4' energy: -96.284 flat angles P-C4'-P energy: -75.365 tors. eta vs tors. theta energy: -133.989 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1641.636828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.636828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.376082 (E_RNA) where: Base-Base interactions energy: -1192.998 where: short stacking energy: -486.032 Base-Backbone interact. energy: -4.376 local terms energy: -449.002809 where: bonds (distance) C4'-P energy: -76.629 bonds (distance) P-C4' energy: -86.601 flat angles C4'-P-C4' energy: -107.536 flat angles P-C4'-P energy: -57.170 tors. eta vs tors. theta energy: -121.067 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1613.965904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.965904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.325593 (E_RNA) where: Base-Base interactions energy: -1133.668 where: short stacking energy: -511.067 Base-Backbone interact. energy: -0.206 local terms energy: -487.452102 where: bonds (distance) C4'-P energy: -94.934 bonds (distance) P-C4' energy: -96.595 flat angles C4'-P-C4' energy: -106.740 flat angles P-C4'-P energy: -68.696 tors. eta vs tors. theta energy: -120.487 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1415.575141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.575141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.974509 (E_RNA) where: Base-Base interactions energy: -1032.041 where: short stacking energy: -426.245 Base-Backbone interact. energy: -1.918 local terms energy: -401.016171 where: bonds (distance) C4'-P energy: -85.403 bonds (distance) P-C4' energy: -66.712 flat angles C4'-P-C4' energy: -97.701 flat angles P-C4'-P energy: -53.309 tors. eta vs tors. theta energy: -97.891 Dist. restrs. and SS energy: 19.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2167.983062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.983062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.762484 (E_RNA) where: Base-Base interactions energy: -1572.018 where: short stacking energy: -636.319 Base-Backbone interact. energy: -0.953 local terms energy: -596.791234 where: bonds (distance) C4'-P energy: -103.073 bonds (distance) P-C4' energy: -103.718 flat angles C4'-P-C4' energy: -128.390 flat angles P-C4'-P energy: -86.887 tors. eta vs tors. theta energy: -174.724 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2115.534429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.534429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.789432 (E_RNA) where: Base-Base interactions energy: -1523.618 where: short stacking energy: -643.236 Base-Backbone interact. energy: -2.003 local terms energy: -592.168339 where: bonds (distance) C4'-P energy: -111.651 bonds (distance) P-C4' energy: -115.945 flat angles C4'-P-C4' energy: -127.414 flat angles P-C4'-P energy: -81.463 tors. eta vs tors. theta energy: -155.696 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2002.186130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.186130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.558791 (E_RNA) where: Base-Base interactions energy: -1436.774 where: short stacking energy: -613.463 Base-Backbone interact. energy: -2.176 local terms energy: -567.608904 where: bonds (distance) C4'-P energy: -103.488 bonds (distance) P-C4' energy: -104.048 flat angles C4'-P-C4' energy: -121.072 flat angles P-C4'-P energy: -67.594 tors. eta vs tors. theta energy: -171.407 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1905.583910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.583910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.871760 (E_RNA) where: Base-Base interactions energy: -1373.425 where: short stacking energy: -580.566 Base-Backbone interact. energy: 6.787 local terms energy: -550.233629 where: bonds (distance) C4'-P energy: -93.366 bonds (distance) P-C4' energy: -103.603 flat angles C4'-P-C4' energy: -115.968 flat angles P-C4'-P energy: -80.049 tors. eta vs tors. theta energy: -157.248 Dist. restrs. and SS energy: 11.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1897.059705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.059705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.940557 (E_RNA) where: Base-Base interactions energy: -1343.991 where: short stacking energy: -563.161 Base-Backbone interact. energy: -1.934 local terms energy: -560.015883 where: bonds (distance) C4'-P energy: -112.906 bonds (distance) P-C4' energy: -98.084 flat angles C4'-P-C4' energy: -135.923 flat angles P-C4'-P energy: -71.900 tors. eta vs tors. theta energy: -141.203 Dist. restrs. and SS energy: 8.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1786.137108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.137108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.368455 (E_RNA) where: Base-Base interactions energy: -1269.120 where: short stacking energy: -541.893 Base-Backbone interact. energy: -1.889 local terms energy: -523.358785 where: bonds (distance) C4'-P energy: -114.025 bonds (distance) P-C4' energy: -94.366 flat angles C4'-P-C4' energy: -106.280 flat angles P-C4'-P energy: -74.265 tors. eta vs tors. theta energy: -134.422 Dist. restrs. and SS energy: 8.231 (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: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1759.885149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.885149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.022975 (E_RNA) where: Base-Base interactions energy: -1289.979 where: short stacking energy: -533.773 Base-Backbone interact. energy: 7.365 local terms energy: -490.408849 where: bonds (distance) C4'-P energy: -88.367 bonds (distance) P-C4' energy: -96.194 flat angles C4'-P-C4' energy: -104.323 flat angles P-C4'-P energy: -72.312 tors. eta vs tors. theta energy: -129.213 Dist. restrs. and SS energy: 13.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1628.130016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.130016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.667757 (E_RNA) where: Base-Base interactions energy: -1139.261 where: short stacking energy: -499.019 Base-Backbone interact. energy: -0.308 local terms energy: -496.099189 where: bonds (distance) C4'-P energy: -90.613 bonds (distance) P-C4' energy: -96.749 flat angles C4'-P-C4' energy: -107.100 flat angles P-C4'-P energy: -71.836 tors. eta vs tors. theta energy: -129.802 Dist. restrs. and SS energy: 7.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1466.462015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.462015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.292506 (E_RNA) where: Base-Base interactions energy: -1040.153 where: short stacking energy: -424.131 Base-Backbone interact. energy: 1.942 local terms energy: -438.082431 where: bonds (distance) C4'-P energy: -77.968 bonds (distance) P-C4' energy: -98.390 flat angles C4'-P-C4' energy: -89.098 flat angles P-C4'-P energy: -72.593 tors. eta vs tors. theta energy: -100.033 Dist. restrs. and SS energy: 9.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1484.967144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.967144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.356787 (E_RNA) where: Base-Base interactions energy: -1066.477 where: short stacking energy: -454.378 Base-Backbone interact. energy: -2.206 local terms energy: -424.673747 where: bonds (distance) C4'-P energy: -64.068 bonds (distance) P-C4' energy: -89.928 flat angles C4'-P-C4' energy: -96.514 flat angles P-C4'-P energy: -55.566 tors. eta vs tors. theta energy: -118.598 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2163.958756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.958756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.696565 (E_RNA) where: Base-Base interactions energy: -1574.456 where: short stacking energy: -643.419 Base-Backbone interact. energy: -2.323 local terms energy: -589.917475 where: bonds (distance) C4'-P energy: -106.199 bonds (distance) P-C4' energy: -109.761 flat angles C4'-P-C4' energy: -117.111 flat angles P-C4'-P energy: -80.287 tors. eta vs tors. theta energy: -176.559 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2124.549532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.549532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.720835 (E_RNA) where: Base-Base interactions energy: -1526.529 where: short stacking energy: -607.330 Base-Backbone interact. energy: -1.712 local terms energy: -599.480343 where: bonds (distance) C4'-P energy: -112.515 bonds (distance) P-C4' energy: -106.371 flat angles C4'-P-C4' energy: -135.655 flat angles P-C4'-P energy: -81.736 tors. eta vs tors. theta energy: -163.204 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2015.997369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.997369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.482777 (E_RNA) where: Base-Base interactions energy: -1437.340 where: short stacking energy: -605.888 Base-Backbone interact. energy: -3.727 local terms energy: -578.416754 where: bonds (distance) C4'-P energy: -102.029 bonds (distance) P-C4' energy: -105.647 flat angles C4'-P-C4' energy: -121.379 flat angles P-C4'-P energy: -85.280 tors. eta vs tors. theta energy: -164.082 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1920.497944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.497944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.297681 (E_RNA) where: Base-Base interactions energy: -1407.034 where: short stacking energy: -588.235 Base-Backbone interact. energy: 2.851 local terms energy: -529.114115 where: bonds (distance) C4'-P energy: -104.265 bonds (distance) P-C4' energy: -100.664 flat angles C4'-P-C4' energy: -113.809 flat angles P-C4'-P energy: -56.104 tors. eta vs tors. theta energy: -154.272 Dist. restrs. and SS energy: 12.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1903.319067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.319067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.092365 (E_RNA) where: Base-Base interactions energy: -1369.287 where: short stacking energy: -567.782 Base-Backbone interact. energy: -1.188 local terms energy: -538.617705 where: bonds (distance) C4'-P energy: -106.812 bonds (distance) P-C4' energy: -105.148 flat angles C4'-P-C4' energy: -107.965 flat angles P-C4'-P energy: -68.701 tors. eta vs tors. theta energy: -149.991 Dist. restrs. and SS energy: 5.773 (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: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1832.654743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.654743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.173192 (E_RNA) where: Base-Base interactions energy: -1306.370 where: short stacking energy: -571.947 Base-Backbone interact. energy: 4.554 local terms energy: -539.357358 where: bonds (distance) C4'-P energy: -97.207 bonds (distance) P-C4' energy: -98.324 flat angles C4'-P-C4' energy: -112.215 flat angles P-C4'-P energy: -86.444 tors. eta vs tors. theta energy: -145.167 Dist. restrs. and SS energy: 8.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1711.289829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.289829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.380464 (E_RNA) where: Base-Base interactions energy: -1214.586 where: short stacking energy: -488.559 Base-Backbone interact. energy: -3.528 local terms energy: -499.266528 where: bonds (distance) C4'-P energy: -96.842 bonds (distance) P-C4' energy: -95.914 flat angles C4'-P-C4' energy: -103.657 flat angles P-C4'-P energy: -75.664 tors. eta vs tors. theta energy: -127.189 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1614.162501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.162501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.106519 (E_RNA) where: Base-Base interactions energy: -1152.991 where: short stacking energy: -450.943 Base-Backbone interact. energy: -0.747 local terms energy: -468.368011 where: bonds (distance) C4'-P energy: -98.243 bonds (distance) P-C4' energy: -96.811 flat angles C4'-P-C4' energy: -97.473 flat angles P-C4'-P energy: -69.517 tors. eta vs tors. theta energy: -106.325 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1430.010141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.010141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.199739 (E_RNA) where: Base-Base interactions energy: -993.699 where: short stacking energy: -396.987 Base-Backbone interact. energy: -1.107 local terms energy: -442.393722 where: bonds (distance) C4'-P energy: -95.475 bonds (distance) P-C4' energy: -97.160 flat angles C4'-P-C4' energy: -88.753 flat angles P-C4'-P energy: -75.382 tors. eta vs tors. theta energy: -85.624 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1496.596675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.596675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.540269 (E_RNA) where: Base-Base interactions energy: -1063.012 where: short stacking energy: -434.899 Base-Backbone interact. energy: -3.034 local terms energy: -438.494708 where: bonds (distance) C4'-P energy: -72.789 bonds (distance) P-C4' energy: -91.150 flat angles C4'-P-C4' energy: -102.408 flat angles P-C4'-P energy: -70.759 tors. eta vs tors. theta energy: -101.389 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2147.453431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.453431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.711912 (E_RNA) where: Base-Base interactions energy: -1555.361 where: short stacking energy: -655.824 Base-Backbone interact. energy: 0.675 local terms energy: -598.026226 where: bonds (distance) C4'-P energy: -112.479 bonds (distance) P-C4' energy: -102.870 flat angles C4'-P-C4' energy: -123.405 flat angles P-C4'-P energy: -89.514 tors. eta vs tors. theta energy: -169.758 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2129.534817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.534817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.336559 (E_RNA) where: Base-Base interactions energy: -1528.892 where: short stacking energy: -618.280 Base-Backbone interact. energy: 1.107 local terms energy: -604.551616 where: bonds (distance) C4'-P energy: -102.351 bonds (distance) P-C4' energy: -107.773 flat angles C4'-P-C4' energy: -135.064 flat angles P-C4'-P energy: -88.451 tors. eta vs tors. theta energy: -170.913 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: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2009.542664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.542664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.457277 (E_RNA) where: Base-Base interactions energy: -1434.612 where: short stacking energy: -602.727 Base-Backbone interact. energy: -3.481 local terms energy: -577.364098 where: bonds (distance) C4'-P energy: -95.171 bonds (distance) P-C4' energy: -116.501 flat angles C4'-P-C4' energy: -121.255 flat angles P-C4'-P energy: -82.398 tors. eta vs tors. theta energy: -162.039 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: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1926.935170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.935170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.569995 (E_RNA) where: Base-Base interactions energy: -1389.010 where: short stacking energy: -570.532 Base-Backbone interact. energy: 1.911 local terms energy: -550.470948 where: bonds (distance) C4'-P energy: -94.146 bonds (distance) P-C4' energy: -116.892 flat angles C4'-P-C4' energy: -122.728 flat angles P-C4'-P energy: -76.677 tors. eta vs tors. theta energy: -140.028 Dist. restrs. and SS energy: 10.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1860.258587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.258587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.414427 (E_RNA) where: Base-Base interactions energy: -1352.802 where: short stacking energy: -540.189 Base-Backbone interact. energy: -4.264 local terms energy: -513.348552 where: bonds (distance) C4'-P energy: -97.089 bonds (distance) P-C4' energy: -95.839 flat angles C4'-P-C4' energy: -113.914 flat angles P-C4'-P energy: -74.288 tors. eta vs tors. theta energy: -132.219 Dist. restrs. and SS energy: 10.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1831.068023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.068023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.361669 (E_RNA) where: Base-Base interactions energy: -1328.686 where: short stacking energy: -550.353 Base-Backbone interact. energy: 0.231 local terms energy: -509.906519 where: bonds (distance) C4'-P energy: -96.616 bonds (distance) P-C4' energy: -92.637 flat angles C4'-P-C4' energy: -107.071 flat angles P-C4'-P energy: -68.928 tors. eta vs tors. theta energy: -144.654 Dist. restrs. and SS energy: 7.294 (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: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1744.525109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.525109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.095520 (E_RNA) where: Base-Base interactions energy: -1279.837 where: short stacking energy: -510.180 Base-Backbone interact. energy: -0.996 local terms energy: -470.261610 where: bonds (distance) C4'-P energy: -77.091 bonds (distance) P-C4' energy: -94.096 flat angles C4'-P-C4' energy: -111.601 flat angles P-C4'-P energy: -58.383 tors. eta vs tors. theta energy: -129.091 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1645.902753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.902753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.909600 (E_RNA) where: Base-Base interactions energy: -1187.912 where: short stacking energy: -479.390 Base-Backbone interact. energy: 0.425 local terms energy: -463.422761 where: bonds (distance) C4'-P energy: -89.506 bonds (distance) P-C4' energy: -99.942 flat angles C4'-P-C4' energy: -103.670 flat angles P-C4'-P energy: -60.957 tors. eta vs tors. theta energy: -109.348 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: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1488.434813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.434813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.836559 (E_RNA) where: Base-Base interactions energy: -1057.028 where: short stacking energy: -444.903 Base-Backbone interact. energy: 0.593 local terms energy: -440.401466 where: bonds (distance) C4'-P energy: -72.509 bonds (distance) P-C4' energy: -113.286 flat angles C4'-P-C4' energy: -101.131 flat angles P-C4'-P energy: -49.359 tors. eta vs tors. theta energy: -104.117 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: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1401.845707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.845707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.953464 (E_RNA) where: Base-Base interactions energy: -978.642 where: short stacking energy: -413.797 Base-Backbone interact. energy: -2.938 local terms energy: -446.373923 where: bonds (distance) C4'-P energy: -94.615 bonds (distance) P-C4' energy: -88.944 flat angles C4'-P-C4' energy: -107.238 flat angles P-C4'-P energy: -69.181 tors. eta vs tors. theta energy: -86.397 Dist. restrs. and SS energy: 26.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2160.916342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.916342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.204844 (E_RNA) where: Base-Base interactions energy: -1552.532 where: short stacking energy: -651.272 Base-Backbone interact. energy: -0.422 local terms energy: -610.251264 where: bonds (distance) C4'-P energy: -109.240 bonds (distance) P-C4' energy: -111.384 flat angles C4'-P-C4' energy: -126.985 flat angles P-C4'-P energy: -95.432 tors. eta vs tors. theta energy: -167.211 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: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2135.855791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.855791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.758088 (E_RNA) where: Base-Base interactions energy: -1555.218 where: short stacking energy: -653.070 Base-Backbone interact. energy: 0.396 local terms energy: -582.936448 where: bonds (distance) C4'-P energy: -105.669 bonds (distance) P-C4' energy: -100.495 flat angles C4'-P-C4' energy: -123.059 flat angles P-C4'-P energy: -84.894 tors. eta vs tors. theta energy: -168.819 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: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2027.561766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.561766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.101692 (E_RNA) where: Base-Base interactions energy: -1453.762 where: short stacking energy: -595.268 Base-Backbone interact. energy: -0.821 local terms energy: -577.519444 where: bonds (distance) C4'-P energy: -106.593 bonds (distance) P-C4' energy: -107.283 flat angles C4'-P-C4' energy: -127.818 flat angles P-C4'-P energy: -79.110 tors. eta vs tors. theta energy: -156.716 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1903.398747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.398747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.171542 (E_RNA) where: Base-Base interactions energy: -1357.552 where: short stacking energy: -540.509 Base-Backbone interact. energy: -0.730 local terms energy: -553.889493 where: bonds (distance) C4'-P energy: -100.362 bonds (distance) P-C4' energy: -103.465 flat angles C4'-P-C4' energy: -111.535 flat angles P-C4'-P energy: -83.237 tors. eta vs tors. theta energy: -155.290 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1885.075753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.075753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.184801 (E_RNA) where: Base-Base interactions energy: -1336.119 where: short stacking energy: -562.590 Base-Backbone interact. energy: -2.173 local terms energy: -552.893438 where: bonds (distance) C4'-P energy: -97.708 bonds (distance) P-C4' energy: -107.675 flat angles C4'-P-C4' energy: -123.787 flat angles P-C4'-P energy: -75.209 tors. eta vs tors. theta energy: -148.514 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1816.075468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.075468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.082145 (E_RNA) where: Base-Base interactions energy: -1295.585 where: short stacking energy: -530.922 Base-Backbone interact. energy: -0.021 local terms energy: -528.476734 where: bonds (distance) C4'-P energy: -101.454 bonds (distance) P-C4' energy: -81.597 flat angles C4'-P-C4' energy: -126.313 flat angles P-C4'-P energy: -69.876 tors. eta vs tors. theta energy: -149.238 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1765.953136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.953136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.506269 (E_RNA) where: Base-Base interactions energy: -1310.424 where: short stacking energy: -530.271 Base-Backbone interact. energy: -2.372 local terms energy: -462.709814 where: bonds (distance) C4'-P energy: -80.938 bonds (distance) P-C4' energy: -87.115 flat angles C4'-P-C4' energy: -106.911 flat angles P-C4'-P energy: -71.307 tors. eta vs tors. theta energy: -116.439 Dist. restrs. and SS energy: 9.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1675.753441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.753441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.753308 (E_RNA) where: Base-Base interactions energy: -1205.838 where: short stacking energy: -504.883 Base-Backbone interact. energy: -4.781 local terms energy: -470.134403 where: bonds (distance) C4'-P energy: -86.911 bonds (distance) P-C4' energy: -90.105 flat angles C4'-P-C4' energy: -99.514 flat angles P-C4'-P energy: -71.597 tors. eta vs tors. theta energy: -122.007 Dist. restrs. and SS energy: 5.000 (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: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1505.280443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.280443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.253308 (E_RNA) where: Base-Base interactions energy: -1100.715 where: short stacking energy: -458.426 Base-Backbone interact. energy: 0.571 local terms energy: -415.108338 where: bonds (distance) C4'-P energy: -82.802 bonds (distance) P-C4' energy: -79.604 flat angles C4'-P-C4' energy: -98.117 flat angles P-C4'-P energy: -50.751 tors. eta vs tors. theta energy: -103.835 Dist. restrs. and SS energy: 9.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1364.453754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.453754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.061453 (E_RNA) where: Base-Base interactions energy: -969.502 where: short stacking energy: -418.948 Base-Backbone interact. energy: -1.243 local terms energy: -407.316199 where: bonds (distance) C4'-P energy: -79.931 bonds (distance) P-C4' energy: -83.835 flat angles C4'-P-C4' energy: -99.561 flat angles P-C4'-P energy: -54.689 tors. eta vs tors. theta energy: -89.300 Dist. restrs. and SS energy: 13.608 (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: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2171.978602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.978602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.322503 (E_RNA) where: Base-Base interactions energy: -1580.797 where: short stacking energy: -641.288 Base-Backbone interact. energy: -0.931 local terms energy: -592.594737 where: bonds (distance) C4'-P energy: -113.318 bonds (distance) P-C4' energy: -103.121 flat angles C4'-P-C4' energy: -119.325 flat angles P-C4'-P energy: -97.201 tors. eta vs tors. theta energy: -159.630 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2108.018498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.018498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.415000 (E_RNA) where: Base-Base interactions energy: -1535.756 where: short stacking energy: -638.590 Base-Backbone interact. energy: -2.227 local terms energy: -576.432196 where: bonds (distance) C4'-P energy: -99.307 bonds (distance) P-C4' energy: -113.827 flat angles C4'-P-C4' energy: -117.539 flat angles P-C4'-P energy: -82.869 tors. eta vs tors. theta energy: -162.891 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2031.041218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.041218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.541588 (E_RNA) where: Base-Base interactions energy: -1460.653 where: short stacking energy: -594.619 Base-Backbone interact. energy: -3.220 local terms energy: -574.669052 where: bonds (distance) C4'-P energy: -99.829 bonds (distance) P-C4' energy: -112.856 flat angles C4'-P-C4' energy: -128.967 flat angles P-C4'-P energy: -78.175 tors. eta vs tors. theta energy: -154.843 Dist. restrs. and SS energy: 7.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1940.341709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.341709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.391885 (E_RNA) where: Base-Base interactions energy: -1411.473 where: short stacking energy: -576.135 Base-Backbone interact. energy: 2.302 local terms energy: -541.220855 where: bonds (distance) C4'-P energy: -94.662 bonds (distance) P-C4' energy: -108.771 flat angles C4'-P-C4' energy: -114.636 flat angles P-C4'-P energy: -72.743 tors. eta vs tors. theta energy: -150.409 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: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1843.773132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.773132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.612554 (E_RNA) where: Base-Base interactions energy: -1343.006 where: short stacking energy: -567.891 Base-Backbone interact. energy: -3.756 local terms energy: -502.850164 where: bonds (distance) C4'-P energy: -93.910 bonds (distance) P-C4' energy: -102.397 flat angles C4'-P-C4' energy: -103.505 flat angles P-C4'-P energy: -66.141 tors. eta vs tors. theta energy: -136.897 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1813.948136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.948136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.017998 (E_RNA) where: Base-Base interactions energy: -1323.921 where: short stacking energy: -546.777 Base-Backbone interact. energy: -1.102 local terms energy: -499.995392 where: bonds (distance) C4'-P energy: -93.923 bonds (distance) P-C4' energy: -97.440 flat angles C4'-P-C4' energy: -103.501 flat angles P-C4'-P energy: -64.707 tors. eta vs tors. theta energy: -140.425 Dist. restrs. and SS energy: 11.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1757.301843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.301843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.252963 (E_RNA) where: Base-Base interactions energy: -1287.769 where: short stacking energy: -517.472 Base-Backbone interact. energy: -3.611 local terms energy: -471.873269 where: bonds (distance) C4'-P energy: -82.148 bonds (distance) P-C4' energy: -90.184 flat angles C4'-P-C4' energy: -109.702 flat angles P-C4'-P energy: -65.674 tors. eta vs tors. theta energy: -124.165 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1712.648647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.648647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.780049 (E_RNA) where: Base-Base interactions energy: -1209.578 where: short stacking energy: -486.836 Base-Backbone interact. energy: -5.672 local terms energy: -503.530413 where: bonds (distance) C4'-P energy: -97.402 bonds (distance) P-C4' energy: -110.553 flat angles C4'-P-C4' energy: -108.132 flat angles P-C4'-P energy: -63.272 tors. eta vs tors. theta energy: -124.172 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1474.437222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.437222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.051949 (E_RNA) where: Base-Base interactions energy: -1045.801 where: short stacking energy: -437.792 Base-Backbone interact. energy: -2.904 local terms energy: -431.346750 where: bonds (distance) C4'-P energy: -80.797 bonds (distance) P-C4' energy: -88.387 flat angles C4'-P-C4' energy: -106.471 flat angles P-C4'-P energy: -63.294 tors. eta vs tors. theta energy: -92.397 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1379.499995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.499995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.400320 (E_RNA) where: Base-Base interactions energy: -971.921 where: short stacking energy: -392.954 Base-Backbone interact. energy: -2.090 local terms energy: -416.389307 where: bonds (distance) C4'-P energy: -75.299 bonds (distance) P-C4' energy: -83.872 flat angles C4'-P-C4' energy: -103.388 flat angles P-C4'-P energy: -65.414 tors. eta vs tors. theta energy: -88.417 Dist. restrs. and SS energy: 10.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2173.087236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.087236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.468110 (E_RNA) where: Base-Base interactions energy: -1547.646 where: short stacking energy: -633.784 Base-Backbone interact. energy: -1.072 local terms energy: -628.749881 where: bonds (distance) C4'-P energy: -116.534 bonds (distance) P-C4' energy: -112.126 flat angles C4'-P-C4' energy: -135.882 flat angles P-C4'-P energy: -92.959 tors. eta vs tors. theta energy: -171.249 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2113.629003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.629003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.598141 (E_RNA) where: Base-Base interactions energy: -1526.135 where: short stacking energy: -618.622 Base-Backbone interact. energy: -0.917 local terms energy: -589.546200 where: bonds (distance) C4'-P energy: -107.758 bonds (distance) P-C4' energy: -108.233 flat angles C4'-P-C4' energy: -128.238 flat angles P-C4'-P energy: -83.153 tors. eta vs tors. theta energy: -162.164 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: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2014.164262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.164262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.299703 (E_RNA) where: Base-Base interactions energy: -1463.894 where: short stacking energy: -625.235 Base-Backbone interact. energy: -2.623 local terms energy: -549.781825 where: bonds (distance) C4'-P energy: -100.549 bonds (distance) P-C4' energy: -100.928 flat angles C4'-P-C4' energy: -111.669 flat angles P-C4'-P energy: -81.790 tors. eta vs tors. theta energy: -154.846 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1951.869288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.869288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.575373 (E_RNA) where: Base-Base interactions energy: -1403.429 where: short stacking energy: -579.749 Base-Backbone interact. energy: 4.406 local terms energy: -562.552990 where: bonds (distance) C4'-P energy: -92.603 bonds (distance) P-C4' energy: -99.348 flat angles C4'-P-C4' energy: -126.225 flat angles P-C4'-P energy: -88.462 tors. eta vs tors. theta energy: -155.915 Dist. restrs. and SS energy: 9.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1841.269505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.269505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.047599 (E_RNA) where: Base-Base interactions energy: -1312.129 where: short stacking energy: -556.614 Base-Backbone interact. energy: -1.390 local terms energy: -535.528708 where: bonds (distance) C4'-P energy: -88.987 bonds (distance) P-C4' energy: -112.739 flat angles C4'-P-C4' energy: -116.921 flat angles P-C4'-P energy: -63.008 tors. eta vs tors. theta energy: -153.874 Dist. restrs. and SS energy: 7.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1802.289958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.289958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.185110 (E_RNA) where: Base-Base interactions energy: -1299.637 where: short stacking energy: -521.651 Base-Backbone interact. energy: -2.476 local terms energy: -505.072442 where: bonds (distance) C4'-P energy: -99.333 bonds (distance) P-C4' energy: -95.691 flat angles C4'-P-C4' energy: -112.871 flat angles P-C4'-P energy: -66.484 tors. eta vs tors. theta energy: -130.694 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: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1787.144822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.144822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.726074 (E_RNA) where: Base-Base interactions energy: -1302.959 where: short stacking energy: -531.613 Base-Backbone interact. energy: -0.649 local terms energy: -495.118665 where: bonds (distance) C4'-P energy: -94.403 bonds (distance) P-C4' energy: -90.226 flat angles C4'-P-C4' energy: -99.573 flat angles P-C4'-P energy: -75.931 tors. eta vs tors. theta energy: -134.986 Dist. restrs. and SS energy: 11.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1656.036921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.036921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.243315 (E_RNA) where: Base-Base interactions energy: -1188.540 where: short stacking energy: -531.163 Base-Backbone interact. energy: -1.947 local terms energy: -476.756666 where: bonds (distance) C4'-P energy: -85.744 bonds (distance) P-C4' energy: -92.788 flat angles C4'-P-C4' energy: -111.214 flat angles P-C4'-P energy: -60.919 tors. eta vs tors. theta energy: -126.092 Dist. restrs. and SS energy: 11.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1502.501422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.501422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.828404 (E_RNA) where: Base-Base interactions energy: -1071.001 where: short stacking energy: -425.178 Base-Backbone interact. energy: -3.024 local terms energy: -437.803842 where: bonds (distance) C4'-P energy: -77.886 bonds (distance) P-C4' energy: -91.888 flat angles C4'-P-C4' energy: -113.944 flat angles P-C4'-P energy: -64.374 tors. eta vs tors. theta energy: -89.711 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1428.283744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.283744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.644538 (E_RNA) where: Base-Base interactions energy: -1005.085 where: short stacking energy: -437.552 Base-Backbone interact. energy: -2.529 local terms energy: -433.030593 where: bonds (distance) C4'-P energy: -81.423 bonds (distance) P-C4' energy: -88.142 flat angles C4'-P-C4' energy: -106.833 flat angles P-C4'-P energy: -62.522 tors. eta vs tors. theta energy: -94.111 Dist. restrs. and SS energy: 12.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2160.620588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.620588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.841802 (E_RNA) where: Base-Base interactions energy: -1547.958 where: short stacking energy: -641.154 Base-Backbone interact. energy: -1.442 local terms energy: -614.442189 where: bonds (distance) C4'-P energy: -111.957 bonds (distance) P-C4' energy: -102.491 flat angles C4'-P-C4' energy: -126.040 flat angles P-C4'-P energy: -101.311 tors. eta vs tors. theta energy: -172.644 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2138.930148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.930148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.670650 (E_RNA) where: Base-Base interactions energy: -1526.863 where: short stacking energy: -630.837 Base-Backbone interact. energy: -2.895 local terms energy: -610.913010 where: bonds (distance) C4'-P energy: -113.901 bonds (distance) P-C4' energy: -110.782 flat angles C4'-P-C4' energy: -134.820 flat angles P-C4'-P energy: -79.098 tors. eta vs tors. theta energy: -172.312 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: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2026.956465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.956465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.993508 (E_RNA) where: Base-Base interactions energy: -1449.026 where: short stacking energy: -610.272 Base-Backbone interact. energy: -1.716 local terms energy: -579.251104 where: bonds (distance) C4'-P energy: -107.654 bonds (distance) P-C4' energy: -108.544 flat angles C4'-P-C4' energy: -111.985 flat angles P-C4'-P energy: -84.607 tors. eta vs tors. theta energy: -166.460 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1917.687755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.687755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.946208 (E_RNA) where: Base-Base interactions energy: -1386.375 where: short stacking energy: -575.822 Base-Backbone interact. energy: 6.433 local terms energy: -548.004115 where: bonds (distance) C4'-P energy: -88.760 bonds (distance) P-C4' energy: -102.997 flat angles C4'-P-C4' energy: -118.823 flat angles P-C4'-P energy: -80.055 tors. eta vs tors. theta energy: -157.370 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: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1888.626780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.626780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.864797 (E_RNA) where: Base-Base interactions energy: -1355.900 where: short stacking energy: -579.111 Base-Backbone interact. energy: -2.471 local terms energy: -539.494065 where: bonds (distance) C4'-P energy: -99.462 bonds (distance) P-C4' energy: -105.570 flat angles C4'-P-C4' energy: -114.670 flat angles P-C4'-P energy: -66.061 tors. eta vs tors. theta energy: -153.731 Dist. restrs. and SS energy: 9.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1786.180115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.180115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.940006 (E_RNA) where: Base-Base interactions energy: -1283.263 where: short stacking energy: -520.139 Base-Backbone interact. energy: -1.468 local terms energy: -509.208169 where: bonds (distance) C4'-P energy: -89.509 bonds (distance) P-C4' energy: -102.002 flat angles C4'-P-C4' energy: -109.884 flat angles P-C4'-P energy: -82.718 tors. eta vs tors. theta energy: -125.095 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1710.105464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.105464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.287213 (E_RNA) where: Base-Base interactions energy: -1241.294 where: short stacking energy: -534.739 Base-Backbone interact. energy: -3.706 local terms energy: -477.287105 where: bonds (distance) C4'-P energy: -83.948 bonds (distance) P-C4' energy: -95.589 flat angles C4'-P-C4' energy: -112.018 flat angles P-C4'-P energy: -61.608 tors. eta vs tors. theta energy: -124.124 Dist. restrs. and SS energy: 12.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1711.237319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.237319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.780270 (E_RNA) where: Base-Base interactions energy: -1243.456 where: short stacking energy: -505.773 Base-Backbone interact. energy: 5.632 local terms energy: -480.957065 where: bonds (distance) C4'-P energy: -89.206 bonds (distance) P-C4' energy: -109.987 flat angles C4'-P-C4' energy: -92.883 flat angles P-C4'-P energy: -61.235 tors. eta vs tors. theta energy: -127.646 Dist. restrs. and SS energy: 7.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1528.754847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.754847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.776736 (E_RNA) where: Base-Base interactions energy: -1079.568 where: short stacking energy: -442.441 Base-Backbone interact. energy: -2.223 local terms energy: -453.985799 where: bonds (distance) C4'-P energy: -86.746 bonds (distance) P-C4' energy: -83.300 flat angles C4'-P-C4' energy: -96.415 flat angles P-C4'-P energy: -84.582 tors. eta vs tors. theta energy: -102.944 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1410.391093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.391093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.166920 (E_RNA) where: Base-Base interactions energy: -1019.327 where: short stacking energy: -447.862 Base-Backbone interact. energy: 0.287 local terms energy: -411.127655 where: bonds (distance) C4'-P energy: -67.122 bonds (distance) P-C4' energy: -97.780 flat angles C4'-P-C4' energy: -79.280 flat angles P-C4'-P energy: -64.796 tors. eta vs tors. theta energy: -102.150 Dist. restrs. and SS energy: 19.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2175.702271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.702271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.005214 (E_RNA) where: Base-Base interactions energy: -1577.959 where: short stacking energy: -635.560 Base-Backbone interact. energy: -1.317 local terms energy: -599.728973 where: bonds (distance) C4'-P energy: -111.665 bonds (distance) P-C4' energy: -103.422 flat angles C4'-P-C4' energy: -121.285 flat angles P-C4'-P energy: -101.176 tors. eta vs tors. theta energy: -162.181 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2113.366833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.366833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.346762 (E_RNA) where: Base-Base interactions energy: -1546.798 where: short stacking energy: -626.905 Base-Backbone interact. energy: 0.004 local terms energy: -568.553580 where: bonds (distance) C4'-P energy: -88.858 bonds (distance) P-C4' energy: -108.452 flat angles C4'-P-C4' energy: -124.647 flat angles P-C4'-P energy: -85.229 tors. eta vs tors. theta energy: -161.367 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2007.266622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.266622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.415498 (E_RNA) where: Base-Base interactions energy: -1462.390 where: short stacking energy: -606.858 Base-Backbone interact. energy: -1.739 local terms energy: -547.286865 where: bonds (distance) C4'-P energy: -95.934 bonds (distance) P-C4' energy: -101.648 flat angles C4'-P-C4' energy: -118.212 flat angles P-C4'-P energy: -80.241 tors. eta vs tors. theta energy: -151.252 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1908.050572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.050572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.426885 (E_RNA) where: Base-Base interactions energy: -1374.328 where: short stacking energy: -566.741 Base-Backbone interact. energy: 3.997 local terms energy: -546.095681 where: bonds (distance) C4'-P energy: -94.597 bonds (distance) P-C4' energy: -95.179 flat angles C4'-P-C4' energy: -119.793 flat angles P-C4'-P energy: -80.701 tors. eta vs tors. theta energy: -155.826 Dist. restrs. and SS energy: 8.376 (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: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1869.798182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.798182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.529424 (E_RNA) where: Base-Base interactions energy: -1309.045 where: short stacking energy: -547.666 Base-Backbone interact. energy: -3.671 local terms energy: -560.812979 where: bonds (distance) C4'-P energy: -94.807 bonds (distance) P-C4' energy: -108.166 flat angles C4'-P-C4' energy: -126.734 flat angles P-C4'-P energy: -83.649 tors. eta vs tors. theta energy: -147.456 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1772.336393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.336393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.115990 (E_RNA) where: Base-Base interactions energy: -1275.771 where: short stacking energy: -533.825 Base-Backbone interact. energy: 0.714 local terms energy: -505.059333 where: bonds (distance) C4'-P energy: -84.996 bonds (distance) P-C4' energy: -95.499 flat angles C4'-P-C4' energy: -106.686 flat angles P-C4'-P energy: -74.341 tors. eta vs tors. theta energy: -143.538 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: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1697.139996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.139996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.555139 (E_RNA) where: Base-Base interactions energy: -1208.340 where: short stacking energy: -516.374 Base-Backbone interact. energy: 3.254 local terms energy: -500.469244 where: bonds (distance) C4'-P energy: -89.146 bonds (distance) P-C4' energy: -94.549 flat angles C4'-P-C4' energy: -105.877 flat angles P-C4'-P energy: -81.320 tors. eta vs tors. theta energy: -129.577 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1703.196417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.196417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.314419 (E_RNA) where: Base-Base interactions energy: -1232.347 where: short stacking energy: -508.069 Base-Backbone interact. energy: 2.606 local terms energy: -479.574023 where: bonds (distance) C4'-P energy: -96.271 bonds (distance) P-C4' energy: -83.065 flat angles C4'-P-C4' energy: -102.182 flat angles P-C4'-P energy: -71.413 tors. eta vs tors. theta energy: -126.643 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1501.434759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.434759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.221389 (E_RNA) where: Base-Base interactions energy: -1099.159 where: short stacking energy: -434.224 Base-Backbone interact. energy: 2.882 local terms energy: -413.944990 where: bonds (distance) C4'-P energy: -67.480 bonds (distance) P-C4' energy: -83.802 flat angles C4'-P-C4' energy: -105.245 flat angles P-C4'-P energy: -65.637 tors. eta vs tors. theta energy: -91.781 Dist. restrs. and SS energy: 8.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1410.309509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.309509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.254318 (E_RNA) where: Base-Base interactions energy: -1002.635 where: short stacking energy: -422.459 Base-Backbone interact. energy: -2.271 local terms energy: -417.348511 where: bonds (distance) C4'-P energy: -62.067 bonds (distance) P-C4' energy: -93.060 flat angles C4'-P-C4' energy: -101.630 flat angles P-C4'-P energy: -60.854 tors. eta vs tors. theta energy: -99.737 Dist. restrs. and SS energy: 11.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2168.285678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.285678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.684085 (E_RNA) where: Base-Base interactions energy: -1557.806 where: short stacking energy: -619.547 Base-Backbone interact. energy: -3.580 local terms energy: -609.298321 where: bonds (distance) C4'-P energy: -105.735 bonds (distance) P-C4' energy: -108.207 flat angles C4'-P-C4' energy: -131.441 flat angles P-C4'-P energy: -93.593 tors. eta vs tors. theta energy: -170.321 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2108.430283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.430283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.553222 (E_RNA) where: Base-Base interactions energy: -1529.557 where: short stacking energy: -636.687 Base-Backbone interact. energy: -0.965 local terms energy: -579.030951 where: bonds (distance) C4'-P energy: -108.254 bonds (distance) P-C4' energy: -99.639 flat angles C4'-P-C4' energy: -116.057 flat angles P-C4'-P energy: -83.575 tors. eta vs tors. theta energy: -171.507 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2025.284881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.284881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.378809 (E_RNA) where: Base-Base interactions energy: -1479.379 where: short stacking energy: -615.121 Base-Backbone interact. energy: -0.390 local terms energy: -549.609636 where: bonds (distance) C4'-P energy: -91.553 bonds (distance) P-C4' energy: -109.689 flat angles C4'-P-C4' energy: -116.537 flat angles P-C4'-P energy: -75.715 tors. eta vs tors. theta energy: -156.115 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: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1950.577831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.577831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.029881 (E_RNA) where: Base-Base interactions energy: -1404.037 where: short stacking energy: -565.554 Base-Backbone interact. energy: -2.667 local terms energy: -548.325457 where: bonds (distance) C4'-P energy: -91.876 bonds (distance) P-C4' energy: -111.634 flat angles C4'-P-C4' energy: -115.119 flat angles P-C4'-P energy: -79.876 tors. eta vs tors. theta energy: -149.820 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1890.937134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.937134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.401647 (E_RNA) where: Base-Base interactions energy: -1375.298 where: short stacking energy: -577.093 Base-Backbone interact. energy: -2.673 local terms energy: -518.430429 where: bonds (distance) C4'-P energy: -93.711 bonds (distance) P-C4' energy: -86.959 flat angles C4'-P-C4' energy: -126.856 flat angles P-C4'-P energy: -71.980 tors. eta vs tors. theta energy: -138.925 Dist. restrs. and SS energy: 5.465 (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: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1752.716005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.716005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.687526 (E_RNA) where: Base-Base interactions energy: -1276.921 where: short stacking energy: -540.119 Base-Backbone interact. energy: -0.193 local terms energy: -484.573681 where: bonds (distance) C4'-P energy: -76.159 bonds (distance) P-C4' energy: -85.238 flat angles C4'-P-C4' energy: -118.300 flat angles P-C4'-P energy: -78.415 tors. eta vs tors. theta energy: -126.462 Dist. restrs. and SS energy: 8.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1757.277664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.277664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.785797 (E_RNA) where: Base-Base interactions energy: -1249.460 where: short stacking energy: -529.360 Base-Backbone interact. energy: -1.354 local terms energy: -518.972213 where: bonds (distance) C4'-P energy: -102.921 bonds (distance) P-C4' energy: -104.491 flat angles C4'-P-C4' energy: -106.452 flat angles P-C4'-P energy: -72.263 tors. eta vs tors. theta energy: -132.845 Dist. restrs. and SS energy: 12.508 (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: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1652.399442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.399442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.053031 (E_RNA) where: Base-Base interactions energy: -1190.479 where: short stacking energy: -500.803 Base-Backbone interact. energy: 0.015 local terms energy: -466.588210 where: bonds (distance) C4'-P energy: -71.271 bonds (distance) P-C4' energy: -86.406 flat angles C4'-P-C4' energy: -109.822 flat angles P-C4'-P energy: -70.444 tors. eta vs tors. theta energy: -128.645 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1435.335877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.335877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.456095 (E_RNA) where: Base-Base interactions energy: -1010.160 where: short stacking energy: -425.482 Base-Backbone interact. energy: -2.532 local terms energy: -435.764056 where: bonds (distance) C4'-P energy: -88.552 bonds (distance) P-C4' energy: -101.862 flat angles C4'-P-C4' energy: -77.295 flat angles P-C4'-P energy: -69.877 tors. eta vs tors. theta energy: -98.178 Dist. restrs. and SS energy: 13.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1506.931689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.931689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.047256 (E_RNA) where: Base-Base interactions energy: -1047.989 where: short stacking energy: -449.794 Base-Backbone interact. energy: 4.386 local terms energy: -476.444260 where: bonds (distance) C4'-P energy: -82.296 bonds (distance) P-C4' energy: -93.626 flat angles C4'-P-C4' energy: -110.203 flat angles P-C4'-P energy: -75.184 tors. eta vs tors. theta energy: -115.136 Dist. restrs. and SS energy: 13.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2162.853614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.853614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.108279 (E_RNA) where: Base-Base interactions energy: -1560.573 where: short stacking energy: -651.000 Base-Backbone interact. energy: -2.287 local terms energy: -601.248574 where: bonds (distance) C4'-P energy: -98.050 bonds (distance) P-C4' energy: -107.781 flat angles C4'-P-C4' energy: -130.540 flat angles P-C4'-P energy: -90.616 tors. eta vs tors. theta energy: -174.262 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2133.155602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.155602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.918374 (E_RNA) where: Base-Base interactions energy: -1533.889 where: short stacking energy: -645.267 Base-Backbone interact. energy: -2.607 local terms energy: -599.422694 where: bonds (distance) C4'-P energy: -107.213 bonds (distance) P-C4' energy: -106.679 flat angles C4'-P-C4' energy: -122.165 flat angles P-C4'-P energy: -96.687 tors. eta vs tors. theta energy: -166.679 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1984.679618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.679618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.645697 (E_RNA) where: Base-Base interactions energy: -1440.993 where: short stacking energy: -556.006 Base-Backbone interact. energy: -2.727 local terms energy: -545.925664 where: bonds (distance) C4'-P energy: -104.144 bonds (distance) P-C4' energy: -100.429 flat angles C4'-P-C4' energy: -127.012 flat angles P-C4'-P energy: -88.212 tors. eta vs tors. theta energy: -126.127 Dist. restrs. and SS energy: 4.966 (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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1951.919234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.919234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.532994 (E_RNA) where: Base-Base interactions energy: -1417.492 where: short stacking energy: -560.015 Base-Backbone interact. energy: -3.168 local terms energy: -534.872673 where: bonds (distance) C4'-P energy: -95.301 bonds (distance) P-C4' energy: -100.988 flat angles C4'-P-C4' energy: -114.561 flat angles P-C4'-P energy: -82.005 tors. eta vs tors. theta energy: -142.018 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1885.410912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.410912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.453913 (E_RNA) where: Base-Base interactions energy: -1344.437 where: short stacking energy: -554.968 Base-Backbone interact. energy: -1.036 local terms energy: -544.980225 where: bonds (distance) C4'-P energy: -96.199 bonds (distance) P-C4' energy: -113.109 flat angles C4'-P-C4' energy: -111.310 flat angles P-C4'-P energy: -68.460 tors. eta vs tors. theta energy: -155.903 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1820.291528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.291528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.431656 (E_RNA) where: Base-Base interactions energy: -1323.151 where: short stacking energy: -533.098 Base-Backbone interact. energy: 0.144 local terms energy: -511.425215 where: bonds (distance) C4'-P energy: -84.973 bonds (distance) P-C4' energy: -106.156 flat angles C4'-P-C4' energy: -121.767 flat angles P-C4'-P energy: -66.282 tors. eta vs tors. theta energy: -132.247 Dist. restrs. and SS energy: 14.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1757.255325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.255325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.808488 (E_RNA) where: Base-Base interactions energy: -1254.743 where: short stacking energy: -509.362 Base-Backbone interact. energy: -2.058 local terms energy: -506.007678 where: bonds (distance) C4'-P energy: -96.188 bonds (distance) P-C4' energy: -98.624 flat angles C4'-P-C4' energy: -115.596 flat angles P-C4'-P energy: -68.038 tors. eta vs tors. theta energy: -127.561 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1613.816719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.816719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.371118 (E_RNA) where: Base-Base interactions energy: -1159.744 where: short stacking energy: -492.692 Base-Backbone interact. energy: -0.566 local terms energy: -466.060511 where: bonds (distance) C4'-P energy: -99.382 bonds (distance) P-C4' energy: -76.861 flat angles C4'-P-C4' energy: -103.401 flat angles P-C4'-P energy: -63.610 tors. eta vs tors. theta energy: -122.807 Dist. restrs. and SS energy: 12.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1441.516977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.516977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.288438 (E_RNA) where: Base-Base interactions energy: -1027.947 where: short stacking energy: -419.535 Base-Backbone interact. energy: 1.089 local terms energy: -425.430637 where: bonds (distance) C4'-P energy: -80.910 bonds (distance) P-C4' energy: -84.462 flat angles C4'-P-C4' energy: -96.017 flat angles P-C4'-P energy: -69.977 tors. eta vs tors. theta energy: -94.065 Dist. restrs. and SS energy: 10.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1452.363421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.363421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.830694 (E_RNA) where: Base-Base interactions energy: -1054.096 where: short stacking energy: -419.861 Base-Backbone interact. energy: 0.515 local terms energy: -410.250314 where: bonds (distance) C4'-P energy: -73.301 bonds (distance) P-C4' energy: -87.919 flat angles C4'-P-C4' energy: -104.895 flat angles P-C4'-P energy: -53.192 tors. eta vs tors. theta energy: -90.943 Dist. restrs. and SS energy: 11.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2170.938222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.938222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.630821 (E_RNA) where: Base-Base interactions energy: -1579.841 where: short stacking energy: -674.247 Base-Backbone interact. energy: 0.317 local terms energy: -593.106598 where: bonds (distance) C4'-P energy: -111.857 bonds (distance) P-C4' energy: -100.538 flat angles C4'-P-C4' energy: -123.969 flat angles P-C4'-P energy: -88.220 tors. eta vs tors. theta energy: -168.522 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: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2125.972139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.972139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.732518 (E_RNA) where: Base-Base interactions energy: -1549.564 where: short stacking energy: -637.053 Base-Backbone interact. energy: -2.804 local terms energy: -576.364348 where: bonds (distance) C4'-P energy: -108.602 bonds (distance) P-C4' energy: -101.051 flat angles C4'-P-C4' energy: -125.875 flat angles P-C4'-P energy: -79.189 tors. eta vs tors. theta energy: -161.647 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2006.338374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.338374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.017719 (E_RNA) where: Base-Base interactions energy: -1426.416 where: short stacking energy: -589.099 Base-Backbone interact. energy: -1.237 local terms energy: -585.364886 where: bonds (distance) C4'-P energy: -106.933 bonds (distance) P-C4' energy: -107.069 flat angles C4'-P-C4' energy: -129.522 flat angles P-C4'-P energy: -77.897 tors. eta vs tors. theta energy: -163.944 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: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1971.922234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.922234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.080704 (E_RNA) where: Base-Base interactions energy: -1454.978 where: short stacking energy: -581.309 Base-Backbone interact. energy: 0.086 local terms energy: -520.188548 where: bonds (distance) C4'-P energy: -92.482 bonds (distance) P-C4' energy: -98.932 flat angles C4'-P-C4' energy: -104.781 flat angles P-C4'-P energy: -82.119 tors. eta vs tors. theta energy: -141.873 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: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1870.738420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.738420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.570983 (E_RNA) where: Base-Base interactions energy: -1358.311 where: short stacking energy: -537.807 Base-Backbone interact. energy: 1.339 local terms energy: -521.599345 where: bonds (distance) C4'-P energy: -88.352 bonds (distance) P-C4' energy: -95.453 flat angles C4'-P-C4' energy: -119.272 flat angles P-C4'-P energy: -79.521 tors. eta vs tors. theta energy: -139.002 Dist. restrs. and SS energy: 7.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1809.350759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.350759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.036341 (E_RNA) where: Base-Base interactions energy: -1312.973 where: short stacking energy: -525.870 Base-Backbone interact. energy: 0.934 local terms energy: -500.996992 where: bonds (distance) C4'-P energy: -89.625 bonds (distance) P-C4' energy: -95.532 flat angles C4'-P-C4' energy: -111.137 flat angles P-C4'-P energy: -62.569 tors. eta vs tors. theta energy: -142.134 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1728.615432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.615432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.426805 (E_RNA) where: Base-Base interactions energy: -1230.878 where: short stacking energy: -540.003 Base-Backbone interact. energy: -2.476 local terms energy: -506.072865 where: bonds (distance) C4'-P energy: -102.907 bonds (distance) P-C4' energy: -97.283 flat angles C4'-P-C4' energy: -118.027 flat angles P-C4'-P energy: -48.903 tors. eta vs tors. theta energy: -138.952 Dist. restrs. and SS energy: 10.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1647.588706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.588706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.077616 (E_RNA) where: Base-Base interactions energy: -1172.761 where: short stacking energy: -476.361 Base-Backbone interact. energy: -4.010 local terms energy: -474.306409 where: bonds (distance) C4'-P energy: -87.814 bonds (distance) P-C4' energy: -91.496 flat angles C4'-P-C4' energy: -104.575 flat angles P-C4'-P energy: -70.873 tors. eta vs tors. theta energy: -119.548 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1541.829899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.829899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.772437 (E_RNA) where: Base-Base interactions energy: -1113.308 where: short stacking energy: -490.222 Base-Backbone interact. energy: -0.665 local terms energy: -438.799697 where: bonds (distance) C4'-P energy: -81.402 bonds (distance) P-C4' energy: -92.238 flat angles C4'-P-C4' energy: -99.759 flat angles P-C4'-P energy: -61.915 tors. eta vs tors. theta energy: -103.486 Dist. restrs. and SS energy: 10.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1419.408182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.408182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.958574 (E_RNA) where: Base-Base interactions energy: -1025.723 where: short stacking energy: -430.541 Base-Backbone interact. energy: 4.116 local terms energy: -413.350660 where: bonds (distance) C4'-P energy: -73.788 bonds (distance) P-C4' energy: -101.448 flat angles C4'-P-C4' energy: -98.183 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -100.079 Dist. restrs. and SS energy: 15.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2172.154560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.154560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.838236 (E_RNA) where: Base-Base interactions energy: -1558.439 where: short stacking energy: -656.417 Base-Backbone interact. energy: -1.646 local terms energy: -613.753678 where: bonds (distance) C4'-P energy: -105.748 bonds (distance) P-C4' energy: -114.358 flat angles C4'-P-C4' energy: -130.137 flat angles P-C4'-P energy: -93.918 tors. eta vs tors. theta energy: -169.592 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: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2140.831304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.831304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.197593 (E_RNA) where: Base-Base interactions energy: -1552.146 where: short stacking energy: -648.269 Base-Backbone interact. energy: -1.554 local terms energy: -589.497171 where: bonds (distance) C4'-P energy: -107.269 bonds (distance) P-C4' energy: -110.708 flat angles C4'-P-C4' energy: -122.435 flat angles P-C4'-P energy: -85.157 tors. eta vs tors. theta energy: -163.929 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1982.485736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.485736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.822848 (E_RNA) where: Base-Base interactions energy: -1421.878 where: short stacking energy: -574.172 Base-Backbone interact. energy: -1.088 local terms energy: -567.856749 where: bonds (distance) C4'-P energy: -105.821 bonds (distance) P-C4' energy: -102.407 flat angles C4'-P-C4' energy: -134.241 flat angles P-C4'-P energy: -77.026 tors. eta vs tors. theta energy: -148.361 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1917.472299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.472299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.982350 (E_RNA) where: Base-Base interactions energy: -1395.888 where: short stacking energy: -566.956 Base-Backbone interact. energy: -2.796 local terms energy: -522.298120 where: bonds (distance) C4'-P energy: -94.228 bonds (distance) P-C4' energy: -102.309 flat angles C4'-P-C4' energy: -124.088 flat angles P-C4'-P energy: -59.271 tors. eta vs tors. theta energy: -142.402 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: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1852.160741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.160741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.299850 (E_RNA) where: Base-Base interactions energy: -1354.516 where: short stacking energy: -560.462 Base-Backbone interact. energy: -1.589 local terms energy: -498.194497 where: bonds (distance) C4'-P energy: -79.123 bonds (distance) P-C4' energy: -88.094 flat angles C4'-P-C4' energy: -109.559 flat angles P-C4'-P energy: -82.097 tors. eta vs tors. theta energy: -139.322 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: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1840.128823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.128823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.614660 (E_RNA) where: Base-Base interactions energy: -1339.283 where: short stacking energy: -550.382 Base-Backbone interact. energy: -0.937 local terms energy: -502.394904 where: bonds (distance) C4'-P energy: -86.857 bonds (distance) P-C4' energy: -102.700 flat angles C4'-P-C4' energy: -109.818 flat angles P-C4'-P energy: -62.476 tors. eta vs tors. theta energy: -140.544 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1669.207273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.207273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.539045 (E_RNA) where: Base-Base interactions energy: -1199.121 where: short stacking energy: -503.771 Base-Backbone interact. energy: -1.842 local terms energy: -477.575786 where: bonds (distance) C4'-P energy: -99.190 bonds (distance) P-C4' energy: -100.557 flat angles C4'-P-C4' energy: -88.322 flat angles P-C4'-P energy: -70.859 tors. eta vs tors. theta energy: -118.648 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1712.415759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.415759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.148100 (E_RNA) where: Base-Base interactions energy: -1226.793 where: short stacking energy: -510.693 Base-Backbone interact. energy: 0.177 local terms energy: -490.531904 where: bonds (distance) C4'-P energy: -76.358 bonds (distance) P-C4' energy: -100.740 flat angles C4'-P-C4' energy: -101.492 flat angles P-C4'-P energy: -83.208 tors. eta vs tors. theta energy: -128.734 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: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1505.096174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.096174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.862685 (E_RNA) where: Base-Base interactions energy: -1075.763 where: short stacking energy: -447.516 Base-Backbone interact. energy: -0.103 local terms energy: -440.996132 where: bonds (distance) C4'-P energy: -79.290 bonds (distance) P-C4' energy: -82.246 flat angles C4'-P-C4' energy: -101.006 flat angles P-C4'-P energy: -73.639 tors. eta vs tors. theta energy: -104.815 Dist. restrs. and SS energy: 11.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1400.853134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.853134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.911255 (E_RNA) where: Base-Base interactions energy: -995.415 where: short stacking energy: -400.335 Base-Backbone interact. energy: 4.396 local terms energy: -422.891955 where: bonds (distance) C4'-P energy: -87.126 bonds (distance) P-C4' energy: -97.075 flat angles C4'-P-C4' energy: -97.448 flat angles P-C4'-P energy: -51.978 tors. eta vs tors. theta energy: -89.265 Dist. restrs. and SS energy: 13.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2173.930351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.930351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.328916 (E_RNA) where: Base-Base interactions energy: -1581.615 where: short stacking energy: -662.726 Base-Backbone interact. energy: -2.058 local terms energy: -591.656469 where: bonds (distance) C4'-P energy: -105.360 bonds (distance) P-C4' energy: -106.945 flat angles C4'-P-C4' energy: -125.601 flat angles P-C4'-P energy: -84.913 tors. eta vs tors. theta energy: -168.837 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: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2111.613275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.613275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.733015 (E_RNA) where: Base-Base interactions energy: -1515.047 where: short stacking energy: -635.829 Base-Backbone interact. energy: -2.821 local terms energy: -595.864797 where: bonds (distance) C4'-P energy: -113.057 bonds (distance) P-C4' energy: -111.320 flat angles C4'-P-C4' energy: -133.797 flat angles P-C4'-P energy: -80.450 tors. eta vs tors. theta energy: -157.241 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: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2022.516267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.516267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.032309 (E_RNA) where: Base-Base interactions energy: -1463.627 where: short stacking energy: -597.185 Base-Backbone interact. energy: -2.823 local terms energy: -561.582990 where: bonds (distance) C4'-P energy: -94.421 bonds (distance) P-C4' energy: -105.752 flat angles C4'-P-C4' energy: -126.492 flat angles P-C4'-P energy: -82.819 tors. eta vs tors. theta energy: -152.098 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1935.328912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.328912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.714719 (E_RNA) where: Base-Base interactions energy: -1404.431 where: short stacking energy: -576.416 Base-Backbone interact. energy: 1.884 local terms energy: -539.167590 where: bonds (distance) C4'-P energy: -98.711 bonds (distance) P-C4' energy: -110.102 flat angles C4'-P-C4' energy: -123.072 flat angles P-C4'-P energy: -68.356 tors. eta vs tors. theta energy: -138.927 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: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1910.994371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.994371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.013018 (E_RNA) where: Base-Base interactions energy: -1380.835 where: short stacking energy: -569.563 Base-Backbone interact. energy: -0.998 local terms energy: -532.179642 where: bonds (distance) C4'-P energy: -87.600 bonds (distance) P-C4' energy: -91.309 flat angles C4'-P-C4' energy: -126.535 flat angles P-C4'-P energy: -81.598 tors. eta vs tors. theta energy: -145.137 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1830.407006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.407006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.359710 (E_RNA) where: Base-Base interactions energy: -1300.357 where: short stacking energy: -526.569 Base-Backbone interact. energy: -0.678 local terms energy: -534.324939 where: bonds (distance) C4'-P energy: -109.612 bonds (distance) P-C4' energy: -108.902 flat angles C4'-P-C4' energy: -110.366 flat angles P-C4'-P energy: -72.856 tors. eta vs tors. theta energy: -132.589 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1675.917311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.917311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.052488 (E_RNA) where: Base-Base interactions energy: -1200.137 where: short stacking energy: -497.993 Base-Backbone interact. energy: 0.740 local terms energy: -479.655787 where: bonds (distance) C4'-P energy: -94.480 bonds (distance) P-C4' energy: -83.078 flat angles C4'-P-C4' energy: -108.647 flat angles P-C4'-P energy: -75.653 tors. eta vs tors. theta energy: -117.798 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1657.687396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.687396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.797699 (E_RNA) where: Base-Base interactions energy: -1209.167 where: short stacking energy: -499.121 Base-Backbone interact. energy: 2.791 local terms energy: -458.421680 where: bonds (distance) C4'-P energy: -69.215 bonds (distance) P-C4' energy: -108.506 flat angles C4'-P-C4' energy: -96.294 flat angles P-C4'-P energy: -72.581 tors. eta vs tors. theta energy: -111.826 Dist. restrs. and SS energy: 7.110 (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: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1509.640396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.640396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.067672 (E_RNA) where: Base-Base interactions energy: -1075.249 where: short stacking energy: -447.799 Base-Backbone interact. energy: -1.566 local terms energy: -449.252122 where: bonds (distance) C4'-P energy: -70.189 bonds (distance) P-C4' energy: -112.018 flat angles C4'-P-C4' energy: -98.696 flat angles P-C4'-P energy: -56.900 tors. eta vs tors. theta energy: -111.449 Dist. restrs. and SS energy: 16.427 (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: 124 Temperature: 1.350000 Total energy: -1425.099641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.099641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.939289 (E_RNA) where: Base-Base interactions energy: -1012.256 where: short stacking energy: -419.272 Base-Backbone interact. energy: 0.138 local terms energy: -429.821451 where: bonds (distance) C4'-P energy: -92.218 bonds (distance) P-C4' energy: -93.360 flat angles C4'-P-C4' energy: -77.101 flat angles P-C4'-P energy: -69.598 tors. eta vs tors. theta energy: -97.545 Dist. restrs. and SS energy: 16.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2183.911151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.911151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.662842 (E_RNA) where: Base-Base interactions energy: -1581.221 where: short stacking energy: -663.024 Base-Backbone interact. energy: 0.215 local terms energy: -605.656504 where: bonds (distance) C4'-P energy: -112.838 bonds (distance) P-C4' energy: -106.968 flat angles C4'-P-C4' energy: -126.310 flat angles P-C4'-P energy: -90.828 tors. eta vs tors. theta energy: -168.714 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2126.210441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.210441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.503719 (E_RNA) where: Base-Base interactions energy: -1548.804 where: short stacking energy: -638.185 Base-Backbone interact. energy: -3.127 local terms energy: -576.571909 where: bonds (distance) C4'-P energy: -103.303 bonds (distance) P-C4' energy: -112.272 flat angles C4'-P-C4' energy: -122.004 flat angles P-C4'-P energy: -76.736 tors. eta vs tors. theta energy: -162.256 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2022.151903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.151903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.162593 (E_RNA) where: Base-Base interactions energy: -1458.521 where: short stacking energy: -594.739 Base-Backbone interact. energy: -0.003 local terms energy: -568.638948 where: bonds (distance) C4'-P energy: -105.591 bonds (distance) P-C4' energy: -103.652 flat angles C4'-P-C4' energy: -121.923 flat angles P-C4'-P energy: -81.672 tors. eta vs tors. theta energy: -155.802 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2006.711198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.711198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.575041 (E_RNA) where: Base-Base interactions energy: -1442.548 where: short stacking energy: -570.031 Base-Backbone interact. energy: -3.333 local terms energy: -562.694016 where: bonds (distance) C4'-P energy: -107.778 bonds (distance) P-C4' energy: -101.299 flat angles C4'-P-C4' energy: -119.741 flat angles P-C4'-P energy: -81.353 tors. eta vs tors. theta energy: -152.522 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1870.824136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.824136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.243028 (E_RNA) where: Base-Base interactions energy: -1353.032 where: short stacking energy: -555.283 Base-Backbone interact. energy: -0.887 local terms energy: -527.323563 where: bonds (distance) C4'-P energy: -98.826 bonds (distance) P-C4' energy: -88.218 flat angles C4'-P-C4' energy: -118.186 flat angles P-C4'-P energy: -82.502 tors. eta vs tors. theta energy: -139.592 Dist. restrs. and SS energy: 10.419 (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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1857.416957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.416957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.279584 (E_RNA) where: Base-Base interactions energy: -1335.192 where: short stacking energy: -551.617 Base-Backbone interact. energy: -3.310 local terms energy: -521.777227 where: bonds (distance) C4'-P energy: -93.123 bonds (distance) P-C4' energy: -107.777 flat angles C4'-P-C4' energy: -117.443 flat angles P-C4'-P energy: -67.557 tors. eta vs tors. theta energy: -135.878 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1701.339097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.339097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.542128 (E_RNA) where: Base-Base interactions energy: -1243.968 where: short stacking energy: -519.044 Base-Backbone interact. energy: 5.512 local terms energy: -469.086357 where: bonds (distance) C4'-P energy: -88.986 bonds (distance) P-C4' energy: -75.212 flat angles C4'-P-C4' energy: -102.266 flat angles P-C4'-P energy: -64.867 tors. eta vs tors. theta energy: -137.756 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1664.321556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.321556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.604628 (E_RNA) where: Base-Base interactions energy: -1198.970 where: short stacking energy: -499.102 Base-Backbone interact. energy: 1.833 local terms energy: -474.468209 where: bonds (distance) C4'-P energy: -85.945 bonds (distance) P-C4' energy: -100.890 flat angles C4'-P-C4' energy: -103.284 flat angles P-C4'-P energy: -62.801 tors. eta vs tors. theta energy: -121.548 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1536.745518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.745518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.410885 (E_RNA) where: Base-Base interactions energy: -1079.065 where: short stacking energy: -459.490 Base-Backbone interact. energy: -3.350 local terms energy: -462.995647 where: bonds (distance) C4'-P energy: -79.668 bonds (distance) P-C4' energy: -100.185 flat angles C4'-P-C4' energy: -112.152 flat angles P-C4'-P energy: -62.985 tors. eta vs tors. theta energy: -108.006 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1413.304323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.304323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.545395 (E_RNA) where: Base-Base interactions energy: -982.788 where: short stacking energy: -414.640 Base-Backbone interact. energy: 3.190 local terms energy: -455.947890 where: bonds (distance) C4'-P energy: -78.455 bonds (distance) P-C4' energy: -101.172 flat angles C4'-P-C4' energy: -102.890 flat angles P-C4'-P energy: -72.329 tors. eta vs tors. theta energy: -101.102 Dist. restrs. and SS energy: 22.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2189.578167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.578167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.709582 (E_RNA) where: Base-Base interactions energy: -1590.782 where: short stacking energy: -663.419 Base-Backbone interact. energy: -2.419 local terms energy: -598.508345 where: bonds (distance) C4'-P energy: -111.103 bonds (distance) P-C4' energy: -107.850 flat angles C4'-P-C4' energy: -124.672 flat angles P-C4'-P energy: -83.985 tors. eta vs tors. theta energy: -170.899 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: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2119.731696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.731696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.283171 (E_RNA) where: Base-Base interactions energy: -1510.203 where: short stacking energy: -631.965 Base-Backbone interact. energy: 1.695 local terms energy: -612.775182 where: bonds (distance) C4'-P energy: -116.697 bonds (distance) P-C4' energy: -115.236 flat angles C4'-P-C4' energy: -127.729 flat angles P-C4'-P energy: -88.170 tors. eta vs tors. theta energy: -164.943 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: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2027.325830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.325830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.795818 (E_RNA) where: Base-Base interactions energy: -1438.012 where: short stacking energy: -604.899 Base-Backbone interact. energy: -2.916 local terms energy: -589.868236 where: bonds (distance) C4'-P energy: -101.089 bonds (distance) P-C4' energy: -116.647 flat angles C4'-P-C4' energy: -133.130 flat angles P-C4'-P energy: -75.682 tors. eta vs tors. theta energy: -163.320 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: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1987.598596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.598596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.425720 (E_RNA) where: Base-Base interactions energy: -1425.137 where: short stacking energy: -584.897 Base-Backbone interact. energy: -2.126 local terms energy: -562.163301 where: bonds (distance) C4'-P energy: -85.035 bonds (distance) P-C4' energy: -117.605 flat angles C4'-P-C4' energy: -125.567 flat angles P-C4'-P energy: -79.273 tors. eta vs tors. theta energy: -154.683 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1841.201151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.201151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.064257 (E_RNA) where: Base-Base interactions energy: -1323.403 where: short stacking energy: -572.154 Base-Backbone interact. energy: -2.836 local terms energy: -524.825868 where: bonds (distance) C4'-P energy: -101.648 bonds (distance) P-C4' energy: -101.573 flat angles C4'-P-C4' energy: -118.966 flat angles P-C4'-P energy: -72.740 tors. eta vs tors. theta energy: -129.899 Dist. restrs. and SS energy: 9.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1801.371473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.371473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.338155 (E_RNA) where: Base-Base interactions energy: -1298.538 where: short stacking energy: -523.791 Base-Backbone interact. energy: 0.452 local terms energy: -508.252675 where: bonds (distance) C4'-P energy: -85.394 bonds (distance) P-C4' energy: -99.659 flat angles C4'-P-C4' energy: -112.377 flat angles P-C4'-P energy: -67.498 tors. eta vs tors. theta energy: -143.324 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1699.363621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.363621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.061208 (E_RNA) where: Base-Base interactions energy: -1223.834 where: short stacking energy: -493.586 Base-Backbone interact. energy: -3.759 local terms energy: -476.468021 where: bonds (distance) C4'-P energy: -101.286 bonds (distance) P-C4' energy: -88.393 flat angles C4'-P-C4' energy: -112.101 flat angles P-C4'-P energy: -60.912 tors. eta vs tors. theta energy: -113.776 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: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1644.463607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.463607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.964726 (E_RNA) where: Base-Base interactions energy: -1183.991 where: short stacking energy: -484.811 Base-Backbone interact. energy: 5.342 local terms energy: -472.315329 where: bonds (distance) C4'-P energy: -99.814 bonds (distance) P-C4' energy: -93.411 flat angles C4'-P-C4' energy: -89.974 flat angles P-C4'-P energy: -73.183 tors. eta vs tors. theta energy: -115.934 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1547.757585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.757585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.317982 (E_RNA) where: Base-Base interactions energy: -1104.814 where: short stacking energy: -461.534 Base-Backbone interact. energy: 0.954 local terms energy: -456.458149 where: bonds (distance) C4'-P energy: -92.761 bonds (distance) P-C4' energy: -91.743 flat angles C4'-P-C4' energy: -100.235 flat angles P-C4'-P energy: -64.989 tors. eta vs tors. theta energy: -106.730 Dist. restrs. and SS energy: 12.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1413.664999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.664999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.809275 (E_RNA) where: Base-Base interactions energy: -996.996 where: short stacking energy: -421.267 Base-Backbone interact. energy: 0.359 local terms energy: -430.172702 where: bonds (distance) C4'-P energy: -92.675 bonds (distance) P-C4' energy: -91.265 flat angles C4'-P-C4' energy: -102.596 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -99.055 Dist. restrs. and SS energy: 13.144 (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: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2202.863192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.863192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.924694 (E_RNA) where: Base-Base interactions energy: -1608.341 where: short stacking energy: -668.260 Base-Backbone interact. energy: -3.840 local terms energy: -593.744068 where: bonds (distance) C4'-P energy: -110.734 bonds (distance) P-C4' energy: -107.183 flat angles C4'-P-C4' energy: -121.508 flat angles P-C4'-P energy: -86.151 tors. eta vs tors. theta energy: -168.168 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: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2108.839429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.839429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.319062 (E_RNA) where: Base-Base interactions energy: -1495.066 where: short stacking energy: -637.422 Base-Backbone interact. energy: -4.042 local terms energy: -611.210820 where: bonds (distance) C4'-P energy: -113.433 bonds (distance) P-C4' energy: -113.375 flat angles C4'-P-C4' energy: -127.605 flat angles P-C4'-P energy: -85.656 tors. eta vs tors. theta energy: -171.143 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2014.156019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.156019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.720438 (E_RNA) where: Base-Base interactions energy: -1434.241 where: short stacking energy: -601.618 Base-Backbone interact. energy: -1.741 local terms energy: -584.738307 where: bonds (distance) C4'-P energy: -117.943 bonds (distance) P-C4' energy: -103.055 flat angles C4'-P-C4' energy: -120.898 flat angles P-C4'-P energy: -82.936 tors. eta vs tors. theta energy: -159.906 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1951.643681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.643681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.015897 (E_RNA) where: Base-Base interactions energy: -1379.844 where: short stacking energy: -559.314 Base-Backbone interact. energy: 0.111 local terms energy: -574.282965 where: bonds (distance) C4'-P energy: -105.859 bonds (distance) P-C4' energy: -114.545 flat angles C4'-P-C4' energy: -130.177 flat angles P-C4'-P energy: -83.536 tors. eta vs tors. theta energy: -140.165 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1826.297784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.297784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.845466 (E_RNA) where: Base-Base interactions energy: -1308.594 where: short stacking energy: -544.768 Base-Backbone interact. energy: -1.591 local terms energy: -525.660200 where: bonds (distance) C4'-P energy: -111.061 bonds (distance) P-C4' energy: -87.882 flat angles C4'-P-C4' energy: -105.495 flat angles P-C4'-P energy: -79.827 tors. eta vs tors. theta energy: -141.396 Dist. restrs. and SS energy: 9.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1868.755315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.755315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.287799 (E_RNA) where: Base-Base interactions energy: -1344.861 where: short stacking energy: -518.724 Base-Backbone interact. energy: -3.063 local terms energy: -524.363757 where: bonds (distance) C4'-P energy: -76.511 bonds (distance) P-C4' energy: -103.128 flat angles C4'-P-C4' energy: -126.498 flat angles P-C4'-P energy: -67.972 tors. eta vs tors. theta energy: -150.255 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1683.306517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.306517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.966693 (E_RNA) where: Base-Base interactions energy: -1181.387 where: short stacking energy: -466.319 Base-Backbone interact. energy: -0.971 local terms energy: -503.608446 where: bonds (distance) C4'-P energy: -108.827 bonds (distance) P-C4' energy: -98.983 flat angles C4'-P-C4' energy: -114.952 flat angles P-C4'-P energy: -75.445 tors. eta vs tors. theta energy: -105.402 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1611.210006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.210006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.216514 (E_RNA) where: Base-Base interactions energy: -1180.808 where: short stacking energy: -491.418 Base-Backbone interact. energy: 0.970 local terms energy: -435.377798 where: bonds (distance) C4'-P energy: -77.086 bonds (distance) P-C4' energy: -84.918 flat angles C4'-P-C4' energy: -90.821 flat angles P-C4'-P energy: -65.292 tors. eta vs tors. theta energy: -117.262 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: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1578.238103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.238103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.895977 (E_RNA) where: Base-Base interactions energy: -1151.626 where: short stacking energy: -470.033 Base-Backbone interact. energy: 4.582 local terms energy: -441.851417 where: bonds (distance) C4'-P energy: -94.118 bonds (distance) P-C4' energy: -76.522 flat angles C4'-P-C4' energy: -100.639 flat angles P-C4'-P energy: -58.088 tors. eta vs tors. theta energy: -112.484 Dist. restrs. and SS energy: 10.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1379.534128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.534128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.272681 (E_RNA) where: Base-Base interactions energy: -967.197 where: short stacking energy: -403.846 Base-Backbone interact. energy: -3.943 local terms energy: -419.132632 where: bonds (distance) C4'-P energy: -94.891 bonds (distance) P-C4' energy: -80.483 flat angles C4'-P-C4' energy: -77.134 flat angles P-C4'-P energy: -70.249 tors. eta vs tors. theta energy: -96.376 Dist. restrs. and SS energy: 10.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2176.824529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.824529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.725822 (E_RNA) where: Base-Base interactions energy: -1579.616 where: short stacking energy: -662.598 Base-Backbone interact. energy: -4.177 local terms energy: -594.933138 where: bonds (distance) C4'-P energy: -109.414 bonds (distance) P-C4' energy: -110.812 flat angles C4'-P-C4' energy: -124.580 flat angles P-C4'-P energy: -89.296 tors. eta vs tors. theta energy: -160.831 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: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2092.114614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.114614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.043350 (E_RNA) where: Base-Base interactions energy: -1496.723 where: short stacking energy: -623.635 Base-Backbone interact. energy: -2.630 local terms energy: -594.689990 where: bonds (distance) C4'-P energy: -96.724 bonds (distance) P-C4' energy: -113.742 flat angles C4'-P-C4' energy: -128.163 flat angles P-C4'-P energy: -86.375 tors. eta vs tors. theta energy: -169.686 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: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1999.229658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.229658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.055658 (E_RNA) where: Base-Base interactions energy: -1438.437 where: short stacking energy: -582.835 Base-Backbone interact. energy: -1.588 local terms energy: -564.030205 where: bonds (distance) C4'-P energy: -102.166 bonds (distance) P-C4' energy: -98.644 flat angles C4'-P-C4' energy: -131.845 flat angles P-C4'-P energy: -76.232 tors. eta vs tors. theta energy: -155.143 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1967.923655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.923655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.364406 (E_RNA) where: Base-Base interactions energy: -1418.288 where: short stacking energy: -600.388 Base-Backbone interact. energy: -1.744 local terms energy: -553.332402 where: bonds (distance) C4'-P energy: -90.659 bonds (distance) P-C4' energy: -110.047 flat angles C4'-P-C4' energy: -117.415 flat angles P-C4'-P energy: -81.804 tors. eta vs tors. theta energy: -153.407 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1929.071264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.071264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.577154 (E_RNA) where: Base-Base interactions energy: -1393.639 where: short stacking energy: -573.282 Base-Backbone interact. energy: -1.949 local terms energy: -536.988667 where: bonds (distance) C4'-P energy: -91.642 bonds (distance) P-C4' energy: -94.489 flat angles C4'-P-C4' energy: -119.155 flat angles P-C4'-P energy: -78.377 tors. eta vs tors. theta energy: -153.327 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: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1781.074331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.074331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.162531 (E_RNA) where: Base-Base interactions energy: -1316.376 where: short stacking energy: -550.614 Base-Backbone interact. energy: -0.680 local terms energy: -473.106083 where: bonds (distance) C4'-P energy: -80.872 bonds (distance) P-C4' energy: -101.282 flat angles C4'-P-C4' energy: -101.468 flat angles P-C4'-P energy: -72.607 tors. eta vs tors. theta energy: -116.878 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: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1678.408581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.408581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.246768 (E_RNA) where: Base-Base interactions energy: -1221.915 where: short stacking energy: -505.958 Base-Backbone interact. energy: -1.708 local terms energy: -463.623956 where: bonds (distance) C4'-P energy: -70.915 bonds (distance) P-C4' energy: -82.787 flat angles C4'-P-C4' energy: -112.722 flat angles P-C4'-P energy: -77.102 tors. eta vs tors. theta energy: -120.097 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1561.997509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.997509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.139523 (E_RNA) where: Base-Base interactions energy: -1109.835 where: short stacking energy: -444.409 Base-Backbone interact. energy: -1.925 local terms energy: -454.379079 where: bonds (distance) C4'-P energy: -89.523 bonds (distance) P-C4' energy: -95.118 flat angles C4'-P-C4' energy: -102.933 flat angles P-C4'-P energy: -62.099 tors. eta vs tors. theta energy: -104.706 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1549.833769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.833769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.928216 (E_RNA) where: Base-Base interactions energy: -1112.432 where: short stacking energy: -456.985 Base-Backbone interact. energy: -2.459 local terms energy: -444.037121 where: bonds (distance) C4'-P energy: -62.109 bonds (distance) P-C4' energy: -94.986 flat angles C4'-P-C4' energy: -107.307 flat angles P-C4'-P energy: -65.841 tors. eta vs tors. theta energy: -113.794 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1376.167322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.167322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.895162 (E_RNA) where: Base-Base interactions energy: -945.693 where: short stacking energy: -416.982 Base-Backbone interact. energy: -1.466 local terms energy: -446.735239 where: bonds (distance) C4'-P energy: -93.445 bonds (distance) P-C4' energy: -94.129 flat angles C4'-P-C4' energy: -89.308 flat angles P-C4'-P energy: -73.327 tors. eta vs tors. theta energy: -96.527 Dist. restrs. and SS energy: 17.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2185.480151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.480151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.425618 (E_RNA) where: Base-Base interactions energy: -1585.441 where: short stacking energy: -667.307 Base-Backbone interact. energy: -0.989 local terms energy: -599.995707 where: bonds (distance) C4'-P energy: -105.492 bonds (distance) P-C4' energy: -121.448 flat angles C4'-P-C4' energy: -127.636 flat angles P-C4'-P energy: -76.124 tors. eta vs tors. theta energy: -169.295 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2116.348890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.348890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.487542 (E_RNA) where: Base-Base interactions energy: -1515.952 where: short stacking energy: -615.246 Base-Backbone interact. energy: -1.033 local terms energy: -601.503011 where: bonds (distance) C4'-P energy: -115.060 bonds (distance) P-C4' energy: -110.796 flat angles C4'-P-C4' energy: -124.935 flat angles P-C4'-P energy: -86.819 tors. eta vs tors. theta energy: -163.893 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: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2030.498183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.498183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.192857 (E_RNA) where: Base-Base interactions energy: -1456.463 where: short stacking energy: -596.400 Base-Backbone interact. energy: -2.448 local terms energy: -577.282153 where: bonds (distance) C4'-P energy: -100.662 bonds (distance) P-C4' energy: -110.172 flat angles C4'-P-C4' energy: -118.891 flat angles P-C4'-P energy: -86.573 tors. eta vs tors. theta energy: -160.985 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: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1989.602118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.602118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.210866 (E_RNA) where: Base-Base interactions energy: -1417.295 where: short stacking energy: -590.941 Base-Backbone interact. energy: -2.142 local terms energy: -572.773206 where: bonds (distance) C4'-P energy: -119.186 bonds (distance) P-C4' energy: -95.481 flat angles C4'-P-C4' energy: -125.459 flat angles P-C4'-P energy: -74.256 tors. eta vs tors. theta energy: -158.392 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1945.166559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.166559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.760416 (E_RNA) where: Base-Base interactions energy: -1401.439 where: short stacking energy: -598.193 Base-Backbone interact. energy: -0.708 local terms energy: -545.613717 where: bonds (distance) C4'-P energy: -92.492 bonds (distance) P-C4' energy: -101.111 flat angles C4'-P-C4' energy: -113.503 flat angles P-C4'-P energy: -75.213 tors. eta vs tors. theta energy: -163.295 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1790.159345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.159345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.196085 (E_RNA) where: Base-Base interactions energy: -1278.398 where: short stacking energy: -542.897 Base-Backbone interact. energy: 0.042 local terms energy: -518.840290 where: bonds (distance) C4'-P energy: -99.374 bonds (distance) P-C4' energy: -95.007 flat angles C4'-P-C4' energy: -116.292 flat angles P-C4'-P energy: -81.913 tors. eta vs tors. theta energy: -126.254 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1732.112225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.112225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.836901 (E_RNA) where: Base-Base interactions energy: -1242.989 where: short stacking energy: -518.304 Base-Backbone interact. energy: -1.204 local terms energy: -497.644002 where: bonds (distance) C4'-P energy: -85.218 bonds (distance) P-C4' energy: -95.756 flat angles C4'-P-C4' energy: -120.076 flat angles P-C4'-P energy: -63.672 tors. eta vs tors. theta energy: -132.921 Dist. restrs. and SS energy: 9.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1588.950038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.950038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.824986 (E_RNA) where: Base-Base interactions energy: -1126.187 where: short stacking energy: -472.234 Base-Backbone interact. energy: 0.222 local terms energy: -470.859569 where: bonds (distance) C4'-P energy: -77.084 bonds (distance) P-C4' energy: -100.984 flat angles C4'-P-C4' energy: -107.592 flat angles P-C4'-P energy: -78.096 tors. eta vs tors. theta energy: -107.103 Dist. restrs. and SS energy: 7.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1516.438159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.438159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.400459 (E_RNA) where: Base-Base interactions energy: -1066.789 where: short stacking energy: -445.124 Base-Backbone interact. energy: 1.092 local terms energy: -464.702885 where: bonds (distance) C4'-P energy: -97.412 bonds (distance) P-C4' energy: -95.673 flat angles C4'-P-C4' energy: -95.107 flat angles P-C4'-P energy: -67.708 tors. eta vs tors. theta energy: -108.804 Dist. restrs. and SS energy: 13.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1403.224780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.224780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.627027 (E_RNA) where: Base-Base interactions energy: -999.539 where: short stacking energy: -405.564 Base-Backbone interact. energy: 0.373 local terms energy: -425.460633 where: bonds (distance) C4'-P energy: -105.302 bonds (distance) P-C4' energy: -83.281 flat angles C4'-P-C4' energy: -94.790 flat angles P-C4'-P energy: -54.277 tors. eta vs tors. theta energy: -87.811 Dist. restrs. and SS energy: 21.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2197.301596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.301596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.176987 (E_RNA) where: Base-Base interactions energy: -1598.799 where: short stacking energy: -664.572 Base-Backbone interact. energy: -1.817 local terms energy: -598.561650 where: bonds (distance) C4'-P energy: -108.106 bonds (distance) P-C4' energy: -107.477 flat angles C4'-P-C4' energy: -119.922 flat angles P-C4'-P energy: -89.239 tors. eta vs tors. theta energy: -173.818 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2117.625129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.625129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.667057 (E_RNA) where: Base-Base interactions energy: -1523.058 where: short stacking energy: -632.287 Base-Backbone interact. energy: -0.984 local terms energy: -595.624702 where: bonds (distance) C4'-P energy: -115.682 bonds (distance) P-C4' energy: -111.378 flat angles C4'-P-C4' energy: -123.214 flat angles P-C4'-P energy: -82.776 tors. eta vs tors. theta energy: -162.574 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: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2014.190925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.190925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.820569 (E_RNA) where: Base-Base interactions energy: -1446.806 where: short stacking energy: -588.338 Base-Backbone interact. energy: -1.442 local terms energy: -572.572413 where: bonds (distance) C4'-P energy: -104.101 bonds (distance) P-C4' energy: -112.055 flat angles C4'-P-C4' energy: -124.899 flat angles P-C4'-P energy: -79.226 tors. eta vs tors. theta energy: -152.291 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1960.760345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.760345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.625956 (E_RNA) where: Base-Base interactions energy: -1410.780 where: short stacking energy: -573.712 Base-Backbone interact. energy: -1.932 local terms energy: -550.914402 where: bonds (distance) C4'-P energy: -96.983 bonds (distance) P-C4' energy: -101.596 flat angles C4'-P-C4' energy: -119.274 flat angles P-C4'-P energy: -79.682 tors. eta vs tors. theta energy: -153.380 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1912.913220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.913220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.035785 (E_RNA) where: Base-Base interactions energy: -1360.031 where: short stacking energy: -556.824 Base-Backbone interact. energy: -0.689 local terms energy: -555.315731 where: bonds (distance) C4'-P energy: -101.787 bonds (distance) P-C4' energy: -110.303 flat angles C4'-P-C4' energy: -123.942 flat angles P-C4'-P energy: -72.751 tors. eta vs tors. theta energy: -146.532 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: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1771.148491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.148491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.488939 (E_RNA) where: Base-Base interactions energy: -1263.788 where: short stacking energy: -524.374 Base-Backbone interact. energy: 4.802 local terms energy: -519.502441 where: bonds (distance) C4'-P energy: -96.075 bonds (distance) P-C4' energy: -105.751 flat angles C4'-P-C4' energy: -112.282 flat angles P-C4'-P energy: -68.854 tors. eta vs tors. theta energy: -136.540 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: 130 Temperature: 1.200000 Total energy: -1723.845955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.845955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.403909 (E_RNA) where: Base-Base interactions energy: -1251.880 where: short stacking energy: -535.652 Base-Backbone interact. energy: -1.219 local terms energy: -483.304638 where: bonds (distance) C4'-P energy: -88.007 bonds (distance) P-C4' energy: -85.380 flat angles C4'-P-C4' energy: -110.999 flat angles P-C4'-P energy: -69.581 tors. eta vs tors. theta energy: -129.338 Dist. restrs. and SS energy: 12.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1582.684224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.684224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.941312 (E_RNA) where: Base-Base interactions energy: -1115.419 where: short stacking energy: -469.784 Base-Backbone interact. energy: -1.356 local terms energy: -476.166171 where: bonds (distance) C4'-P energy: -96.283 bonds (distance) P-C4' energy: -103.164 flat angles C4'-P-C4' energy: -101.963 flat angles P-C4'-P energy: -69.320 tors. eta vs tors. theta energy: -105.437 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: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1572.121617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.121617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.136293 (E_RNA) where: Base-Base interactions energy: -1130.416 where: short stacking energy: -476.566 Base-Backbone interact. energy: -1.982 local terms energy: -448.738150 where: bonds (distance) C4'-P energy: -88.298 bonds (distance) P-C4' energy: -96.078 flat angles C4'-P-C4' energy: -96.111 flat angles P-C4'-P energy: -55.278 tors. eta vs tors. theta energy: -112.973 Dist. restrs. and SS energy: 9.015 (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: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1406.598570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.598570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.074827 (E_RNA) where: Base-Base interactions energy: -977.036 where: short stacking energy: -420.944 Base-Backbone interact. energy: -2.989 local terms energy: -446.049749 where: bonds (distance) C4'-P energy: -103.746 bonds (distance) P-C4' energy: -93.458 flat angles C4'-P-C4' energy: -97.810 flat angles P-C4'-P energy: -60.805 tors. eta vs tors. theta energy: -90.231 Dist. restrs. and SS energy: 19.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2191.840259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.840259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.890987 (E_RNA) where: Base-Base interactions energy: -1586.664 where: short stacking energy: -664.945 Base-Backbone interact. energy: 0.473 local terms energy: -608.700015 where: bonds (distance) C4'-P energy: -100.989 bonds (distance) P-C4' energy: -115.704 flat angles C4'-P-C4' energy: -129.707 flat angles P-C4'-P energy: -90.426 tors. eta vs tors. theta energy: -171.874 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: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2100.366934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.366934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.078491 (E_RNA) where: Base-Base interactions energy: -1518.548 where: short stacking energy: -626.882 Base-Backbone interact. energy: -2.212 local terms energy: -581.318682 where: bonds (distance) C4'-P energy: -96.191 bonds (distance) P-C4' energy: -116.944 flat angles C4'-P-C4' energy: -118.010 flat angles P-C4'-P energy: -86.455 tors. eta vs tors. theta energy: -163.719 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: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2013.709264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.709264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.914429 (E_RNA) where: Base-Base interactions energy: -1454.416 where: short stacking energy: -594.639 Base-Backbone interact. energy: 0.748 local terms energy: -566.246710 where: bonds (distance) C4'-P energy: -99.650 bonds (distance) P-C4' energy: -110.695 flat angles C4'-P-C4' energy: -128.860 flat angles P-C4'-P energy: -83.702 tors. eta vs tors. theta energy: -143.339 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1974.077545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.077545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.273903 (E_RNA) where: Base-Base interactions energy: -1400.174 where: short stacking energy: -577.026 Base-Backbone interact. energy: -2.815 local terms energy: -577.285506 where: bonds (distance) C4'-P energy: -115.600 bonds (distance) P-C4' energy: -100.686 flat angles C4'-P-C4' energy: -125.301 flat angles P-C4'-P energy: -76.200 tors. eta vs tors. theta energy: -159.498 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1944.311524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.311524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.518044 (E_RNA) where: Base-Base interactions energy: -1384.110 where: short stacking energy: -572.155 Base-Backbone interact. energy: -2.982 local terms energy: -560.426098 where: bonds (distance) C4'-P energy: -111.602 bonds (distance) P-C4' energy: -110.233 flat angles C4'-P-C4' energy: -121.720 flat angles P-C4'-P energy: -58.385 tors. eta vs tors. theta energy: -158.486 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1755.196474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.196474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.624480 (E_RNA) where: Base-Base interactions energy: -1265.777 where: short stacking energy: -511.589 Base-Backbone interact. energy: 2.751 local terms energy: -501.598365 where: bonds (distance) C4'-P energy: -97.334 bonds (distance) P-C4' energy: -88.855 flat angles C4'-P-C4' energy: -112.285 flat angles P-C4'-P energy: -77.044 tors. eta vs tors. theta energy: -126.081 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: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1697.686478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.686478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.749734 (E_RNA) where: Base-Base interactions energy: -1215.033 where: short stacking energy: -503.813 Base-Backbone interact. energy: -1.004 local terms energy: -489.712507 where: bonds (distance) C4'-P energy: -78.206 bonds (distance) P-C4' energy: -107.010 flat angles C4'-P-C4' energy: -112.310 flat angles P-C4'-P energy: -59.396 tors. eta vs tors. theta energy: -132.791 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: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1599.268454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.268454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.190488 (E_RNA) where: Base-Base interactions energy: -1128.780 where: short stacking energy: -465.312 Base-Backbone interact. energy: -1.472 local terms energy: -476.938316 where: bonds (distance) C4'-P energy: -101.193 bonds (distance) P-C4' energy: -85.489 flat angles C4'-P-C4' energy: -103.207 flat angles P-C4'-P energy: -67.794 tors. eta vs tors. theta energy: -119.256 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: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1521.069498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.069498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.675132 (E_RNA) where: Base-Base interactions energy: -1083.791 where: short stacking energy: -470.278 Base-Backbone interact. energy: -1.384 local terms energy: -442.500580 where: bonds (distance) C4'-P energy: -90.315 bonds (distance) P-C4' energy: -81.616 flat angles C4'-P-C4' energy: -97.235 flat angles P-C4'-P energy: -69.356 tors. eta vs tors. theta energy: -103.978 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1399.269108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.269108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.637674 (E_RNA) where: Base-Base interactions energy: -1017.548 where: short stacking energy: -424.087 Base-Backbone interact. energy: -3.239 local terms energy: -395.851109 where: bonds (distance) C4'-P energy: -83.806 bonds (distance) P-C4' energy: -70.347 flat angles C4'-P-C4' energy: -99.364 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -96.780 Dist. restrs. and SS energy: 17.369 (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: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2192.426079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.426079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.348090 (E_RNA) where: Base-Base interactions energy: -1580.935 where: short stacking energy: -656.692 Base-Backbone interact. energy: 0.001 local terms energy: -612.413256 where: bonds (distance) C4'-P energy: -119.329 bonds (distance) P-C4' energy: -112.933 flat angles C4'-P-C4' energy: -135.058 flat angles P-C4'-P energy: -72.379 tors. eta vs tors. theta energy: -172.714 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: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2139.422333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.422333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.122785 (E_RNA) where: Base-Base interactions energy: -1510.713 where: short stacking energy: -651.911 Base-Backbone interact. energy: 0.190 local terms energy: -631.600605 where: bonds (distance) C4'-P energy: -118.117 bonds (distance) P-C4' energy: -116.610 flat angles C4'-P-C4' energy: -129.163 flat angles P-C4'-P energy: -85.514 tors. eta vs tors. theta energy: -182.197 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1984.580274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.580274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.704293 (E_RNA) where: Base-Base interactions energy: -1434.155 where: short stacking energy: -600.994 Base-Backbone interact. energy: -0.815 local terms energy: -554.734344 where: bonds (distance) C4'-P energy: -100.709 bonds (distance) P-C4' energy: -94.905 flat angles C4'-P-C4' energy: -122.500 flat angles P-C4'-P energy: -84.701 tors. eta vs tors. theta energy: -151.918 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1962.333842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.333842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.538634 (E_RNA) where: Base-Base interactions energy: -1398.801 where: short stacking energy: -565.010 Base-Backbone interact. energy: -0.823 local terms energy: -566.915089 where: bonds (distance) C4'-P energy: -106.856 bonds (distance) P-C4' energy: -101.970 flat angles C4'-P-C4' energy: -118.715 flat angles P-C4'-P energy: -83.143 tors. eta vs tors. theta energy: -156.232 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1902.856391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.856391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.756908 (E_RNA) where: Base-Base interactions energy: -1363.725 where: short stacking energy: -556.504 Base-Backbone interact. energy: -4.341 local terms energy: -539.690366 where: bonds (distance) C4'-P energy: -108.262 bonds (distance) P-C4' energy: -106.508 flat angles C4'-P-C4' energy: -112.771 flat angles P-C4'-P energy: -68.689 tors. eta vs tors. theta energy: -143.459 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1741.132898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.132898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.746996 (E_RNA) where: Base-Base interactions energy: -1258.427 where: short stacking energy: -497.774 Base-Backbone interact. energy: 1.764 local terms energy: -495.084531 where: bonds (distance) C4'-P energy: -101.027 bonds (distance) P-C4' energy: -93.582 flat angles C4'-P-C4' energy: -108.455 flat angles P-C4'-P energy: -65.874 tors. eta vs tors. theta energy: -126.146 Dist. restrs. and SS energy: 10.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1743.369126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.369126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.738822 (E_RNA) where: Base-Base interactions energy: -1247.797 where: short stacking energy: -500.904 Base-Backbone interact. energy: 2.615 local terms energy: -503.556237 where: bonds (distance) C4'-P energy: -84.609 bonds (distance) P-C4' energy: -98.989 flat angles C4'-P-C4' energy: -117.790 flat angles P-C4'-P energy: -81.192 tors. eta vs tors. theta energy: -120.976 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: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1632.133284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.133284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.772116 (E_RNA) where: Base-Base interactions energy: -1169.094 where: short stacking energy: -498.554 Base-Backbone interact. energy: -0.163 local terms energy: -478.514963 where: bonds (distance) C4'-P energy: -87.176 bonds (distance) P-C4' energy: -98.335 flat angles C4'-P-C4' energy: -98.808 flat angles P-C4'-P energy: -75.363 tors. eta vs tors. theta energy: -118.832 Dist. restrs. and SS energy: 15.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1539.279270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.279270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.558137 (E_RNA) where: Base-Base interactions energy: -1088.763 where: short stacking energy: -432.250 Base-Backbone interact. energy: -1.905 local terms energy: -462.890220 where: bonds (distance) C4'-P energy: -92.207 bonds (distance) P-C4' energy: -97.167 flat angles C4'-P-C4' energy: -94.595 flat angles P-C4'-P energy: -66.477 tors. eta vs tors. theta energy: -112.444 Dist. restrs. and SS energy: 14.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1389.258383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.258383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.117491 (E_RNA) where: Base-Base interactions energy: -1012.390 where: short stacking energy: -432.765 Base-Backbone interact. energy: -2.360 local terms energy: -392.367558 where: bonds (distance) C4'-P energy: -77.341 bonds (distance) P-C4' energy: -93.791 flat angles C4'-P-C4' energy: -87.562 flat angles P-C4'-P energy: -44.949 tors. eta vs tors. theta energy: -88.724 Dist. restrs. and SS energy: 17.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2179.787584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.787584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.130883 (E_RNA) where: Base-Base interactions energy: -1568.358 where: short stacking energy: -636.234 Base-Backbone interact. energy: -1.065 local terms energy: -611.707641 where: bonds (distance) C4'-P energy: -113.351 bonds (distance) P-C4' energy: -105.559 flat angles C4'-P-C4' energy: -130.092 flat angles P-C4'-P energy: -94.277 tors. eta vs tors. theta energy: -168.429 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2092.518859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.518859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.537075 (E_RNA) where: Base-Base interactions energy: -1490.430 where: short stacking energy: -618.028 Base-Backbone interact. energy: -0.936 local terms energy: -603.170437 where: bonds (distance) C4'-P energy: -102.603 bonds (distance) P-C4' energy: -118.543 flat angles C4'-P-C4' energy: -126.007 flat angles P-C4'-P energy: -81.106 tors. eta vs tors. theta energy: -174.911 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2010.574977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.574977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.533920 (E_RNA) where: Base-Base interactions energy: -1469.455 where: short stacking energy: -593.598 Base-Backbone interact. energy: -2.927 local terms energy: -547.151960 where: bonds (distance) C4'-P energy: -101.936 bonds (distance) P-C4' energy: -101.922 flat angles C4'-P-C4' energy: -115.875 flat angles P-C4'-P energy: -79.496 tors. eta vs tors. theta energy: -147.922 Dist. restrs. and SS energy: 8.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1943.654792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.654792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.618700 (E_RNA) where: Base-Base interactions energy: -1371.565 where: short stacking energy: -569.816 Base-Backbone interact. energy: -1.009 local terms energy: -575.044700 where: bonds (distance) C4'-P energy: -113.954 bonds (distance) P-C4' energy: -106.977 flat angles C4'-P-C4' energy: -126.496 flat angles P-C4'-P energy: -77.850 tors. eta vs tors. theta energy: -149.767 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1901.573619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.573619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.249424 (E_RNA) where: Base-Base interactions energy: -1399.037 where: short stacking energy: -556.998 Base-Backbone interact. energy: 6.063 local terms energy: -515.275210 where: bonds (distance) C4'-P energy: -94.124 bonds (distance) P-C4' energy: -99.955 flat angles C4'-P-C4' energy: -112.039 flat angles P-C4'-P energy: -73.362 tors. eta vs tors. theta energy: -135.795 Dist. restrs. and SS energy: 6.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1753.797158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.797158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.965178 (E_RNA) where: Base-Base interactions energy: -1255.323 where: short stacking energy: -518.618 Base-Backbone interact. energy: 0.407 local terms energy: -506.049372 where: bonds (distance) C4'-P energy: -98.405 bonds (distance) P-C4' energy: -98.089 flat angles C4'-P-C4' energy: -108.529 flat angles P-C4'-P energy: -65.247 tors. eta vs tors. theta energy: -135.779 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1731.149906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.149906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.535266 (E_RNA) where: Base-Base interactions energy: -1235.024 where: short stacking energy: -526.916 Base-Backbone interact. energy: 0.781 local terms energy: -504.292627 where: bonds (distance) C4'-P energy: -89.502 bonds (distance) P-C4' energy: -99.869 flat angles C4'-P-C4' energy: -116.321 flat angles P-C4'-P energy: -69.671 tors. eta vs tors. theta energy: -128.930 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: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1604.505544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.505544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.543457 (E_RNA) where: Base-Base interactions energy: -1113.805 where: short stacking energy: -471.028 Base-Backbone interact. energy: -2.461 local terms energy: -497.277364 where: bonds (distance) C4'-P energy: -102.303 bonds (distance) P-C4' energy: -106.186 flat angles C4'-P-C4' energy: -105.073 flat angles P-C4'-P energy: -64.981 tors. eta vs tors. theta energy: -118.735 Dist. restrs. and SS energy: 9.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1549.694257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.694257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.581481 (E_RNA) where: Base-Base interactions energy: -1108.954 where: short stacking energy: -459.955 Base-Backbone interact. energy: -0.134 local terms energy: -447.493240 where: bonds (distance) C4'-P energy: -75.322 bonds (distance) P-C4' energy: -93.309 flat angles C4'-P-C4' energy: -119.458 flat angles P-C4'-P energy: -49.559 tors. eta vs tors. theta energy: -109.846 Dist. restrs. and SS energy: 6.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1415.721141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.721141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.092351 (E_RNA) where: Base-Base interactions energy: -1015.008 where: short stacking energy: -421.631 Base-Backbone interact. energy: 3.350 local terms energy: -420.434532 where: bonds (distance) C4'-P energy: -82.003 bonds (distance) P-C4' energy: -87.492 flat angles C4'-P-C4' energy: -96.207 flat angles P-C4'-P energy: -50.390 tors. eta vs tors. theta energy: -104.343 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: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2159.441589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.441589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.719412 (E_RNA) where: Base-Base interactions energy: -1566.727 where: short stacking energy: -641.288 Base-Backbone interact. energy: -1.230 local terms energy: -593.762690 where: bonds (distance) C4'-P energy: -102.170 bonds (distance) P-C4' energy: -113.792 flat angles C4'-P-C4' energy: -129.944 flat angles P-C4'-P energy: -84.545 tors. eta vs tors. theta energy: -163.313 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: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2115.934564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.934564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.233209 (E_RNA) where: Base-Base interactions energy: -1512.991 where: short stacking energy: -638.724 Base-Backbone interact. energy: 0.081 local terms energy: -604.323638 where: bonds (distance) C4'-P energy: -102.668 bonds (distance) P-C4' energy: -120.908 flat angles C4'-P-C4' energy: -125.670 flat angles P-C4'-P energy: -87.886 tors. eta vs tors. theta energy: -167.191 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: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2033.079552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.079552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.034882 (E_RNA) where: Base-Base interactions energy: -1497.218 where: short stacking energy: -599.731 Base-Backbone interact. energy: -1.999 local terms energy: -543.817752 where: bonds (distance) C4'-P energy: -94.274 bonds (distance) P-C4' energy: -104.973 flat angles C4'-P-C4' energy: -119.527 flat angles P-C4'-P energy: -73.481 tors. eta vs tors. theta energy: -151.563 Dist. restrs. and SS energy: 9.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1938.345909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.345909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.469930 (E_RNA) where: Base-Base interactions energy: -1380.687 where: short stacking energy: -576.264 Base-Backbone interact. energy: -2.887 local terms energy: -557.895619 where: bonds (distance) C4'-P energy: -108.987 bonds (distance) P-C4' energy: -104.484 flat angles C4'-P-C4' energy: -121.836 flat angles P-C4'-P energy: -76.019 tors. eta vs tors. theta energy: -146.570 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1895.798014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.798014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.453078 (E_RNA) where: Base-Base interactions energy: -1385.698 where: short stacking energy: -554.402 Base-Backbone interact. energy: -1.414 local terms energy: -513.341444 where: bonds (distance) C4'-P energy: -97.367 bonds (distance) P-C4' energy: -95.943 flat angles C4'-P-C4' energy: -111.883 flat angles P-C4'-P energy: -70.207 tors. eta vs tors. theta energy: -137.941 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1762.826504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.826504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.170248 (E_RNA) where: Base-Base interactions energy: -1280.155 where: short stacking energy: -527.662 Base-Backbone interact. energy: 0.392 local terms energy: -488.407213 where: bonds (distance) C4'-P energy: -78.549 bonds (distance) P-C4' energy: -98.545 flat angles C4'-P-C4' energy: -114.229 flat angles P-C4'-P energy: -68.450 tors. eta vs tors. theta energy: -128.634 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1720.023474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.023474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.045671 (E_RNA) where: Base-Base interactions energy: -1238.489 where: short stacking energy: -502.267 Base-Backbone interact. energy: -0.393 local terms energy: -489.163659 where: bonds (distance) C4'-P energy: -95.371 bonds (distance) P-C4' energy: -99.103 flat angles C4'-P-C4' energy: -96.722 flat angles P-C4'-P energy: -67.694 tors. eta vs tors. theta energy: -130.273 Dist. restrs. and SS energy: 8.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1591.909276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.909276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.435360 (E_RNA) where: Base-Base interactions energy: -1148.450 where: short stacking energy: -507.237 Base-Backbone interact. energy: 1.595 local terms energy: -456.580861 where: bonds (distance) C4'-P energy: -80.076 bonds (distance) P-C4' energy: -81.042 flat angles C4'-P-C4' energy: -108.370 flat angles P-C4'-P energy: -68.724 tors. eta vs tors. theta energy: -118.369 Dist. restrs. and SS energy: 11.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1582.987859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.987859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.419060 (E_RNA) where: Base-Base interactions energy: -1145.876 where: short stacking energy: -467.700 Base-Backbone interact. energy: -2.465 local terms energy: -446.078186 where: bonds (distance) C4'-P energy: -90.074 bonds (distance) P-C4' energy: -86.614 flat angles C4'-P-C4' energy: -99.665 flat angles P-C4'-P energy: -56.965 tors. eta vs tors. theta energy: -112.761 Dist. restrs. and SS energy: 11.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1364.868137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.868137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.313370 (E_RNA) where: Base-Base interactions energy: -991.027 where: short stacking energy: -404.584 Base-Backbone interact. energy: 0.530 local terms energy: -389.815892 where: bonds (distance) C4'-P energy: -64.237 bonds (distance) P-C4' energy: -89.362 flat angles C4'-P-C4' energy: -91.033 flat angles P-C4'-P energy: -53.873 tors. eta vs tors. theta energy: -91.310 Dist. restrs. and SS energy: 15.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2154.155836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.155836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.330471 (E_RNA) where: Base-Base interactions energy: -1565.084 where: short stacking energy: -653.217 Base-Backbone interact. energy: -2.114 local terms energy: -589.132251 where: bonds (distance) C4'-P energy: -96.677 bonds (distance) P-C4' energy: -114.583 flat angles C4'-P-C4' energy: -120.702 flat angles P-C4'-P energy: -85.557 tors. eta vs tors. theta energy: -171.613 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2062.358482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.358482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.523163 (E_RNA) where: Base-Base interactions energy: -1492.200 where: short stacking energy: -602.507 Base-Backbone interact. energy: 1.442 local terms energy: -577.765316 where: bonds (distance) C4'-P energy: -102.642 bonds (distance) P-C4' energy: -119.707 flat angles C4'-P-C4' energy: -124.483 flat angles P-C4'-P energy: -73.979 tors. eta vs tors. theta energy: -156.955 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2067.721992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.721992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.436315 (E_RNA) where: Base-Base interactions energy: -1495.685 where: short stacking energy: -605.579 Base-Backbone interact. energy: -4.788 local terms energy: -569.963548 where: bonds (distance) C4'-P energy: -99.427 bonds (distance) P-C4' energy: -103.984 flat angles C4'-P-C4' energy: -117.363 flat angles P-C4'-P energy: -88.443 tors. eta vs tors. theta energy: -160.746 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1962.766522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.766522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.384976 (E_RNA) where: Base-Base interactions energy: -1420.332 where: short stacking energy: -581.029 Base-Backbone interact. energy: -1.733 local terms energy: -544.319967 where: bonds (distance) C4'-P energy: -93.572 bonds (distance) P-C4' energy: -98.835 flat angles C4'-P-C4' energy: -117.610 flat angles P-C4'-P energy: -78.086 tors. eta vs tors. theta energy: -156.216 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1863.858590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.858590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.544534 (E_RNA) where: Base-Base interactions energy: -1333.468 where: short stacking energy: -544.304 Base-Backbone interact. energy: -2.339 local terms energy: -532.737776 where: bonds (distance) C4'-P energy: -94.233 bonds (distance) P-C4' energy: -95.340 flat angles C4'-P-C4' energy: -123.824 flat angles P-C4'-P energy: -69.200 tors. eta vs tors. theta energy: -150.140 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: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1781.091706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.091706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.156686 (E_RNA) where: Base-Base interactions energy: -1297.705 where: short stacking energy: -534.759 Base-Backbone interact. energy: -2.686 local terms energy: -491.766071 where: bonds (distance) C4'-P energy: -97.806 bonds (distance) P-C4' energy: -80.608 flat angles C4'-P-C4' energy: -114.304 flat angles P-C4'-P energy: -72.943 tors. eta vs tors. theta energy: -126.105 Dist. restrs. and SS energy: 11.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1716.047011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.047011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.922960 (E_RNA) where: Base-Base interactions energy: -1211.813 where: short stacking energy: -501.478 Base-Backbone interact. energy: 4.275 local terms energy: -514.385167 where: bonds (distance) C4'-P energy: -99.100 bonds (distance) P-C4' energy: -108.389 flat angles C4'-P-C4' energy: -100.341 flat angles P-C4'-P energy: -74.642 tors. eta vs tors. theta energy: -131.913 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1624.988178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.988178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.754227 (E_RNA) where: Base-Base interactions energy: -1162.122 where: short stacking energy: -487.672 Base-Backbone interact. energy: -1.744 local terms energy: -468.888295 where: bonds (distance) C4'-P energy: -92.414 bonds (distance) P-C4' energy: -83.915 flat angles C4'-P-C4' energy: -105.700 flat angles P-C4'-P energy: -64.994 tors. eta vs tors. theta energy: -121.866 Dist. restrs. and SS energy: 7.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1492.342030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.342030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.353593 (E_RNA) where: Base-Base interactions energy: -1048.258 where: short stacking energy: -451.176 Base-Backbone interact. energy: 2.977 local terms energy: -463.073343 where: bonds (distance) C4'-P energy: -91.881 bonds (distance) P-C4' energy: -77.834 flat angles C4'-P-C4' energy: -110.110 flat angles P-C4'-P energy: -62.395 tors. eta vs tors. theta energy: -120.854 Dist. restrs. and SS energy: 16.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1399.706853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.706853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.053808 (E_RNA) where: Base-Base interactions energy: -994.902 where: short stacking energy: -408.047 Base-Backbone interact. energy: 3.963 local terms energy: -425.114394 where: bonds (distance) C4'-P energy: -75.880 bonds (distance) P-C4' energy: -87.112 flat angles C4'-P-C4' energy: -112.088 flat angles P-C4'-P energy: -58.965 tors. eta vs tors. theta energy: -91.070 Dist. restrs. and SS energy: 16.347 (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: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2162.459336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.459336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.127944 (E_RNA) where: Base-Base interactions energy: -1548.700 where: short stacking energy: -653.659 Base-Backbone interact. energy: -2.574 local terms energy: -613.853684 where: bonds (distance) C4'-P energy: -114.629 bonds (distance) P-C4' energy: -102.608 flat angles C4'-P-C4' energy: -128.426 flat angles P-C4'-P energy: -97.708 tors. eta vs tors. theta energy: -170.483 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2090.361402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.361402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.780395 (E_RNA) where: Base-Base interactions energy: -1515.810 where: short stacking energy: -608.571 Base-Backbone interact. energy: -0.615 local terms energy: -581.356190 where: bonds (distance) C4'-P energy: -105.229 bonds (distance) P-C4' energy: -105.542 flat angles C4'-P-C4' energy: -125.169 flat angles P-C4'-P energy: -89.140 tors. eta vs tors. theta energy: -156.275 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: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2096.656127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.656127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.744556 (E_RNA) where: Base-Base interactions energy: -1511.416 where: short stacking energy: -636.763 Base-Backbone interact. energy: -0.290 local terms energy: -589.038337 where: bonds (distance) C4'-P energy: -98.323 bonds (distance) P-C4' energy: -110.579 flat angles C4'-P-C4' energy: -133.097 flat angles P-C4'-P energy: -92.623 tors. eta vs tors. theta energy: -154.417 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1999.215243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.215243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.386045 (E_RNA) where: Base-Base interactions energy: -1454.125 where: short stacking energy: -589.438 Base-Backbone interact. energy: -2.366 local terms energy: -547.894668 where: bonds (distance) C4'-P energy: -81.626 bonds (distance) P-C4' energy: -97.492 flat angles C4'-P-C4' energy: -119.324 flat angles P-C4'-P energy: -77.326 tors. eta vs tors. theta energy: -172.127 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1835.264336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.264336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.225384 (E_RNA) where: Base-Base interactions energy: -1324.080 where: short stacking energy: -554.153 Base-Backbone interact. energy: -2.537 local terms energy: -514.608733 where: bonds (distance) C4'-P energy: -86.647 bonds (distance) P-C4' energy: -108.264 flat angles C4'-P-C4' energy: -125.875 flat angles P-C4'-P energy: -61.796 tors. eta vs tors. theta energy: -132.027 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: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1807.455989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.455989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.846939 (E_RNA) where: Base-Base interactions energy: -1319.887 where: short stacking energy: -522.574 Base-Backbone interact. energy: -3.252 local terms energy: -493.707752 where: bonds (distance) C4'-P energy: -104.268 bonds (distance) P-C4' energy: -92.920 flat angles C4'-P-C4' energy: -105.833 flat angles P-C4'-P energy: -71.632 tors. eta vs tors. theta energy: -119.056 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1722.594844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.594844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.908828 (E_RNA) where: Base-Base interactions energy: -1231.948 where: short stacking energy: -502.758 Base-Backbone interact. energy: -2.063 local terms energy: -494.897782 where: bonds (distance) C4'-P energy: -79.106 bonds (distance) P-C4' energy: -96.080 flat angles C4'-P-C4' energy: -120.097 flat angles P-C4'-P energy: -71.284 tors. eta vs tors. theta energy: -128.330 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1598.252520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.252520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.393710 (E_RNA) where: Base-Base interactions energy: -1139.044 where: short stacking energy: -477.476 Base-Backbone interact. energy: -1.918 local terms energy: -470.431692 where: bonds (distance) C4'-P energy: -97.586 bonds (distance) P-C4' energy: -86.184 flat angles C4'-P-C4' energy: -108.482 flat angles P-C4'-P energy: -58.854 tors. eta vs tors. theta energy: -119.325 Dist. restrs. and SS energy: 13.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1501.463826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.463826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.438432 (E_RNA) where: Base-Base interactions energy: -1058.976 where: short stacking energy: -417.574 Base-Backbone interact. energy: 1.188 local terms energy: -456.650847 where: bonds (distance) C4'-P energy: -86.226 bonds (distance) P-C4' energy: -86.651 flat angles C4'-P-C4' energy: -114.553 flat angles P-C4'-P energy: -67.079 tors. eta vs tors. theta energy: -102.143 Dist. restrs. and SS energy: 12.975 (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: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1417.463580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.463580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.538253 (E_RNA) where: Base-Base interactions energy: -1028.263 where: short stacking energy: -432.442 Base-Backbone interact. energy: -1.167 local terms energy: -403.108353 where: bonds (distance) C4'-P energy: -66.340 bonds (distance) P-C4' energy: -84.118 flat angles C4'-P-C4' energy: -103.056 flat angles P-C4'-P energy: -61.436 tors. eta vs tors. theta energy: -88.158 Dist. restrs. and SS energy: 15.075 (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: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2161.381212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.381212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.085693 (E_RNA) where: Base-Base interactions energy: -1567.532 where: short stacking energy: -661.172 Base-Backbone interact. energy: -1.975 local terms energy: -594.579126 where: bonds (distance) C4'-P energy: -102.900 bonds (distance) P-C4' energy: -115.276 flat angles C4'-P-C4' energy: -131.600 flat angles P-C4'-P energy: -75.686 tors. eta vs tors. theta energy: -169.117 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2093.393835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.393835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.938335 (E_RNA) where: Base-Base interactions energy: -1514.119 where: short stacking energy: -631.183 Base-Backbone interact. energy: -1.056 local terms energy: -579.763374 where: bonds (distance) C4'-P energy: -103.764 bonds (distance) P-C4' energy: -102.681 flat angles C4'-P-C4' energy: -118.312 flat angles P-C4'-P energy: -91.729 tors. eta vs tors. theta energy: -163.277 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2027.130740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.130740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.237186 (E_RNA) where: Base-Base interactions energy: -1462.792 where: short stacking energy: -581.021 Base-Backbone interact. energy: -2.923 local terms energy: -566.522710 where: bonds (distance) C4'-P energy: -106.371 bonds (distance) P-C4' energy: -115.467 flat angles C4'-P-C4' energy: -112.665 flat angles P-C4'-P energy: -80.732 tors. eta vs tors. theta energy: -151.288 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1988.022288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.022288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.598031 (E_RNA) where: Base-Base interactions energy: -1465.230 where: short stacking energy: -599.870 Base-Backbone interact. energy: -3.883 local terms energy: -520.485585 where: bonds (distance) C4'-P energy: -84.010 bonds (distance) P-C4' energy: -94.254 flat angles C4'-P-C4' energy: -114.531 flat angles P-C4'-P energy: -68.483 tors. eta vs tors. theta energy: -159.208 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: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1854.493871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.493871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.727315 (E_RNA) where: Base-Base interactions energy: -1329.872 where: short stacking energy: -567.406 Base-Backbone interact. energy: 0.816 local terms energy: -531.670909 where: bonds (distance) C4'-P energy: -89.364 bonds (distance) P-C4' energy: -98.587 flat angles C4'-P-C4' energy: -111.808 flat angles P-C4'-P energy: -80.041 tors. eta vs tors. theta energy: -151.872 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: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1821.979560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.979560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.569766 (E_RNA) where: Base-Base interactions energy: -1320.886 where: short stacking energy: -539.872 Base-Backbone interact. energy: 4.125 local terms energy: -515.808616 where: bonds (distance) C4'-P energy: -89.946 bonds (distance) P-C4' energy: -90.557 flat angles C4'-P-C4' energy: -119.873 flat angles P-C4'-P energy: -85.378 tors. eta vs tors. theta energy: -130.055 Dist. restrs. and SS energy: 10.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1719.890632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.890632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.650059 (E_RNA) where: Base-Base interactions energy: -1233.234 where: short stacking energy: -515.810 Base-Backbone interact. energy: -0.354 local terms energy: -494.062136 where: bonds (distance) C4'-P energy: -89.359 bonds (distance) P-C4' energy: -91.164 flat angles C4'-P-C4' energy: -116.062 flat angles P-C4'-P energy: -70.542 tors. eta vs tors. theta energy: -126.936 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1617.500618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.500618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.387846 (E_RNA) where: Base-Base interactions energy: -1162.341 where: short stacking energy: -471.144 Base-Backbone interact. energy: -1.905 local terms energy: -460.141365 where: bonds (distance) C4'-P energy: -84.919 bonds (distance) P-C4' energy: -100.066 flat angles C4'-P-C4' energy: -106.709 flat angles P-C4'-P energy: -60.548 tors. eta vs tors. theta energy: -107.899 Dist. restrs. and SS energy: 6.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1500.522868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.522868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.430792 (E_RNA) where: Base-Base interactions energy: -1069.437 where: short stacking energy: -433.056 Base-Backbone interact. energy: 1.649 local terms energy: -441.643320 where: bonds (distance) C4'-P energy: -96.036 bonds (distance) P-C4' energy: -87.327 flat angles C4'-P-C4' energy: -98.305 flat angles P-C4'-P energy: -51.149 tors. eta vs tors. theta energy: -108.826 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1397.571602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.571602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.596491 (E_RNA) where: Base-Base interactions energy: -992.834 where: short stacking energy: -427.329 Base-Backbone interact. energy: -2.266 local terms energy: -410.495583 where: bonds (distance) C4'-P energy: -89.604 bonds (distance) P-C4' energy: -80.500 flat angles C4'-P-C4' energy: -90.157 flat angles P-C4'-P energy: -45.585 tors. eta vs tors. theta energy: -104.649 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: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2188.327613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.327613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.594267 (E_RNA) where: Base-Base interactions energy: -1574.691 where: short stacking energy: -676.826 Base-Backbone interact. energy: -1.958 local terms energy: -614.945036 where: bonds (distance) C4'-P energy: -99.951 bonds (distance) P-C4' energy: -116.364 flat angles C4'-P-C4' energy: -127.671 flat angles P-C4'-P energy: -94.536 tors. eta vs tors. theta energy: -176.423 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2117.250231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.250231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.938798 (E_RNA) where: Base-Base interactions energy: -1530.811 where: short stacking energy: -637.962 Base-Backbone interact. energy: -0.587 local terms energy: -587.541144 where: bonds (distance) C4'-P energy: -115.429 bonds (distance) P-C4' energy: -108.379 flat angles C4'-P-C4' energy: -129.878 flat angles P-C4'-P energy: -72.234 tors. eta vs tors. theta energy: -161.621 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2031.780201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.780201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.300488 (E_RNA) where: Base-Base interactions energy: -1480.078 where: short stacking energy: -608.413 Base-Backbone interact. energy: -0.342 local terms energy: -552.881262 where: bonds (distance) C4'-P energy: -97.130 bonds (distance) P-C4' energy: -95.591 flat angles C4'-P-C4' energy: -121.969 flat angles P-C4'-P energy: -75.920 tors. eta vs tors. theta energy: -162.272 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1985.177118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.177118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.343036 (E_RNA) where: Base-Base interactions energy: -1441.966 where: short stacking energy: -574.489 Base-Backbone interact. energy: -0.642 local terms energy: -549.734192 where: bonds (distance) C4'-P energy: -96.147 bonds (distance) P-C4' energy: -110.285 flat angles C4'-P-C4' energy: -116.371 flat angles P-C4'-P energy: -72.104 tors. eta vs tors. theta energy: -154.829 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1860.518437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.518437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.011780 (E_RNA) where: Base-Base interactions energy: -1336.978 where: short stacking energy: -558.157 Base-Backbone interact. energy: -0.790 local terms energy: -530.243961 where: bonds (distance) C4'-P energy: -95.288 bonds (distance) P-C4' energy: -102.348 flat angles C4'-P-C4' energy: -114.872 flat angles P-C4'-P energy: -70.234 tors. eta vs tors. theta energy: -147.503 Dist. restrs. and SS energy: 7.493 (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: 138 Temperature: 1.150000 Total energy: -1793.175523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.175523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.792925 (E_RNA) where: Base-Base interactions energy: -1288.780 where: short stacking energy: -514.847 Base-Backbone interact. energy: 3.302 local terms energy: -515.313965 where: bonds (distance) C4'-P energy: -105.237 bonds (distance) P-C4' energy: -98.960 flat angles C4'-P-C4' energy: -112.725 flat angles P-C4'-P energy: -78.462 tors. eta vs tors. theta energy: -119.930 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1732.121271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.121271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.442109 (E_RNA) where: Base-Base interactions energy: -1255.467 where: short stacking energy: -534.155 Base-Backbone interact. energy: -0.372 local terms energy: -479.602741 where: bonds (distance) C4'-P energy: -84.138 bonds (distance) P-C4' energy: -79.373 flat angles C4'-P-C4' energy: -117.095 flat angles P-C4'-P energy: -70.217 tors. eta vs tors. theta energy: -128.779 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1576.161655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.161655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.114423 (E_RNA) where: Base-Base interactions energy: -1129.909 where: short stacking energy: -460.431 Base-Backbone interact. energy: -1.253 local terms energy: -451.951882 where: bonds (distance) C4'-P energy: -79.378 bonds (distance) P-C4' energy: -102.626 flat angles C4'-P-C4' energy: -107.306 flat angles P-C4'-P energy: -50.674 tors. eta vs tors. theta energy: -111.967 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1488.309609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.309609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.707651 (E_RNA) where: Base-Base interactions energy: -1065.844 where: short stacking energy: -439.198 Base-Backbone interact. energy: -0.724 local terms energy: -436.139421 where: bonds (distance) C4'-P energy: -96.805 bonds (distance) P-C4' energy: -86.425 flat angles C4'-P-C4' energy: -90.663 flat angles P-C4'-P energy: -50.873 tors. eta vs tors. theta energy: -111.374 Dist. restrs. and SS energy: 14.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1433.994095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.994095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.062424 (E_RNA) where: Base-Base interactions energy: -1018.126 where: short stacking energy: -444.589 Base-Backbone interact. energy: 3.072 local terms energy: -432.008642 where: bonds (distance) C4'-P energy: -84.624 bonds (distance) P-C4' energy: -87.499 flat angles C4'-P-C4' energy: -90.790 flat angles P-C4'-P energy: -61.089 tors. eta vs tors. theta energy: -108.006 Dist. restrs. and SS energy: 13.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2158.837394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.837394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.492952 (E_RNA) where: Base-Base interactions energy: -1554.652 where: short stacking energy: -655.880 Base-Backbone interact. energy: 1.721 local terms energy: -607.561189 where: bonds (distance) C4'-P energy: -103.397 bonds (distance) P-C4' energy: -116.736 flat angles C4'-P-C4' energy: -129.398 flat angles P-C4'-P energy: -87.379 tors. eta vs tors. theta energy: -170.651 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: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2126.774480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.774480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.607992 (E_RNA) where: Base-Base interactions energy: -1525.610 where: short stacking energy: -636.616 Base-Backbone interact. energy: -0.676 local terms energy: -602.322232 where: bonds (distance) C4'-P energy: -98.298 bonds (distance) P-C4' energy: -117.385 flat angles C4'-P-C4' energy: -134.197 flat angles P-C4'-P energy: -87.598 tors. eta vs tors. theta energy: -164.844 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2022.778447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.778447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.334648 (E_RNA) where: Base-Base interactions energy: -1446.977 where: short stacking energy: -595.175 Base-Backbone interact. energy: -3.535 local terms energy: -573.823326 where: bonds (distance) C4'-P energy: -100.817 bonds (distance) P-C4' energy: -104.946 flat angles C4'-P-C4' energy: -128.480 flat angles P-C4'-P energy: -76.379 tors. eta vs tors. theta energy: -163.202 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1980.058586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.058586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.455126 (E_RNA) where: Base-Base interactions energy: -1439.216 where: short stacking energy: -584.888 Base-Backbone interact. energy: -3.118 local terms energy: -547.121180 where: bonds (distance) C4'-P energy: -89.631 bonds (distance) P-C4' energy: -106.796 flat angles C4'-P-C4' energy: -125.868 flat angles P-C4'-P energy: -79.169 tors. eta vs tors. theta energy: -145.656 Dist. restrs. and SS energy: 9.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1838.663576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.663576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.731359 (E_RNA) where: Base-Base interactions energy: -1309.010 where: short stacking energy: -536.324 Base-Backbone interact. energy: -3.159 local terms energy: -532.562546 where: bonds (distance) C4'-P energy: -99.181 bonds (distance) P-C4' energy: -103.646 flat angles C4'-P-C4' energy: -109.699 flat angles P-C4'-P energy: -73.511 tors. eta vs tors. theta energy: -146.526 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1829.476870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.476870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.253159 (E_RNA) where: Base-Base interactions energy: -1331.684 where: short stacking energy: -551.697 Base-Backbone interact. energy: -0.377 local terms energy: -506.191826 where: bonds (distance) C4'-P energy: -97.324 bonds (distance) P-C4' energy: -88.095 flat angles C4'-P-C4' energy: -123.754 flat angles P-C4'-P energy: -63.935 tors. eta vs tors. theta energy: -133.083 Dist. restrs. and SS energy: 8.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1756.131049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.131049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.599871 (E_RNA) where: Base-Base interactions energy: -1262.714 where: short stacking energy: -548.804 Base-Backbone interact. energy: -2.140 local terms energy: -498.746365 where: bonds (distance) C4'-P energy: -93.545 bonds (distance) P-C4' energy: -94.301 flat angles C4'-P-C4' energy: -103.091 flat angles P-C4'-P energy: -73.038 tors. eta vs tors. theta energy: -134.772 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1625.047416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.047416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.797383 (E_RNA) where: Base-Base interactions energy: -1142.130 where: short stacking energy: -452.817 Base-Backbone interact. energy: -5.376 local terms energy: -488.291865 where: bonds (distance) C4'-P energy: -108.020 bonds (distance) P-C4' energy: -98.704 flat angles C4'-P-C4' energy: -104.463 flat angles P-C4'-P energy: -62.961 tors. eta vs tors. theta energy: -114.143 Dist. restrs. and SS energy: 10.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1607.639964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.639964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.789103 (E_RNA) where: Base-Base interactions energy: -1144.277 where: short stacking energy: -483.498 Base-Backbone interact. energy: -0.212 local terms energy: -470.300370 where: bonds (distance) C4'-P energy: -91.712 bonds (distance) P-C4' energy: -86.390 flat angles C4'-P-C4' energy: -120.195 flat angles P-C4'-P energy: -54.770 tors. eta vs tors. theta energy: -117.234 Dist. restrs. and SS energy: 7.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1403.364427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.364427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.728956 (E_RNA) where: Base-Base interactions energy: -987.913 where: short stacking energy: -421.015 Base-Backbone interact. energy: -0.096 local terms energy: -431.720498 where: bonds (distance) C4'-P energy: -94.465 bonds (distance) P-C4' energy: -80.640 flat angles C4'-P-C4' energy: -97.480 flat angles P-C4'-P energy: -65.575 tors. eta vs tors. theta energy: -93.561 Dist. restrs. and SS energy: 16.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2140.946007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.946007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.301932 (E_RNA) where: Base-Base interactions energy: -1531.558 where: short stacking energy: -622.779 Base-Backbone interact. energy: -3.975 local terms energy: -606.768405 where: bonds (distance) C4'-P energy: -113.198 bonds (distance) P-C4' energy: -117.952 flat angles C4'-P-C4' energy: -126.752 flat angles P-C4'-P energy: -84.939 tors. eta vs tors. theta energy: -163.927 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: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2129.039084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.039084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.655677 (E_RNA) where: Base-Base interactions energy: -1536.367 where: short stacking energy: -642.542 Base-Backbone interact. energy: -1.861 local terms energy: -593.427015 where: bonds (distance) C4'-P energy: -105.359 bonds (distance) P-C4' energy: -99.797 flat angles C4'-P-C4' energy: -133.450 flat angles P-C4'-P energy: -85.223 tors. eta vs tors. theta energy: -169.598 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2014.101683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.101683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.220788 (E_RNA) where: Base-Base interactions energy: -1456.527 where: short stacking energy: -595.173 Base-Backbone interact. energy: 0.021 local terms energy: -567.714814 where: bonds (distance) C4'-P energy: -101.280 bonds (distance) P-C4' energy: -107.341 flat angles C4'-P-C4' energy: -125.532 flat angles P-C4'-P energy: -76.649 tors. eta vs tors. theta energy: -156.914 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: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2004.422713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.422713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.619672 (E_RNA) where: Base-Base interactions energy: -1426.480 where: short stacking energy: -601.837 Base-Backbone interact. energy: -3.086 local terms energy: -583.053519 where: bonds (distance) C4'-P energy: -104.072 bonds (distance) P-C4' energy: -108.133 flat angles C4'-P-C4' energy: -123.194 flat angles P-C4'-P energy: -84.363 tors. eta vs tors. theta energy: -163.293 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1847.021142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.021142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.745926 (E_RNA) where: Base-Base interactions energy: -1327.003 where: short stacking energy: -561.712 Base-Backbone interact. energy: 1.393 local terms energy: -526.136079 where: bonds (distance) C4'-P energy: -91.586 bonds (distance) P-C4' energy: -101.458 flat angles C4'-P-C4' energy: -113.274 flat angles P-C4'-P energy: -77.648 tors. eta vs tors. theta energy: -142.170 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1816.232043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.232043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.698613 (E_RNA) where: Base-Base interactions energy: -1300.822 where: short stacking energy: -558.468 Base-Backbone interact. energy: -1.968 local terms energy: -518.908613 where: bonds (distance) C4'-P energy: -92.234 bonds (distance) P-C4' energy: -89.853 flat angles C4'-P-C4' energy: -108.806 flat angles P-C4'-P energy: -83.229 tors. eta vs tors. theta energy: -144.787 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: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1724.363479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.363479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.786949 (E_RNA) where: Base-Base interactions energy: -1233.950 where: short stacking energy: -512.932 Base-Backbone interact. energy: 1.473 local terms energy: -498.309998 where: bonds (distance) C4'-P energy: -83.046 bonds (distance) P-C4' energy: -102.038 flat angles C4'-P-C4' energy: -117.438 flat angles P-C4'-P energy: -74.823 tors. eta vs tors. theta energy: -120.965 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1605.524797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.524797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.413305 (E_RNA) where: Base-Base interactions energy: -1156.010 where: short stacking energy: -481.523 Base-Backbone interact. energy: -2.706 local terms energy: -454.697104 where: bonds (distance) C4'-P energy: -87.597 bonds (distance) P-C4' energy: -75.330 flat angles C4'-P-C4' energy: -109.956 flat angles P-C4'-P energy: -71.278 tors. eta vs tors. theta energy: -110.536 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: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1508.963873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.963873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.867952 (E_RNA) where: Base-Base interactions energy: -1103.032 where: short stacking energy: -450.601 Base-Backbone interact. energy: 1.137 local terms energy: -414.972576 where: bonds (distance) C4'-P energy: -79.206 bonds (distance) P-C4' energy: -98.248 flat angles C4'-P-C4' energy: -75.621 flat angles P-C4'-P energy: -57.028 tors. eta vs tors. theta energy: -104.870 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1393.026370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.026370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.491133 (E_RNA) where: Base-Base interactions energy: -1000.937 where: short stacking energy: -420.766 Base-Backbone interact. energy: -1.551 local terms energy: -415.003161 where: bonds (distance) C4'-P energy: -84.438 bonds (distance) P-C4' energy: -90.152 flat angles C4'-P-C4' energy: -91.500 flat angles P-C4'-P energy: -58.565 tors. eta vs tors. theta energy: -90.348 Dist. restrs. and SS energy: 24.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2139.464004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.464004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.399872 (E_RNA) where: Base-Base interactions energy: -1543.038 where: short stacking energy: -619.251 Base-Backbone interact. energy: -3.541 local terms energy: -594.820334 where: bonds (distance) C4'-P energy: -113.636 bonds (distance) P-C4' energy: -110.780 flat angles C4'-P-C4' energy: -125.843 flat angles P-C4'-P energy: -80.934 tors. eta vs tors. theta energy: -163.628 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: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2106.913316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.913316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.810859 (E_RNA) where: Base-Base interactions energy: -1539.800 where: short stacking energy: -624.598 Base-Backbone interact. energy: -1.041 local terms energy: -567.970388 where: bonds (distance) C4'-P energy: -92.147 bonds (distance) P-C4' energy: -105.635 flat angles C4'-P-C4' energy: -126.345 flat angles P-C4'-P energy: -74.819 tors. eta vs tors. theta energy: -169.025 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2015.207442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.207442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.380647 (E_RNA) where: Base-Base interactions energy: -1443.721 where: short stacking energy: -594.968 Base-Backbone interact. energy: -0.326 local terms energy: -583.333774 where: bonds (distance) C4'-P energy: -117.846 bonds (distance) P-C4' energy: -107.593 flat angles C4'-P-C4' energy: -126.979 flat angles P-C4'-P energy: -81.242 tors. eta vs tors. theta energy: -149.674 Dist. restrs. and SS energy: 12.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1983.391983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.391983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.013582 (E_RNA) where: Base-Base interactions energy: -1441.386 where: short stacking energy: -612.112 Base-Backbone interact. energy: -1.784 local terms energy: -549.843273 where: bonds (distance) C4'-P energy: -91.730 bonds (distance) P-C4' energy: -104.863 flat angles C4'-P-C4' energy: -114.888 flat angles P-C4'-P energy: -83.141 tors. eta vs tors. theta energy: -155.222 Dist. restrs. and SS energy: 9.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1862.869174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.869174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.384970 (E_RNA) where: Base-Base interactions energy: -1348.170 where: short stacking energy: -566.354 Base-Backbone interact. energy: -0.998 local terms energy: -519.216920 where: bonds (distance) C4'-P energy: -95.822 bonds (distance) P-C4' energy: -97.449 flat angles C4'-P-C4' energy: -105.695 flat angles P-C4'-P energy: -82.126 tors. eta vs tors. theta energy: -138.125 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1777.412433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.412433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.452620 (E_RNA) where: Base-Base interactions energy: -1261.436 where: short stacking energy: -540.875 Base-Backbone interact. energy: -2.379 local terms energy: -518.637673 where: bonds (distance) C4'-P energy: -94.270 bonds (distance) P-C4' energy: -96.021 flat angles C4'-P-C4' energy: -115.207 flat angles P-C4'-P energy: -80.119 tors. eta vs tors. theta energy: -133.021 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: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1753.047332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.047332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.464595 (E_RNA) where: Base-Base interactions energy: -1251.728 where: short stacking energy: -523.588 Base-Backbone interact. energy: 7.315 local terms energy: -516.052377 where: bonds (distance) C4'-P energy: -109.981 bonds (distance) P-C4' energy: -92.186 flat angles C4'-P-C4' energy: -117.072 flat angles P-C4'-P energy: -70.991 tors. eta vs tors. theta energy: -125.822 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1582.949392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.949392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.247154 (E_RNA) where: Base-Base interactions energy: -1112.739 where: short stacking energy: -488.912 Base-Backbone interact. energy: 0.236 local terms energy: -481.744032 where: bonds (distance) C4'-P energy: -98.378 bonds (distance) P-C4' energy: -97.844 flat angles C4'-P-C4' energy: -106.159 flat angles P-C4'-P energy: -65.159 tors. eta vs tors. theta energy: -114.204 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: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1544.695301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.695301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.091682 (E_RNA) where: Base-Base interactions energy: -1114.090 where: short stacking energy: -457.512 Base-Backbone interact. energy: -1.773 local terms energy: -441.228543 where: bonds (distance) C4'-P energy: -89.185 bonds (distance) P-C4' energy: -101.578 flat angles C4'-P-C4' energy: -87.769 flat angles P-C4'-P energy: -60.315 tors. eta vs tors. theta energy: -102.381 Dist. restrs. and SS energy: 12.396 (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: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1403.719177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.719177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.125764 (E_RNA) where: Base-Base interactions energy: -973.616 where: short stacking energy: -413.121 Base-Backbone interact. energy: 0.307 local terms energy: -444.816879 where: bonds (distance) C4'-P energy: -85.057 bonds (distance) P-C4' energy: -97.739 flat angles C4'-P-C4' energy: -98.834 flat angles P-C4'-P energy: -69.960 tors. eta vs tors. theta energy: -93.228 Dist. restrs. and SS energy: 14.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2141.382475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.382475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.568783 (E_RNA) where: Base-Base interactions energy: -1543.129 where: short stacking energy: -614.928 Base-Backbone interact. energy: -1.556 local terms energy: -598.884147 where: bonds (distance) C4'-P energy: -115.195 bonds (distance) P-C4' energy: -107.039 flat angles C4'-P-C4' energy: -133.633 flat angles P-C4'-P energy: -87.622 tors. eta vs tors. theta energy: -155.395 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2125.864734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.864734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.412744 (E_RNA) where: Base-Base interactions energy: -1522.129 where: short stacking energy: -637.899 Base-Backbone interact. energy: -2.110 local terms energy: -603.172807 where: bonds (distance) C4'-P energy: -106.586 bonds (distance) P-C4' energy: -113.335 flat angles C4'-P-C4' energy: -130.340 flat angles P-C4'-P energy: -76.959 tors. eta vs tors. theta energy: -175.953 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: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2010.898298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.898298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.750743 (E_RNA) where: Base-Base interactions energy: -1445.465 where: short stacking energy: -594.953 Base-Backbone interact. energy: -2.187 local terms energy: -571.098903 where: bonds (distance) C4'-P energy: -97.127 bonds (distance) P-C4' energy: -106.596 flat angles C4'-P-C4' energy: -125.497 flat angles P-C4'-P energy: -88.935 tors. eta vs tors. theta energy: -152.945 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: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1993.346406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.346406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.000562 (E_RNA) where: Base-Base interactions energy: -1415.330 where: short stacking energy: -581.662 Base-Backbone interact. energy: -0.741 local terms energy: -578.929603 where: bonds (distance) C4'-P energy: -103.351 bonds (distance) P-C4' energy: -102.556 flat angles C4'-P-C4' energy: -125.908 flat angles P-C4'-P energy: -84.722 tors. eta vs tors. theta energy: -162.392 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: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1863.330506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.330506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.052210 (E_RNA) where: Base-Base interactions energy: -1337.491 where: short stacking energy: -543.311 Base-Backbone interact. energy: -0.928 local terms energy: -530.633640 where: bonds (distance) C4'-P energy: -91.013 bonds (distance) P-C4' energy: -117.581 flat angles C4'-P-C4' energy: -118.624 flat angles P-C4'-P energy: -63.058 tors. eta vs tors. theta energy: -140.358 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1795.546901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.546901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.501845 (E_RNA) where: Base-Base interactions energy: -1297.783 where: short stacking energy: -530.024 Base-Backbone interact. energy: 1.639 local terms energy: -503.358424 where: bonds (distance) C4'-P energy: -80.494 bonds (distance) P-C4' energy: -113.087 flat angles C4'-P-C4' energy: -109.898 flat angles P-C4'-P energy: -55.651 tors. eta vs tors. theta energy: -144.229 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1751.323077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.323077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.283087 (E_RNA) where: Base-Base interactions energy: -1252.378 where: short stacking energy: -521.903 Base-Backbone interact. energy: -2.784 local terms energy: -501.121415 where: bonds (distance) C4'-P energy: -96.891 bonds (distance) P-C4' energy: -95.890 flat angles C4'-P-C4' energy: -114.940 flat angles P-C4'-P energy: -74.800 tors. eta vs tors. theta energy: -118.600 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1594.242236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.242236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.914727 (E_RNA) where: Base-Base interactions energy: -1133.680 where: short stacking energy: -485.838 Base-Backbone interact. energy: -0.434 local terms energy: -465.800314 where: bonds (distance) C4'-P energy: -92.542 bonds (distance) P-C4' energy: -82.313 flat angles C4'-P-C4' energy: -102.090 flat angles P-C4'-P energy: -60.339 tors. eta vs tors. theta energy: -128.516 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1579.213585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.213585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.208137 (E_RNA) where: Base-Base interactions energy: -1128.969 where: short stacking energy: -488.985 Base-Backbone interact. energy: 0.809 local terms energy: -464.048612 where: bonds (distance) C4'-P energy: -92.276 bonds (distance) P-C4' energy: -105.782 flat angles C4'-P-C4' energy: -102.037 flat angles P-C4'-P energy: -52.366 tors. eta vs tors. theta energy: -111.587 Dist. restrs. and SS energy: 12.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1446.525028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.525028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.116611 (E_RNA) where: Base-Base interactions energy: -1050.586 where: short stacking energy: -430.168 Base-Backbone interact. energy: -1.258 local terms energy: -408.272252 where: bonds (distance) C4'-P energy: -81.788 bonds (distance) P-C4' energy: -79.059 flat angles C4'-P-C4' energy: -85.759 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -116.506 Dist. restrs. and SS energy: 13.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2135.903913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.903913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.095722 (E_RNA) where: Base-Base interactions energy: -1546.074 where: short stacking energy: -634.101 Base-Backbone interact. energy: -2.140 local terms energy: -589.881147 where: bonds (distance) C4'-P energy: -114.424 bonds (distance) P-C4' energy: -98.190 flat angles C4'-P-C4' energy: -130.738 flat angles P-C4'-P energy: -83.971 tors. eta vs tors. theta energy: -162.558 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: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2136.486246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.486246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.439850 (E_RNA) where: Base-Base interactions energy: -1528.645 where: short stacking energy: -638.592 Base-Backbone interact. energy: -1.828 local terms energy: -607.966876 where: bonds (distance) C4'-P energy: -112.958 bonds (distance) P-C4' energy: -112.506 flat angles C4'-P-C4' energy: -122.167 flat angles P-C4'-P energy: -83.660 tors. eta vs tors. theta energy: -176.676 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2011.132220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.132220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.320890 (E_RNA) where: Base-Base interactions energy: -1449.410 where: short stacking energy: -599.701 Base-Backbone interact. energy: 0.027 local terms energy: -569.937496 where: bonds (distance) C4'-P energy: -109.178 bonds (distance) P-C4' energy: -89.918 flat angles C4'-P-C4' energy: -133.688 flat angles P-C4'-P energy: -85.233 tors. eta vs tors. theta energy: -151.920 Dist. restrs. and SS energy: 8.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2019.481484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.481484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.104637 (E_RNA) where: Base-Base interactions energy: -1438.337 where: short stacking energy: -620.536 Base-Backbone interact. energy: -2.278 local terms energy: -581.489656 where: bonds (distance) C4'-P energy: -103.318 bonds (distance) P-C4' energy: -100.120 flat angles C4'-P-C4' energy: -126.753 flat angles P-C4'-P energy: -86.938 tors. eta vs tors. theta energy: -164.360 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1881.683922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.683922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.998863 (E_RNA) where: Base-Base interactions energy: -1318.500 where: short stacking energy: -562.179 Base-Backbone interact. energy: -1.416 local terms energy: -568.083171 where: bonds (distance) C4'-P energy: -108.892 bonds (distance) P-C4' energy: -117.480 flat angles C4'-P-C4' energy: -118.379 flat angles P-C4'-P energy: -79.116 tors. eta vs tors. theta energy: -144.217 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1772.523346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.523346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.142773 (E_RNA) where: Base-Base interactions energy: -1258.097 where: short stacking energy: -522.501 Base-Backbone interact. energy: -1.436 local terms energy: -516.609238 where: bonds (distance) C4'-P energy: -87.095 bonds (distance) P-C4' energy: -103.026 flat angles C4'-P-C4' energy: -112.846 flat angles P-C4'-P energy: -74.654 tors. eta vs tors. theta energy: -138.989 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: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1745.431451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.431451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.644281 (E_RNA) where: Base-Base interactions energy: -1276.786 where: short stacking energy: -535.006 Base-Backbone interact. energy: -0.527 local terms energy: -477.330725 where: bonds (distance) C4'-P energy: -88.470 bonds (distance) P-C4' energy: -91.647 flat angles C4'-P-C4' energy: -112.406 flat angles P-C4'-P energy: -50.992 tors. eta vs tors. theta energy: -133.816 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1593.586173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.586173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.078173 (E_RNA) where: Base-Base interactions energy: -1125.038 where: short stacking energy: -445.550 Base-Backbone interact. energy: -1.400 local terms energy: -478.639951 where: bonds (distance) C4'-P energy: -98.399 bonds (distance) P-C4' energy: -83.067 flat angles C4'-P-C4' energy: -111.258 flat angles P-C4'-P energy: -76.493 tors. eta vs tors. theta energy: -109.424 Dist. restrs. and SS energy: 11.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1527.561956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.561956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.167981 (E_RNA) where: Base-Base interactions energy: -1097.285 where: short stacking energy: -435.977 Base-Backbone interact. energy: 4.741 local terms energy: -440.624316 where: bonds (distance) C4'-P energy: -79.893 bonds (distance) P-C4' energy: -97.686 flat angles C4'-P-C4' energy: -97.719 flat angles P-C4'-P energy: -59.865 tors. eta vs tors. theta energy: -105.461 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1425.521128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.521128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.717120 (E_RNA) where: Base-Base interactions energy: -1009.423 where: short stacking energy: -420.890 Base-Backbone interact. energy: 0.803 local terms energy: -432.096289 where: bonds (distance) C4'-P energy: -67.898 bonds (distance) P-C4' energy: -94.711 flat angles C4'-P-C4' energy: -100.683 flat angles P-C4'-P energy: -64.516 tors. eta vs tors. theta energy: -104.288 Dist. restrs. and SS energy: 15.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2173.091027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.091027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.110252 (E_RNA) where: Base-Base interactions energy: -1560.791 where: short stacking energy: -638.231 Base-Backbone interact. energy: -3.009 local terms energy: -612.310360 where: bonds (distance) C4'-P energy: -98.592 bonds (distance) P-C4' energy: -123.903 flat angles C4'-P-C4' energy: -128.983 flat angles P-C4'-P energy: -90.686 tors. eta vs tors. theta energy: -170.146 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2114.199803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.199803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.530433 (E_RNA) where: Base-Base interactions energy: -1502.772 where: short stacking energy: -641.578 Base-Backbone interact. energy: -1.810 local terms energy: -611.948445 where: bonds (distance) C4'-P energy: -97.546 bonds (distance) P-C4' energy: -100.867 flat angles C4'-P-C4' energy: -138.940 flat angles P-C4'-P energy: -95.363 tors. eta vs tors. theta energy: -179.232 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1984.840050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.840050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.272155 (E_RNA) where: Base-Base interactions energy: -1430.620 where: short stacking energy: -586.222 Base-Backbone interact. energy: -0.974 local terms energy: -557.678238 where: bonds (distance) C4'-P energy: -105.844 bonds (distance) P-C4' energy: -123.577 flat angles C4'-P-C4' energy: -119.188 flat angles P-C4'-P energy: -63.927 tors. eta vs tors. theta energy: -145.143 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1994.697348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.697348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.875234 (E_RNA) where: Base-Base interactions energy: -1446.417 where: short stacking energy: -600.307 Base-Backbone interact. energy: -1.762 local terms energy: -549.696091 where: bonds (distance) C4'-P energy: -102.281 bonds (distance) P-C4' energy: -102.092 flat angles C4'-P-C4' energy: -126.424 flat angles P-C4'-P energy: -67.307 tors. eta vs tors. theta energy: -151.591 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: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1881.322851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.322851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.817176 (E_RNA) where: Base-Base interactions energy: -1352.710 where: short stacking energy: -574.485 Base-Backbone interact. energy: -1.137 local terms energy: -534.970163 where: bonds (distance) C4'-P energy: -98.547 bonds (distance) P-C4' energy: -101.460 flat angles C4'-P-C4' energy: -108.577 flat angles P-C4'-P energy: -76.345 tors. eta vs tors. theta energy: -150.041 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: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1793.476049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.476049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.951258 (E_RNA) where: Base-Base interactions energy: -1280.819 where: short stacking energy: -535.535 Base-Backbone interact. energy: -1.543 local terms energy: -515.589101 where: bonds (distance) C4'-P energy: -100.802 bonds (distance) P-C4' energy: -89.122 flat angles C4'-P-C4' energy: -119.185 flat angles P-C4'-P energy: -74.175 tors. eta vs tors. theta energy: -132.305 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: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1756.523430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.523430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.908502 (E_RNA) where: Base-Base interactions energy: -1263.011 where: short stacking energy: -525.642 Base-Backbone interact. energy: 0.345 local terms energy: -502.242800 where: bonds (distance) C4'-P energy: -97.378 bonds (distance) P-C4' energy: -93.526 flat angles C4'-P-C4' energy: -114.872 flat angles P-C4'-P energy: -69.312 tors. eta vs tors. theta energy: -127.155 Dist. restrs. and SS energy: 8.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1687.229906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.229906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.945392 (E_RNA) where: Base-Base interactions energy: -1207.664 where: short stacking energy: -496.813 Base-Backbone interact. energy: -2.870 local terms energy: -484.411467 where: bonds (distance) C4'-P energy: -79.393 bonds (distance) P-C4' energy: -95.973 flat angles C4'-P-C4' energy: -111.525 flat angles P-C4'-P energy: -80.388 tors. eta vs tors. theta energy: -117.133 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1561.056933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.056933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.052582 (E_RNA) where: Base-Base interactions energy: -1097.112 where: short stacking energy: -451.843 Base-Backbone interact. energy: -2.328 local terms energy: -471.612984 where: bonds (distance) C4'-P energy: -82.717 bonds (distance) P-C4' energy: -102.346 flat angles C4'-P-C4' energy: -109.803 flat angles P-C4'-P energy: -61.895 tors. eta vs tors. theta energy: -114.851 Dist. restrs. and SS energy: 9.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1440.944968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.944968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.713778 (E_RNA) where: Base-Base interactions energy: -1033.472 where: short stacking energy: -418.587 Base-Backbone interact. energy: -0.896 local terms energy: -415.346587 where: bonds (distance) C4'-P energy: -86.170 bonds (distance) P-C4' energy: -90.828 flat angles C4'-P-C4' energy: -89.908 flat angles P-C4'-P energy: -55.598 tors. eta vs tors. theta energy: -92.842 Dist. restrs. and SS energy: 8.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2159.005835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.005835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.881285 (E_RNA) where: Base-Base interactions energy: -1560.669 where: short stacking energy: -643.543 Base-Backbone interact. energy: -3.501 local terms energy: -597.711287 where: bonds (distance) C4'-P energy: -103.783 bonds (distance) P-C4' energy: -112.806 flat angles C4'-P-C4' energy: -123.650 flat angles P-C4'-P energy: -89.506 tors. eta vs tors. theta energy: -167.966 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2118.077112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.077112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.676480 (E_RNA) where: Base-Base interactions energy: -1501.845 where: short stacking energy: -652.396 Base-Backbone interact. energy: -2.765 local terms energy: -616.066326 where: bonds (distance) C4'-P energy: -103.149 bonds (distance) P-C4' energy: -116.789 flat angles C4'-P-C4' energy: -119.927 flat angles P-C4'-P energy: -91.624 tors. eta vs tors. theta energy: -184.577 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1977.454317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.454317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.686329 (E_RNA) where: Base-Base interactions energy: -1441.588 where: short stacking energy: -579.026 Base-Backbone interact. energy: -1.681 local terms energy: -540.417494 where: bonds (distance) C4'-P energy: -104.002 bonds (distance) P-C4' energy: -97.735 flat angles C4'-P-C4' energy: -122.057 flat angles P-C4'-P energy: -75.216 tors. eta vs tors. theta energy: -141.408 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2016.166263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.166263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.363917 (E_RNA) where: Base-Base interactions energy: -1448.309 where: short stacking energy: -601.907 Base-Backbone interact. energy: -0.588 local terms energy: -570.467128 where: bonds (distance) C4'-P energy: -86.820 bonds (distance) P-C4' energy: -123.031 flat angles C4'-P-C4' energy: -128.098 flat angles P-C4'-P energy: -70.770 tors. eta vs tors. theta energy: -161.749 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1876.729402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.729402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.717461 (E_RNA) where: Base-Base interactions energy: -1362.449 where: short stacking energy: -559.818 Base-Backbone interact. energy: -2.200 local terms energy: -519.068632 where: bonds (distance) C4'-P energy: -98.151 bonds (distance) P-C4' energy: -97.653 flat angles C4'-P-C4' energy: -112.072 flat angles P-C4'-P energy: -68.262 tors. eta vs tors. theta energy: -142.930 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: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1753.629822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.629822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.559855 (E_RNA) where: Base-Base interactions energy: -1259.541 where: short stacking energy: -507.335 Base-Backbone interact. energy: 6.057 local terms energy: -506.076409 where: bonds (distance) C4'-P energy: -92.296 bonds (distance) P-C4' energy: -99.028 flat angles C4'-P-C4' energy: -109.734 flat angles P-C4'-P energy: -69.488 tors. eta vs tors. theta energy: -135.530 Dist. restrs. and SS energy: 5.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1715.096052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.096052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.885410 (E_RNA) where: Base-Base interactions energy: -1239.945 where: short stacking energy: -513.184 Base-Backbone interact. energy: -3.590 local terms energy: -479.350939 where: bonds (distance) C4'-P energy: -86.654 bonds (distance) P-C4' energy: -86.872 flat angles C4'-P-C4' energy: -107.365 flat angles P-C4'-P energy: -73.013 tors. eta vs tors. theta energy: -125.447 Dist. restrs. and SS energy: 7.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1703.980872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.980872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.645390 (E_RNA) where: Base-Base interactions energy: -1232.427 where: short stacking energy: -498.130 Base-Backbone interact. energy: -1.455 local terms energy: -477.763433 where: bonds (distance) C4'-P energy: -86.465 bonds (distance) P-C4' energy: -87.863 flat angles C4'-P-C4' energy: -115.890 flat angles P-C4'-P energy: -68.452 tors. eta vs tors. theta energy: -119.093 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1574.778184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.778184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.167227 (E_RNA) where: Base-Base interactions energy: -1149.853 where: short stacking energy: -487.143 Base-Backbone interact. energy: 2.952 local terms energy: -439.265443 where: bonds (distance) C4'-P energy: -85.289 bonds (distance) P-C4' energy: -100.232 flat angles C4'-P-C4' energy: -101.306 flat angles P-C4'-P energy: -46.858 tors. eta vs tors. theta energy: -105.580 Dist. restrs. and SS energy: 11.389 (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: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1430.618801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.618801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.896727 (E_RNA) where: Base-Base interactions energy: -1028.738 where: short stacking energy: -398.527 Base-Backbone interact. energy: -2.665 local terms energy: -408.493128 where: bonds (distance) C4'-P energy: -109.262 bonds (distance) P-C4' energy: -83.983 flat angles C4'-P-C4' energy: -86.098 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -85.220 Dist. restrs. and SS energy: 9.278 (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: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2163.223766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.223766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.856568 (E_RNA) where: Base-Base interactions energy: -1568.039 where: short stacking energy: -639.140 Base-Backbone interact. energy: -4.337 local terms energy: -592.480876 where: bonds (distance) C4'-P energy: -113.876 bonds (distance) P-C4' energy: -117.721 flat angles C4'-P-C4' energy: -123.312 flat angles P-C4'-P energy: -76.953 tors. eta vs tors. theta energy: -160.619 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2136.494610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.494610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.729994 (E_RNA) where: Base-Base interactions energy: -1528.991 where: short stacking energy: -674.041 Base-Backbone interact. energy: -1.503 local terms energy: -609.236879 where: bonds (distance) C4'-P energy: -97.655 bonds (distance) P-C4' energy: -110.847 flat angles C4'-P-C4' energy: -126.081 flat angles P-C4'-P energy: -96.335 tors. eta vs tors. theta energy: -178.318 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: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2013.658631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.658631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.486071 (E_RNA) where: Base-Base interactions energy: -1446.257 where: short stacking energy: -614.084 Base-Backbone interact. energy: -3.947 local terms energy: -566.281631 where: bonds (distance) C4'-P energy: -108.334 bonds (distance) P-C4' energy: -112.792 flat angles C4'-P-C4' energy: -114.541 flat angles P-C4'-P energy: -69.583 tors. eta vs tors. theta energy: -161.031 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1944.078327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.078327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.610594 (E_RNA) where: Base-Base interactions energy: -1409.581 where: short stacking energy: -578.161 Base-Backbone interact. energy: -2.075 local terms energy: -537.954925 where: bonds (distance) C4'-P energy: -96.637 bonds (distance) P-C4' energy: -100.406 flat angles C4'-P-C4' energy: -130.043 flat angles P-C4'-P energy: -68.995 tors. eta vs tors. theta energy: -141.873 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1828.124108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.124108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.211887 (E_RNA) where: Base-Base interactions energy: -1311.100 where: short stacking energy: -542.234 Base-Backbone interact. energy: -1.511 local terms energy: -525.601204 where: bonds (distance) C4'-P energy: -89.430 bonds (distance) P-C4' energy: -102.732 flat angles C4'-P-C4' energy: -121.271 flat angles P-C4'-P energy: -76.088 tors. eta vs tors. theta energy: -136.080 Dist. restrs. and SS energy: 10.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1788.833785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.833785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.534196 (E_RNA) where: Base-Base interactions energy: -1274.854 where: short stacking energy: -540.296 Base-Backbone interact. energy: -1.575 local terms energy: -517.104770 where: bonds (distance) C4'-P energy: -100.900 bonds (distance) P-C4' energy: -95.802 flat angles C4'-P-C4' energy: -115.996 flat angles P-C4'-P energy: -73.846 tors. eta vs tors. theta energy: -130.562 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1689.521799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.521799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.125571 (E_RNA) where: Base-Base interactions energy: -1204.983 where: short stacking energy: -519.947 Base-Backbone interact. energy: -2.048 local terms energy: -488.094183 where: bonds (distance) C4'-P energy: -100.728 bonds (distance) P-C4' energy: -78.695 flat angles C4'-P-C4' energy: -109.520 flat angles P-C4'-P energy: -72.584 tors. eta vs tors. theta energy: -126.567 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1695.049407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.049407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.603254 (E_RNA) where: Base-Base interactions energy: -1248.102 where: short stacking energy: -517.102 Base-Backbone interact. energy: 5.176 local terms energy: -457.677107 where: bonds (distance) C4'-P energy: -85.049 bonds (distance) P-C4' energy: -93.242 flat angles C4'-P-C4' energy: -113.478 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -122.762 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1521.509017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.509017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.078144 (E_RNA) where: Base-Base interactions energy: -1086.172 where: short stacking energy: -460.775 Base-Backbone interact. energy: -1.430 local terms energy: -443.476386 where: bonds (distance) C4'-P energy: -81.591 bonds (distance) P-C4' energy: -94.574 flat angles C4'-P-C4' energy: -104.245 flat angles P-C4'-P energy: -58.186 tors. eta vs tors. theta energy: -104.881 Dist. restrs. and SS energy: 9.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1527.630039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.630039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.979294 (E_RNA) where: Base-Base interactions energy: -1080.308 where: short stacking energy: -439.631 Base-Backbone interact. energy: -0.325 local terms energy: -456.345826 where: bonds (distance) C4'-P energy: -89.764 bonds (distance) P-C4' energy: -88.149 flat angles C4'-P-C4' energy: -104.984 flat angles P-C4'-P energy: -64.942 tors. eta vs tors. theta energy: -108.507 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2164.172760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.172760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.873703 (E_RNA) where: Base-Base interactions energy: -1565.333 where: short stacking energy: -642.530 Base-Backbone interact. energy: -1.595 local terms energy: -598.945643 where: bonds (distance) C4'-P energy: -99.696 bonds (distance) P-C4' energy: -111.283 flat angles C4'-P-C4' energy: -130.418 flat angles P-C4'-P energy: -89.856 tors. eta vs tors. theta energy: -167.692 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2073.366674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.366674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.072163 (E_RNA) where: Base-Base interactions energy: -1470.596 where: short stacking energy: -628.527 Base-Backbone interact. energy: -3.209 local terms energy: -601.267603 where: bonds (distance) C4'-P energy: -107.099 bonds (distance) P-C4' energy: -112.725 flat angles C4'-P-C4' energy: -121.434 flat angles P-C4'-P energy: -88.368 tors. eta vs tors. theta energy: -171.642 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: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2076.480520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.480520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.867525 (E_RNA) where: Base-Base interactions energy: -1494.793 where: short stacking energy: -622.095 Base-Backbone interact. energy: -2.227 local terms energy: -583.847585 where: bonds (distance) C4'-P energy: -110.306 bonds (distance) P-C4' energy: -105.260 flat angles C4'-P-C4' energy: -129.232 flat angles P-C4'-P energy: -72.985 tors. eta vs tors. theta energy: -166.064 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1949.647135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.647135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.690516 (E_RNA) where: Base-Base interactions energy: -1420.252 where: short stacking energy: -594.695 Base-Backbone interact. energy: 3.570 local terms energy: -540.009094 where: bonds (distance) C4'-P energy: -102.945 bonds (distance) P-C4' energy: -91.675 flat angles C4'-P-C4' energy: -119.335 flat angles P-C4'-P energy: -83.113 tors. eta vs tors. theta energy: -142.941 Dist. restrs. and SS energy: 7.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1863.166363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.166363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.087838 (E_RNA) where: Base-Base interactions energy: -1327.353 where: short stacking energy: -571.422 Base-Backbone interact. energy: -2.273 local terms energy: -540.461618 where: bonds (distance) C4'-P energy: -104.747 bonds (distance) P-C4' energy: -98.451 flat angles C4'-P-C4' energy: -114.481 flat angles P-C4'-P energy: -75.064 tors. eta vs tors. theta energy: -147.719 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1756.978446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.978446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.564598 (E_RNA) where: Base-Base interactions energy: -1246.007 where: short stacking energy: -539.099 Base-Backbone interact. energy: -1.164 local terms energy: -516.393489 where: bonds (distance) C4'-P energy: -93.654 bonds (distance) P-C4' energy: -94.326 flat angles C4'-P-C4' energy: -114.365 flat angles P-C4'-P energy: -77.335 tors. eta vs tors. theta energy: -136.713 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1712.369884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.369884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.178276 (E_RNA) where: Base-Base interactions energy: -1218.321 where: short stacking energy: -531.741 Base-Backbone interact. energy: -3.587 local terms energy: -499.270630 where: bonds (distance) C4'-P energy: -100.380 bonds (distance) P-C4' energy: -91.715 flat angles C4'-P-C4' energy: -113.103 flat angles P-C4'-P energy: -62.857 tors. eta vs tors. theta energy: -131.216 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1689.348212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.348212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.767005 (E_RNA) where: Base-Base interactions energy: -1210.150 where: short stacking energy: -498.873 Base-Backbone interact. energy: -3.959 local terms energy: -479.658345 where: bonds (distance) C4'-P energy: -83.425 bonds (distance) P-C4' energy: -87.956 flat angles C4'-P-C4' energy: -105.586 flat angles P-C4'-P energy: -72.429 tors. eta vs tors. theta energy: -130.262 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1511.529300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.529300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.409019 (E_RNA) where: Base-Base interactions energy: -1066.467 where: short stacking energy: -454.931 Base-Backbone interact. energy: -0.811 local terms energy: -454.130177 where: bonds (distance) C4'-P energy: -86.432 bonds (distance) P-C4' energy: -98.994 flat angles C4'-P-C4' energy: -101.455 flat angles P-C4'-P energy: -65.253 tors. eta vs tors. theta energy: -101.996 Dist. restrs. and SS energy: 9.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1507.364063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.364063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.769022 (E_RNA) where: Base-Base interactions energy: -1091.271 where: short stacking energy: -454.046 Base-Backbone interact. energy: -0.253 local terms energy: -420.244429 where: bonds (distance) C4'-P energy: -65.639 bonds (distance) P-C4' energy: -93.071 flat angles C4'-P-C4' energy: -92.290 flat angles P-C4'-P energy: -68.146 tors. eta vs tors. theta energy: -101.098 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2167.059316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.059316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.436489 (E_RNA) where: Base-Base interactions energy: -1567.117 where: short stacking energy: -635.264 Base-Backbone interact. energy: -3.654 local terms energy: -597.665322 where: bonds (distance) C4'-P energy: -98.412 bonds (distance) P-C4' energy: -118.025 flat angles C4'-P-C4' energy: -132.608 flat angles P-C4'-P energy: -83.225 tors. eta vs tors. theta energy: -165.395 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: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2100.302473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.302473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.226634 (E_RNA) where: Base-Base interactions energy: -1481.517 where: short stacking energy: -615.306 Base-Backbone interact. energy: -2.265 local terms energy: -618.444540 where: bonds (distance) C4'-P energy: -119.590 bonds (distance) P-C4' energy: -112.157 flat angles C4'-P-C4' energy: -130.813 flat angles P-C4'-P energy: -80.735 tors. eta vs tors. theta energy: -175.150 Dist. restrs. and SS energy: 1.924 (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: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2057.224985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.224985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.318879 (E_RNA) where: Base-Base interactions energy: -1487.324 where: short stacking energy: -619.093 Base-Backbone interact. energy: -2.987 local terms energy: -570.007875 where: bonds (distance) C4'-P energy: -100.517 bonds (distance) P-C4' energy: -108.454 flat angles C4'-P-C4' energy: -126.475 flat angles P-C4'-P energy: -69.668 tors. eta vs tors. theta energy: -164.893 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: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1906.628522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.628522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.441718 (E_RNA) where: Base-Base interactions energy: -1364.798 where: short stacking energy: -543.236 Base-Backbone interact. energy: -1.242 local terms energy: -545.401728 where: bonds (distance) C4'-P energy: -94.819 bonds (distance) P-C4' energy: -100.816 flat angles C4'-P-C4' energy: -119.290 flat angles P-C4'-P energy: -81.086 tors. eta vs tors. theta energy: -149.389 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1835.460918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.460918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.099206 (E_RNA) where: Base-Base interactions energy: -1316.528 where: short stacking energy: -560.464 Base-Backbone interact. energy: -2.419 local terms energy: -520.152740 where: bonds (distance) C4'-P energy: -95.485 bonds (distance) P-C4' energy: -105.659 flat angles C4'-P-C4' energy: -122.996 flat angles P-C4'-P energy: -53.886 tors. eta vs tors. theta energy: -142.127 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1810.832947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.832947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.869336 (E_RNA) where: Base-Base interactions energy: -1316.056 where: short stacking energy: -552.584 Base-Backbone interact. energy: -2.131 local terms energy: -507.681923 where: bonds (distance) C4'-P energy: -90.765 bonds (distance) P-C4' energy: -91.286 flat angles C4'-P-C4' energy: -111.269 flat angles P-C4'-P energy: -73.974 tors. eta vs tors. theta energy: -140.388 Dist. restrs. and SS energy: 15.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1713.731201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.731201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.455507 (E_RNA) where: Base-Base interactions energy: -1246.991 where: short stacking energy: -518.213 Base-Backbone interact. energy: -0.530 local terms energy: -472.934105 where: bonds (distance) C4'-P energy: -82.678 bonds (distance) P-C4' energy: -88.381 flat angles C4'-P-C4' energy: -110.375 flat angles P-C4'-P energy: -59.598 tors. eta vs tors. theta energy: -131.902 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: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1663.818182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.818182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.747341 (E_RNA) where: Base-Base interactions energy: -1211.674 where: short stacking energy: -498.390 Base-Backbone interact. energy: -0.151 local terms energy: -457.921503 where: bonds (distance) C4'-P energy: -73.355 bonds (distance) P-C4' energy: -89.993 flat angles C4'-P-C4' energy: -100.107 flat angles P-C4'-P energy: -63.909 tors. eta vs tors. theta energy: -130.557 Dist. restrs. and SS energy: 5.929 (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: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1565.696646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.696646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.534484 (E_RNA) where: Base-Base interactions energy: -1121.213 where: short stacking energy: -478.104 Base-Backbone interact. energy: 1.109 local terms energy: -452.430371 where: bonds (distance) C4'-P energy: -109.152 bonds (distance) P-C4' energy: -80.653 flat angles C4'-P-C4' energy: -99.843 flat angles P-C4'-P energy: -59.204 tors. eta vs tors. theta energy: -103.579 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1537.142639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.142639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.342460 (E_RNA) where: Base-Base interactions energy: -1087.852 where: short stacking energy: -472.733 Base-Backbone interact. energy: 1.235 local terms energy: -459.726040 where: bonds (distance) C4'-P energy: -68.238 bonds (distance) P-C4' energy: -98.959 flat angles C4'-P-C4' energy: -107.280 flat angles P-C4'-P energy: -63.219 tors. eta vs tors. theta energy: -122.031 Dist. restrs. and SS energy: 9.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2174.254928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.254928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.832323 (E_RNA) where: Base-Base interactions energy: -1559.340 where: short stacking energy: -620.748 Base-Backbone interact. energy: 0.548 local terms energy: -617.040625 where: bonds (distance) C4'-P energy: -108.936 bonds (distance) P-C4' energy: -122.759 flat angles C4'-P-C4' energy: -132.864 flat angles P-C4'-P energy: -87.162 tors. eta vs tors. theta energy: -165.319 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2116.883355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.883355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.923917 (E_RNA) where: Base-Base interactions energy: -1517.043 where: short stacking energy: -644.015 Base-Backbone interact. energy: -0.537 local terms energy: -601.344142 where: bonds (distance) C4'-P energy: -106.141 bonds (distance) P-C4' energy: -112.903 flat angles C4'-P-C4' energy: -121.040 flat angles P-C4'-P energy: -88.148 tors. eta vs tors. theta energy: -173.113 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2061.208103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.208103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.854334 (E_RNA) where: Base-Base interactions energy: -1492.154 where: short stacking energy: -622.135 Base-Backbone interact. energy: -0.139 local terms energy: -576.561623 where: bonds (distance) C4'-P energy: -98.775 bonds (distance) P-C4' energy: -97.825 flat angles C4'-P-C4' energy: -125.739 flat angles P-C4'-P energy: -84.044 tors. eta vs tors. theta energy: -170.179 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1872.882998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.882998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.255504 (E_RNA) where: Base-Base interactions energy: -1333.068 where: short stacking energy: -553.385 Base-Backbone interact. energy: -0.037 local terms energy: -544.151110 where: bonds (distance) C4'-P energy: -96.757 bonds (distance) P-C4' energy: -114.935 flat angles C4'-P-C4' energy: -118.026 flat angles P-C4'-P energy: -66.068 tors. eta vs tors. theta energy: -148.365 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1922.226335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.226335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.570851 (E_RNA) where: Base-Base interactions energy: -1383.430 where: short stacking energy: -564.221 Base-Backbone interact. energy: -1.777 local terms energy: -543.363867 where: bonds (distance) C4'-P energy: -86.832 bonds (distance) P-C4' energy: -100.114 flat angles C4'-P-C4' energy: -118.891 flat angles P-C4'-P energy: -84.861 tors. eta vs tors. theta energy: -152.666 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: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1808.725726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.725726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.635639 (E_RNA) where: Base-Base interactions energy: -1318.421 where: short stacking energy: -535.418 Base-Backbone interact. energy: 0.185 local terms energy: -501.399415 where: bonds (distance) C4'-P energy: -99.002 bonds (distance) P-C4' energy: -86.750 flat angles C4'-P-C4' energy: -114.726 flat angles P-C4'-P energy: -70.141 tors. eta vs tors. theta energy: -130.781 Dist. restrs. and SS energy: 10.910 (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: 149 Temperature: 1.200000 Total energy: -1730.162721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.162721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.368026 (E_RNA) where: Base-Base interactions energy: -1259.757 where: short stacking energy: -534.690 Base-Backbone interact. energy: -3.768 local terms energy: -471.843244 where: bonds (distance) C4'-P energy: -80.681 bonds (distance) P-C4' energy: -87.533 flat angles C4'-P-C4' energy: -118.018 flat angles P-C4'-P energy: -56.130 tors. eta vs tors. theta energy: -129.481 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1657.604399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.604399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.809012 (E_RNA) where: Base-Base interactions energy: -1160.383 where: short stacking energy: -489.667 Base-Backbone interact. energy: -0.636 local terms energy: -506.790196 where: bonds (distance) C4'-P energy: -97.476 bonds (distance) P-C4' energy: -95.465 flat angles C4'-P-C4' energy: -113.383 flat angles P-C4'-P energy: -70.696 tors. eta vs tors. theta energy: -129.770 Dist. restrs. and SS energy: 10.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1591.738876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.738876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.626108 (E_RNA) where: Base-Base interactions energy: -1176.998 where: short stacking energy: -455.057 Base-Backbone interact. energy: 2.609 local terms energy: -424.237158 where: bonds (distance) C4'-P energy: -83.423 bonds (distance) P-C4' energy: -82.930 flat angles C4'-P-C4' energy: -100.868 flat angles P-C4'-P energy: -51.101 tors. eta vs tors. theta energy: -105.915 Dist. restrs. and SS energy: 6.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1494.718599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.718599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.337320 (E_RNA) where: Base-Base interactions energy: -1085.332 where: short stacking energy: -437.886 Base-Backbone interact. energy: 0.122 local terms energy: -415.126924 where: bonds (distance) C4'-P energy: -92.109 bonds (distance) P-C4' energy: -61.535 flat angles C4'-P-C4' energy: -91.012 flat angles P-C4'-P energy: -57.519 tors. eta vs tors. theta energy: -112.952 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: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2135.566128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.566128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.849350 (E_RNA) where: Base-Base interactions energy: -1558.804 where: short stacking energy: -639.845 Base-Backbone interact. energy: -0.770 local terms energy: -578.275860 where: bonds (distance) C4'-P energy: -105.567 bonds (distance) P-C4' energy: -105.988 flat angles C4'-P-C4' energy: -126.409 flat angles P-C4'-P energy: -82.819 tors. eta vs tors. theta energy: -157.493 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: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2084.196180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.196180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.829620 (E_RNA) where: Base-Base interactions energy: -1482.521 where: short stacking energy: -629.952 Base-Backbone interact. energy: 0.401 local terms energy: -603.709093 where: bonds (distance) C4'-P energy: -113.197 bonds (distance) P-C4' energy: -106.035 flat angles C4'-P-C4' energy: -127.846 flat angles P-C4'-P energy: -84.294 tors. eta vs tors. theta energy: -172.337 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2081.464895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.464895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.328318 (E_RNA) where: Base-Base interactions energy: -1500.033 where: short stacking energy: -626.149 Base-Backbone interact. energy: -2.528 local terms energy: -583.767956 where: bonds (distance) C4'-P energy: -97.685 bonds (distance) P-C4' energy: -111.422 flat angles C4'-P-C4' energy: -124.600 flat angles P-C4'-P energy: -78.664 tors. eta vs tors. theta energy: -171.397 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: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1890.902890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.902890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.174946 (E_RNA) where: Base-Base interactions energy: -1326.439 where: short stacking energy: -560.852 Base-Backbone interact. energy: -1.620 local terms energy: -568.116510 where: bonds (distance) C4'-P energy: -91.672 bonds (distance) P-C4' energy: -111.122 flat angles C4'-P-C4' energy: -128.886 flat angles P-C4'-P energy: -87.365 tors. eta vs tors. theta energy: -149.073 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1871.955161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.955161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.216790 (E_RNA) where: Base-Base interactions energy: -1334.572 where: short stacking energy: -553.373 Base-Backbone interact. energy: -0.612 local terms energy: -545.033028 where: bonds (distance) C4'-P energy: -100.591 bonds (distance) P-C4' energy: -106.043 flat angles C4'-P-C4' energy: -109.470 flat angles P-C4'-P energy: -73.515 tors. eta vs tors. theta energy: -155.414 Dist. restrs. and SS energy: 8.262 (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: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1824.028409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.028409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.232572 (E_RNA) where: Base-Base interactions energy: -1293.558 where: short stacking energy: -525.800 Base-Backbone interact. energy: -0.922 local terms energy: -537.751913 where: bonds (distance) C4'-P energy: -93.622 bonds (distance) P-C4' energy: -114.657 flat angles C4'-P-C4' energy: -108.557 flat angles P-C4'-P energy: -80.442 tors. eta vs tors. theta energy: -140.474 Dist. restrs. and SS energy: 8.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1758.801799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.801799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.184363 (E_RNA) where: Base-Base interactions energy: -1256.806 where: short stacking energy: -532.318 Base-Backbone interact. energy: -4.705 local terms energy: -499.674153 where: bonds (distance) C4'-P energy: -75.037 bonds (distance) P-C4' energy: -100.993 flat angles C4'-P-C4' energy: -108.510 flat angles P-C4'-P energy: -80.429 tors. eta vs tors. theta energy: -134.706 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: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1684.983587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.983587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.887702 (E_RNA) where: Base-Base interactions energy: -1195.196 where: short stacking energy: -486.439 Base-Backbone interact. energy: -2.342 local terms energy: -492.350016 where: bonds (distance) C4'-P energy: -90.936 bonds (distance) P-C4' energy: -86.395 flat angles C4'-P-C4' energy: -113.529 flat angles P-C4'-P energy: -67.092 tors. eta vs tors. theta energy: -134.397 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: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1538.769242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.769242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.928422 (E_RNA) where: Base-Base interactions energy: -1094.205 where: short stacking energy: -475.824 Base-Backbone interact. energy: 5.698 local terms energy: -459.421542 where: bonds (distance) C4'-P energy: -83.049 bonds (distance) P-C4' energy: -95.906 flat angles C4'-P-C4' energy: -111.465 flat angles P-C4'-P energy: -56.028 tors. eta vs tors. theta energy: -112.974 Dist. restrs. and SS energy: 9.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1577.044302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.044302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.259019 (E_RNA) where: Base-Base interactions energy: -1144.892 where: short stacking energy: -451.874 Base-Backbone interact. energy: -0.727 local terms energy: -442.639837 where: bonds (distance) C4'-P energy: -87.523 bonds (distance) P-C4' energy: -83.234 flat angles C4'-P-C4' energy: -105.324 flat angles P-C4'-P energy: -60.976 tors. eta vs tors. theta energy: -105.583 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: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2157.627328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.627328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.325880 (E_RNA) where: Base-Base interactions energy: -1544.417 where: short stacking energy: -617.747 Base-Backbone interact. energy: -2.258 local terms energy: -612.651150 where: bonds (distance) C4'-P energy: -105.939 bonds (distance) P-C4' energy: -121.467 flat angles C4'-P-C4' energy: -131.396 flat angles P-C4'-P energy: -91.642 tors. eta vs tors. theta energy: -162.206 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: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2063.777372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.777372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.852217 (E_RNA) where: Base-Base interactions energy: -1478.824 where: short stacking energy: -631.982 Base-Backbone interact. energy: -2.378 local terms energy: -584.650608 where: bonds (distance) C4'-P energy: -112.918 bonds (distance) P-C4' energy: -92.832 flat angles C4'-P-C4' energy: -127.087 flat angles P-C4'-P energy: -92.892 tors. eta vs tors. theta energy: -158.921 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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2062.547480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.547480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.574455 (E_RNA) where: Base-Base interactions energy: -1491.987 where: short stacking energy: -621.638 Base-Backbone interact. energy: -0.765 local terms energy: -573.822672 where: bonds (distance) C4'-P energy: -99.827 bonds (distance) P-C4' energy: -100.218 flat angles C4'-P-C4' energy: -122.043 flat angles P-C4'-P energy: -83.946 tors. eta vs tors. theta energy: -167.789 Dist. restrs. and SS energy: 4.027 (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: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1917.586215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.586215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.051595 (E_RNA) where: Base-Base interactions energy: -1343.285 where: short stacking energy: -575.678 Base-Backbone interact. energy: -0.811 local terms energy: -577.955353 where: bonds (distance) C4'-P energy: -110.773 bonds (distance) P-C4' energy: -108.427 flat angles C4'-P-C4' energy: -124.645 flat angles P-C4'-P energy: -80.583 tors. eta vs tors. theta energy: -153.527 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: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1862.801487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.801487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.745380 (E_RNA) where: Base-Base interactions energy: -1348.791 where: short stacking energy: -548.953 Base-Backbone interact. energy: 4.848 local terms energy: -525.801974 where: bonds (distance) C4'-P energy: -86.463 bonds (distance) P-C4' energy: -90.731 flat angles C4'-P-C4' energy: -112.035 flat angles P-C4'-P energy: -81.696 tors. eta vs tors. theta energy: -154.877 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1839.672986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.672986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.837667 (E_RNA) where: Base-Base interactions energy: -1328.705 where: short stacking energy: -556.397 Base-Backbone interact. energy: 3.299 local terms energy: -520.431895 where: bonds (distance) C4'-P energy: -93.190 bonds (distance) P-C4' energy: -102.850 flat angles C4'-P-C4' energy: -111.501 flat angles P-C4'-P energy: -71.922 tors. eta vs tors. theta energy: -140.968 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1784.299453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.299453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.134032 (E_RNA) where: Base-Base interactions energy: -1304.640 where: short stacking energy: -556.921 Base-Backbone interact. energy: -1.728 local terms energy: -487.766388 where: bonds (distance) C4'-P energy: -84.859 bonds (distance) P-C4' energy: -92.984 flat angles C4'-P-C4' energy: -114.620 flat angles P-C4'-P energy: -58.583 tors. eta vs tors. theta energy: -136.721 Dist. restrs. and SS energy: 9.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1651.942732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.942732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.102711 (E_RNA) where: Base-Base interactions energy: -1152.566 where: short stacking energy: -483.359 Base-Backbone interact. energy: -1.247 local terms energy: -504.289696 where: bonds (distance) C4'-P energy: -96.189 bonds (distance) P-C4' energy: -96.138 flat angles C4'-P-C4' energy: -125.104 flat angles P-C4'-P energy: -67.620 tors. eta vs tors. theta energy: -119.239 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1582.710884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.710884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.231608 (E_RNA) where: Base-Base interactions energy: -1121.428 where: short stacking energy: -476.395 Base-Backbone interact. energy: 0.465 local terms energy: -469.268675 where: bonds (distance) C4'-P energy: -83.841 bonds (distance) P-C4' energy: -95.042 flat angles C4'-P-C4' energy: -99.401 flat angles P-C4'-P energy: -61.993 tors. eta vs tors. theta energy: -128.993 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1524.452587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.452587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.763728 (E_RNA) where: Base-Base interactions energy: -1107.915 where: short stacking energy: -465.059 Base-Backbone interact. energy: -2.915 local terms energy: -423.933467 where: bonds (distance) C4'-P energy: -73.869 bonds (distance) P-C4' energy: -86.188 flat angles C4'-P-C4' energy: -90.479 flat angles P-C4'-P energy: -68.141 tors. eta vs tors. theta energy: -105.256 Dist. restrs. and SS energy: 10.311 (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: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2175.610795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.610795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.796837 (E_RNA) where: Base-Base interactions energy: -1561.723 where: short stacking energy: -626.379 Base-Backbone interact. energy: -3.413 local terms energy: -612.661220 where: bonds (distance) C4'-P energy: -94.730 bonds (distance) P-C4' energy: -126.899 flat angles C4'-P-C4' energy: -133.791 flat angles P-C4'-P energy: -95.615 tors. eta vs tors. theta energy: -161.625 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2085.239796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.239796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.041040 (E_RNA) where: Base-Base interactions energy: -1492.071 where: short stacking energy: -611.295 Base-Backbone interact. energy: -2.607 local terms energy: -593.363328 where: bonds (distance) C4'-P energy: -116.436 bonds (distance) P-C4' energy: -105.129 flat angles C4'-P-C4' energy: -128.834 flat angles P-C4'-P energy: -76.643 tors. eta vs tors. theta energy: -166.322 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2062.846401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.846401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.184966 (E_RNA) where: Base-Base interactions energy: -1504.133 where: short stacking energy: -656.001 Base-Backbone interact. energy: 4.446 local terms energy: -566.497424 where: bonds (distance) C4'-P energy: -90.177 bonds (distance) P-C4' energy: -98.820 flat angles C4'-P-C4' energy: -120.421 flat angles P-C4'-P energy: -88.875 tors. eta vs tors. theta energy: -168.206 Dist. restrs. and SS energy: 3.339 (S_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: 152 Temperature: 1.050000 Total energy: -1876.227623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.227623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.022277 (E_RNA) where: Base-Base interactions energy: -1331.198 where: short stacking energy: -560.851 Base-Backbone interact. energy: -0.072 local terms energy: -546.752721 where: bonds (distance) C4'-P energy: -104.915 bonds (distance) P-C4' energy: -109.301 flat angles C4'-P-C4' energy: -114.564 flat angles P-C4'-P energy: -77.844 tors. eta vs tors. theta energy: -140.129 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1877.185282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.185282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.049176 (E_RNA) where: Base-Base interactions energy: -1346.958 where: short stacking energy: -563.477 Base-Backbone interact. energy: -1.297 local terms energy: -534.794820 where: bonds (distance) C4'-P energy: -105.375 bonds (distance) P-C4' energy: -96.825 flat angles C4'-P-C4' energy: -116.920 flat angles P-C4'-P energy: -79.106 tors. eta vs tors. theta energy: -136.569 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1808.829556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.829556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.299643 (E_RNA) where: Base-Base interactions energy: -1299.673 where: short stacking energy: -535.607 Base-Backbone interact. energy: 2.766 local terms energy: -522.393191 where: bonds (distance) C4'-P energy: -79.297 bonds (distance) P-C4' energy: -101.378 flat angles C4'-P-C4' energy: -113.340 flat angles P-C4'-P energy: -83.958 tors. eta vs tors. theta energy: -144.421 Dist. restrs. and SS energy: 10.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1733.749605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.749605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.404747 (E_RNA) where: Base-Base interactions energy: -1250.110 where: short stacking energy: -528.379 Base-Backbone interact. energy: -1.517 local terms energy: -487.777849 where: bonds (distance) C4'-P energy: -90.911 bonds (distance) P-C4' energy: -90.299 flat angles C4'-P-C4' energy: -116.661 flat angles P-C4'-P energy: -62.935 tors. eta vs tors. theta energy: -126.973 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1670.525145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.525145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.409382 (E_RNA) where: Base-Base interactions energy: -1177.367 where: short stacking energy: -485.335 Base-Backbone interact. energy: -1.578 local terms energy: -496.464016 where: bonds (distance) C4'-P energy: -80.589 bonds (distance) P-C4' energy: -94.139 flat angles C4'-P-C4' energy: -114.725 flat angles P-C4'-P energy: -78.083 tors. eta vs tors. theta energy: -128.928 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: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1576.055073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.055073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.065183 (E_RNA) where: Base-Base interactions energy: -1124.671 where: short stacking energy: -482.392 Base-Backbone interact. energy: -2.986 local terms energy: -453.408429 where: bonds (distance) C4'-P energy: -77.004 bonds (distance) P-C4' energy: -93.781 flat angles C4'-P-C4' energy: -105.031 flat angles P-C4'-P energy: -66.365 tors. eta vs tors. theta energy: -111.228 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: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1549.664552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.664552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.919834 (E_RNA) where: Base-Base interactions energy: -1119.937 where: short stacking energy: -448.565 Base-Backbone interact. energy: -1.330 local terms energy: -444.652908 where: bonds (distance) C4'-P energy: -85.113 bonds (distance) P-C4' energy: -88.093 flat angles C4'-P-C4' energy: -104.520 flat angles P-C4'-P energy: -56.097 tors. eta vs tors. theta energy: -110.831 Dist. restrs. and SS energy: 16.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2151.742697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.742697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.076181 (E_RNA) where: Base-Base interactions energy: -1549.934 where: short stacking energy: -616.957 Base-Backbone interact. energy: -3.030 local terms energy: -601.112710 where: bonds (distance) C4'-P energy: -106.712 bonds (distance) P-C4' energy: -123.467 flat angles C4'-P-C4' energy: -127.195 flat angles P-C4'-P energy: -89.457 tors. eta vs tors. theta energy: -154.281 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: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2082.237828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.237828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.684221 (E_RNA) where: Base-Base interactions energy: -1493.277 where: short stacking energy: -609.941 Base-Backbone interact. energy: 0.113 local terms energy: -592.519866 where: bonds (distance) C4'-P energy: -106.367 bonds (distance) P-C4' energy: -110.420 flat angles C4'-P-C4' energy: -116.778 flat angles P-C4'-P energy: -95.718 tors. eta vs tors. theta energy: -163.236 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2060.506135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.506135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.641260 (E_RNA) where: Base-Base interactions energy: -1469.866 where: short stacking energy: -626.153 Base-Backbone interact. energy: -3.246 local terms energy: -589.529510 where: bonds (distance) C4'-P energy: -104.047 bonds (distance) P-C4' energy: -116.632 flat angles C4'-P-C4' energy: -116.274 flat angles P-C4'-P energy: -75.997 tors. eta vs tors. theta energy: -176.580 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1910.989317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.989317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.598868 (E_RNA) where: Base-Base interactions energy: -1340.459 where: short stacking energy: -583.516 Base-Backbone interact. energy: 0.844 local terms energy: -572.984280 where: bonds (distance) C4'-P energy: -104.109 bonds (distance) P-C4' energy: -108.946 flat angles C4'-P-C4' energy: -115.017 flat angles P-C4'-P energy: -91.346 tors. eta vs tors. theta energy: -153.565 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1876.933911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.933911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.055366 (E_RNA) where: Base-Base interactions energy: -1384.044 where: short stacking energy: -560.036 Base-Backbone interact. energy: -1.432 local terms energy: -496.579934 where: bonds (distance) C4'-P energy: -80.674 bonds (distance) P-C4' energy: -86.391 flat angles C4'-P-C4' energy: -118.677 flat angles P-C4'-P energy: -68.579 tors. eta vs tors. theta energy: -142.260 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: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1846.363073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.363073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.987158 (E_RNA) where: Base-Base interactions energy: -1331.427 where: short stacking energy: -551.298 Base-Backbone interact. energy: 2.403 local terms energy: -525.963674 where: bonds (distance) C4'-P energy: -104.135 bonds (distance) P-C4' energy: -102.313 flat angles C4'-P-C4' energy: -109.403 flat angles P-C4'-P energy: -72.089 tors. eta vs tors. theta energy: -138.024 Dist. restrs. and SS energy: 8.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1757.983787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.983787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.588124 (E_RNA) where: Base-Base interactions energy: -1287.059 where: short stacking energy: -544.494 Base-Backbone interact. energy: 3.010 local terms energy: -479.539000 where: bonds (distance) C4'-P energy: -69.525 bonds (distance) P-C4' energy: -85.468 flat angles C4'-P-C4' energy: -108.331 flat angles P-C4'-P energy: -63.429 tors. eta vs tors. theta energy: -152.786 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1657.970824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.970824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.176457 (E_RNA) where: Base-Base interactions energy: -1163.028 where: short stacking energy: -480.597 Base-Backbone interact. energy: 1.801 local terms energy: -499.949652 where: bonds (distance) C4'-P energy: -93.521 bonds (distance) P-C4' energy: -106.427 flat angles C4'-P-C4' energy: -109.842 flat angles P-C4'-P energy: -58.435 tors. eta vs tors. theta energy: -131.725 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1558.234905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.234905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.764841 (E_RNA) where: Base-Base interactions energy: -1109.038 where: short stacking energy: -472.832 Base-Backbone interact. energy: 1.247 local terms energy: -456.974114 where: bonds (distance) C4'-P energy: -85.068 bonds (distance) P-C4' energy: -99.062 flat angles C4'-P-C4' energy: -105.206 flat angles P-C4'-P energy: -60.443 tors. eta vs tors. theta energy: -107.195 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1544.384899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.384899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.103980 (E_RNA) where: Base-Base interactions energy: -1096.841 where: short stacking energy: -443.947 Base-Backbone interact. energy: 1.280 local terms energy: -457.542082 where: bonds (distance) C4'-P energy: -91.875 bonds (distance) P-C4' energy: -90.122 flat angles C4'-P-C4' energy: -96.824 flat angles P-C4'-P energy: -66.783 tors. eta vs tors. theta energy: -111.939 Dist. restrs. and SS energy: 8.719 (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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2154.878857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.878857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.177853 (E_RNA) where: Base-Base interactions energy: -1549.623 where: short stacking energy: -635.996 Base-Backbone interact. energy: -3.478 local terms energy: -604.076895 where: bonds (distance) C4'-P energy: -110.265 bonds (distance) P-C4' energy: -105.005 flat angles C4'-P-C4' energy: -135.357 flat angles P-C4'-P energy: -92.927 tors. eta vs tors. theta energy: -160.524 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: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2115.661956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.661956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.975702 (E_RNA) where: Base-Base interactions energy: -1526.845 where: short stacking energy: -656.821 Base-Backbone interact. energy: 0.595 local terms energy: -592.726544 where: bonds (distance) C4'-P energy: -105.311 bonds (distance) P-C4' energy: -98.472 flat angles C4'-P-C4' energy: -121.011 flat angles P-C4'-P energy: -88.240 tors. eta vs tors. theta energy: -179.692 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2015.050196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.050196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.392961 (E_RNA) where: Base-Base interactions energy: -1437.960 where: short stacking energy: -598.624 Base-Backbone interact. energy: -0.085 local terms energy: -579.347777 where: bonds (distance) C4'-P energy: -105.267 bonds (distance) P-C4' energy: -105.655 flat angles C4'-P-C4' energy: -121.096 flat angles P-C4'-P energy: -93.304 tors. eta vs tors. theta energy: -154.026 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1900.902725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.902725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.346921 (E_RNA) where: Base-Base interactions energy: -1351.802 where: short stacking energy: -567.640 Base-Backbone interact. energy: -2.591 local terms energy: -555.953472 where: bonds (distance) C4'-P energy: -99.938 bonds (distance) P-C4' energy: -106.770 flat angles C4'-P-C4' energy: -125.914 flat angles P-C4'-P energy: -78.288 tors. eta vs tors. theta energy: -145.044 Dist. restrs. and SS energy: 9.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1859.672762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.672762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.889706 (E_RNA) where: Base-Base interactions energy: -1333.742 where: short stacking energy: -539.880 Base-Backbone interact. energy: -0.722 local terms energy: -537.425865 where: bonds (distance) C4'-P energy: -86.044 bonds (distance) P-C4' energy: -109.419 flat angles C4'-P-C4' energy: -127.853 flat angles P-C4'-P energy: -72.939 tors. eta vs tors. theta energy: -141.171 Dist. restrs. and SS energy: 12.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1870.884193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.884193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.716841 (E_RNA) where: Base-Base interactions energy: -1342.902 where: short stacking energy: -574.603 Base-Backbone interact. energy: 4.072 local terms energy: -541.887150 where: bonds (distance) C4'-P energy: -85.431 bonds (distance) P-C4' energy: -95.034 flat angles C4'-P-C4' energy: -127.055 flat angles P-C4'-P energy: -74.471 tors. eta vs tors. theta energy: -159.897 Dist. restrs. and SS energy: 9.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1769.857356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.857356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.132794 (E_RNA) where: Base-Base interactions energy: -1298.897 where: short stacking energy: -546.759 Base-Backbone interact. energy: -0.172 local terms energy: -479.064067 where: bonds (distance) C4'-P energy: -65.518 bonds (distance) P-C4' energy: -93.479 flat angles C4'-P-C4' energy: -110.360 flat angles P-C4'-P energy: -76.142 tors. eta vs tors. theta energy: -133.565 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1586.039803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.039803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.540429 (E_RNA) where: Base-Base interactions energy: -1130.735 where: short stacking energy: -462.363 Base-Backbone interact. energy: -0.520 local terms energy: -459.285385 where: bonds (distance) C4'-P energy: -82.064 bonds (distance) P-C4' energy: -91.437 flat angles C4'-P-C4' energy: -109.542 flat angles P-C4'-P energy: -62.011 tors. eta vs tors. theta energy: -114.231 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1610.062703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.062703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.656341 (E_RNA) where: Base-Base interactions energy: -1146.340 where: short stacking energy: -455.557 Base-Backbone interact. energy: -1.673 local terms energy: -474.643677 where: bonds (distance) C4'-P energy: -91.333 bonds (distance) P-C4' energy: -102.302 flat angles C4'-P-C4' energy: -103.215 flat angles P-C4'-P energy: -62.077 tors. eta vs tors. theta energy: -115.716 Dist. restrs. and SS energy: 12.594 (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: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1549.367152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.367152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.017388 (E_RNA) where: Base-Base interactions energy: -1083.517 where: short stacking energy: -460.683 Base-Backbone interact. energy: 0.230 local terms energy: -474.730104 where: bonds (distance) C4'-P energy: -89.250 bonds (distance) P-C4' energy: -105.720 flat angles C4'-P-C4' energy: -91.837 flat angles P-C4'-P energy: -72.835 tors. eta vs tors. theta energy: -115.089 Dist. restrs. and SS energy: 8.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2156.135525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.135525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.594211 (E_RNA) where: Base-Base interactions energy: -1557.610 where: short stacking energy: -621.767 Base-Backbone interact. energy: -0.624 local terms energy: -600.360226 where: bonds (distance) C4'-P energy: -113.668 bonds (distance) P-C4' energy: -113.476 flat angles C4'-P-C4' energy: -126.244 flat angles P-C4'-P energy: -88.464 tors. eta vs tors. theta energy: -158.509 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: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2121.200744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.200744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.599685 (E_RNA) where: Base-Base interactions energy: -1519.026 where: short stacking energy: -645.440 Base-Backbone interact. energy: -1.848 local terms energy: -602.725735 where: bonds (distance) C4'-P energy: -109.936 bonds (distance) P-C4' energy: -109.252 flat angles C4'-P-C4' energy: -117.714 flat angles P-C4'-P energy: -94.670 tors. eta vs tors. theta energy: -171.153 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2031.643173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.643173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.985396 (E_RNA) where: Base-Base interactions energy: -1475.948 where: short stacking energy: -616.576 Base-Backbone interact. energy: -2.131 local terms energy: -555.906217 where: bonds (distance) C4'-P energy: -103.654 bonds (distance) P-C4' energy: -89.760 flat angles C4'-P-C4' energy: -113.822 flat angles P-C4'-P energy: -83.346 tors. eta vs tors. theta energy: -165.324 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1904.801613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.801613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.546665 (E_RNA) where: Base-Base interactions energy: -1338.773 where: short stacking energy: -578.411 Base-Backbone interact. energy: -2.465 local terms energy: -568.308851 where: bonds (distance) C4'-P energy: -107.496 bonds (distance) P-C4' energy: -123.947 flat angles C4'-P-C4' energy: -126.311 flat angles P-C4'-P energy: -67.816 tors. eta vs tors. theta energy: -142.739 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1832.273005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.273005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.595757 (E_RNA) where: Base-Base interactions energy: -1316.525 where: short stacking energy: -527.444 Base-Backbone interact. energy: 1.496 local terms energy: -530.566492 where: bonds (distance) C4'-P energy: -103.928 bonds (distance) P-C4' energy: -102.528 flat angles C4'-P-C4' energy: -113.977 flat angles P-C4'-P energy: -77.168 tors. eta vs tors. theta energy: -132.965 Dist. restrs. and SS energy: 13.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1868.330935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.330935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.024066 (E_RNA) where: Base-Base interactions energy: -1361.134 where: short stacking energy: -591.414 Base-Backbone interact. energy: -1.317 local terms energy: -510.573446 where: bonds (distance) C4'-P energy: -87.877 bonds (distance) P-C4' energy: -95.992 flat angles C4'-P-C4' energy: -115.578 flat angles P-C4'-P energy: -57.962 tors. eta vs tors. theta energy: -153.165 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1757.558075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.558075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.188467 (E_RNA) where: Base-Base interactions energy: -1272.531 where: short stacking energy: -531.035 Base-Backbone interact. energy: -1.628 local terms energy: -493.029965 where: bonds (distance) C4'-P energy: -96.482 bonds (distance) P-C4' energy: -86.553 flat angles C4'-P-C4' energy: -107.560 flat angles P-C4'-P energy: -71.176 tors. eta vs tors. theta energy: -131.259 Dist. restrs. and SS energy: 9.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1649.423700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.423700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.293346 (E_RNA) where: Base-Base interactions energy: -1179.224 where: short stacking energy: -487.642 Base-Backbone interact. energy: -2.955 local terms energy: -477.114515 where: bonds (distance) C4'-P energy: -86.782 bonds (distance) P-C4' energy: -96.510 flat angles C4'-P-C4' energy: -113.738 flat angles P-C4'-P energy: -56.777 tors. eta vs tors. theta energy: -123.307 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: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1625.679268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.679268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.882390 (E_RNA) where: Base-Base interactions energy: -1129.737 where: short stacking energy: -472.962 Base-Backbone interact. energy: -1.036 local terms energy: -499.109103 where: bonds (distance) C4'-P energy: -87.753 bonds (distance) P-C4' energy: -95.113 flat angles C4'-P-C4' energy: -111.716 flat angles P-C4'-P energy: -73.273 tors. eta vs tors. theta energy: -131.254 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: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1546.498522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.498522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.854376 (E_RNA) where: Base-Base interactions energy: -1093.913 where: short stacking energy: -487.873 Base-Backbone interact. energy: -2.233 local terms energy: -459.708457 where: bonds (distance) C4'-P energy: -77.530 bonds (distance) P-C4' energy: -89.238 flat angles C4'-P-C4' energy: -107.913 flat angles P-C4'-P energy: -60.848 tors. eta vs tors. theta energy: -124.179 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: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2175.991278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.991278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.071911 (E_RNA) where: Base-Base interactions energy: -1578.937 where: short stacking energy: -648.676 Base-Backbone interact. energy: -2.831 local terms energy: -596.304223 where: bonds (distance) C4'-P energy: -107.053 bonds (distance) P-C4' energy: -106.236 flat angles C4'-P-C4' energy: -128.769 flat angles P-C4'-P energy: -82.649 tors. eta vs tors. theta energy: -171.597 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: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2117.997814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.997814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.407789 (E_RNA) where: Base-Base interactions energy: -1519.167 where: short stacking energy: -633.314 Base-Backbone interact. energy: -1.269 local terms energy: -600.971796 where: bonds (distance) C4'-P energy: -109.397 bonds (distance) P-C4' energy: -111.132 flat angles C4'-P-C4' energy: -123.516 flat angles P-C4'-P energy: -81.864 tors. eta vs tors. theta energy: -175.063 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2049.397810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.397810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.068351 (E_RNA) where: Base-Base interactions energy: -1469.692 where: short stacking energy: -628.032 Base-Backbone interact. energy: -2.115 local terms energy: -580.261531 where: bonds (distance) C4'-P energy: -109.954 bonds (distance) P-C4' energy: -100.926 flat angles C4'-P-C4' energy: -125.044 flat angles P-C4'-P energy: -81.040 tors. eta vs tors. theta energy: -163.297 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1903.961935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.961935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.379989 (E_RNA) where: Base-Base interactions energy: -1373.273 where: short stacking energy: -575.848 Base-Backbone interact. energy: -1.403 local terms energy: -535.703511 where: bonds (distance) C4'-P energy: -91.973 bonds (distance) P-C4' energy: -112.942 flat angles C4'-P-C4' energy: -113.355 flat angles P-C4'-P energy: -77.803 tors. eta vs tors. theta energy: -139.632 Dist. restrs. and SS energy: 6.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1868.404113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.404113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.611228 (E_RNA) where: Base-Base interactions energy: -1327.858 where: short stacking energy: -552.126 Base-Backbone interact. energy: -2.883 local terms energy: -545.870050 where: bonds (distance) C4'-P energy: -103.559 bonds (distance) P-C4' energy: -101.602 flat angles C4'-P-C4' energy: -118.656 flat angles P-C4'-P energy: -76.281 tors. eta vs tors. theta energy: -145.772 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1856.333430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.333430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.656673 (E_RNA) where: Base-Base interactions energy: -1322.816 where: short stacking energy: -577.357 Base-Backbone interact. energy: -1.565 local terms energy: -536.275959 where: bonds (distance) C4'-P energy: -93.632 bonds (distance) P-C4' energy: -94.325 flat angles C4'-P-C4' energy: -122.388 flat angles P-C4'-P energy: -73.425 tors. eta vs tors. theta energy: -152.506 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: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1769.041054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.041054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.141641 (E_RNA) where: Base-Base interactions energy: -1290.598 where: short stacking energy: -558.350 Base-Backbone interact. energy: 4.561 local terms energy: -491.103978 where: bonds (distance) C4'-P energy: -79.087 bonds (distance) P-C4' energy: -88.724 flat angles C4'-P-C4' energy: -117.174 flat angles P-C4'-P energy: -74.351 tors. eta vs tors. theta energy: -131.767 Dist. restrs. and SS energy: 8.101 (S_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: 156 Temperature: 1.250000 Total energy: -1659.438458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.438458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.414030 (E_RNA) where: Base-Base interactions energy: -1186.598 where: short stacking energy: -504.363 Base-Backbone interact. energy: -1.968 local terms energy: -476.847527 where: bonds (distance) C4'-P energy: -97.860 bonds (distance) P-C4' energy: -91.261 flat angles C4'-P-C4' energy: -109.351 flat angles P-C4'-P energy: -60.542 tors. eta vs tors. theta energy: -117.833 Dist. restrs. and SS energy: 5.976 (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: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1596.226203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.226203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.382213 (E_RNA) where: Base-Base interactions energy: -1118.418 where: short stacking energy: -457.013 Base-Backbone interact. energy: -1.207 local terms energy: -480.757050 where: bonds (distance) C4'-P energy: -82.850 bonds (distance) P-C4' energy: -106.839 flat angles C4'-P-C4' energy: -107.867 flat angles P-C4'-P energy: -63.489 tors. eta vs tors. theta energy: -119.713 Dist. restrs. and SS energy: 4.156 (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: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1490.892242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.892242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.234000 (E_RNA) where: Base-Base interactions energy: -1084.321 where: short stacking energy: -464.483 Base-Backbone interact. energy: -1.182 local terms energy: -415.730273 where: bonds (distance) C4'-P energy: -88.347 bonds (distance) P-C4' energy: -82.460 flat angles C4'-P-C4' energy: -84.243 flat angles P-C4'-P energy: -52.480 tors. eta vs tors. theta energy: -108.200 Dist. restrs. and SS energy: 10.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2177.058482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.058482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.386905 (E_RNA) where: Base-Base interactions energy: -1559.008 where: short stacking energy: -640.031 Base-Backbone interact. energy: 0.606 local terms energy: -620.984713 where: bonds (distance) C4'-P energy: -109.371 bonds (distance) P-C4' energy: -110.300 flat angles C4'-P-C4' energy: -134.934 flat angles P-C4'-P energy: -90.521 tors. eta vs tors. theta energy: -175.858 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: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2140.457289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.457289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.472939 (E_RNA) where: Base-Base interactions energy: -1543.732 where: short stacking energy: -645.516 Base-Backbone interact. energy: -0.863 local terms energy: -597.877538 where: bonds (distance) C4'-P energy: -103.354 bonds (distance) P-C4' energy: -107.295 flat angles C4'-P-C4' energy: -126.785 flat angles P-C4'-P energy: -84.174 tors. eta vs tors. theta energy: -176.270 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2026.578126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.578126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.299044 (E_RNA) where: Base-Base interactions energy: -1439.609 where: short stacking energy: -578.894 Base-Backbone interact. energy: -3.211 local terms energy: -586.479840 where: bonds (distance) C4'-P energy: -110.485 bonds (distance) P-C4' energy: -98.710 flat angles C4'-P-C4' energy: -130.190 flat angles P-C4'-P energy: -90.293 tors. eta vs tors. theta energy: -156.802 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: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1956.315424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.315424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.980246 (E_RNA) where: Base-Base interactions energy: -1396.257 where: short stacking energy: -586.927 Base-Backbone interact. energy: -0.877 local terms energy: -563.846558 where: bonds (distance) C4'-P energy: -105.302 bonds (distance) P-C4' energy: -97.007 flat angles C4'-P-C4' energy: -124.638 flat angles P-C4'-P energy: -80.590 tors. eta vs tors. theta energy: -156.311 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1865.759050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.759050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.914513 (E_RNA) where: Base-Base interactions energy: -1318.118 where: short stacking energy: -558.406 Base-Backbone interact. energy: 0.938 local terms energy: -552.734635 where: bonds (distance) C4'-P energy: -98.432 bonds (distance) P-C4' energy: -106.190 flat angles C4'-P-C4' energy: -120.867 flat angles P-C4'-P energy: -80.418 tors. eta vs tors. theta energy: -146.829 Dist. restrs. and SS energy: 4.155 (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: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1847.586853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.586853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.521369 (E_RNA) where: Base-Base interactions energy: -1309.183 where: short stacking energy: -540.232 Base-Backbone interact. energy: -1.789 local terms energy: -540.548986 where: bonds (distance) C4'-P energy: -101.068 bonds (distance) P-C4' energy: -96.841 flat angles C4'-P-C4' energy: -120.897 flat angles P-C4'-P energy: -78.062 tors. eta vs tors. theta energy: -143.681 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1765.472322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.472322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.738220 (E_RNA) where: Base-Base interactions energy: -1255.526 where: short stacking energy: -506.939 Base-Backbone interact. energy: -4.784 local terms energy: -511.428829 where: bonds (distance) C4'-P energy: -98.454 bonds (distance) P-C4' energy: -91.851 flat angles C4'-P-C4' energy: -121.564 flat angles P-C4'-P energy: -68.682 tors. eta vs tors. theta energy: -130.877 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1621.095235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.095235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.632361 (E_RNA) where: Base-Base interactions energy: -1139.749 where: short stacking energy: -497.063 Base-Backbone interact. energy: 0.335 local terms energy: -491.218068 where: bonds (distance) C4'-P energy: -91.586 bonds (distance) P-C4' energy: -112.997 flat angles C4'-P-C4' energy: -90.599 flat angles P-C4'-P energy: -63.571 tors. eta vs tors. theta energy: -132.464 Dist. restrs. and SS energy: 9.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1596.384806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.384806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.474560 (E_RNA) where: Base-Base interactions energy: -1130.569 where: short stacking energy: -467.376 Base-Backbone interact. energy: -2.132 local terms energy: -471.773474 where: bonds (distance) C4'-P energy: -78.575 bonds (distance) P-C4' energy: -107.354 flat angles C4'-P-C4' energy: -99.670 flat angles P-C4'-P energy: -65.963 tors. eta vs tors. theta energy: -120.212 Dist. restrs. and SS energy: 8.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1543.786262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.786262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.513184 (E_RNA) where: Base-Base interactions energy: -1109.427 where: short stacking energy: -461.497 Base-Backbone interact. energy: 0.445 local terms energy: -439.531336 where: bonds (distance) C4'-P energy: -76.604 bonds (distance) P-C4' energy: -76.088 flat angles C4'-P-C4' energy: -101.198 flat angles P-C4'-P energy: -69.181 tors. eta vs tors. theta energy: -116.460 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: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2177.317331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.317331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.656593 (E_RNA) where: Base-Base interactions energy: -1558.308 where: short stacking energy: -648.560 Base-Backbone interact. energy: -3.981 local terms energy: -617.367150 where: bonds (distance) C4'-P energy: -98.401 bonds (distance) P-C4' energy: -117.476 flat angles C4'-P-C4' energy: -130.605 flat angles P-C4'-P energy: -103.702 tors. eta vs tors. theta energy: -167.183 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2129.406250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.406250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.635858 (E_RNA) where: Base-Base interactions energy: -1523.610 where: short stacking energy: -637.552 Base-Backbone interact. energy: -1.485 local terms energy: -606.541454 where: bonds (distance) C4'-P energy: -103.900 bonds (distance) P-C4' energy: -109.684 flat angles C4'-P-C4' energy: -122.540 flat angles P-C4'-P energy: -92.090 tors. eta vs tors. theta energy: -178.328 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2080.333422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.333422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.390801 (E_RNA) where: Base-Base interactions energy: -1493.042 where: short stacking energy: -623.232 Base-Backbone interact. energy: -2.023 local terms energy: -589.325728 where: bonds (distance) C4'-P energy: -108.355 bonds (distance) P-C4' energy: -106.881 flat angles C4'-P-C4' energy: -122.103 flat angles P-C4'-P energy: -85.500 tors. eta vs tors. theta energy: -166.486 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1927.184051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.184051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.882297 (E_RNA) where: Base-Base interactions energy: -1380.981 where: short stacking energy: -581.448 Base-Backbone interact. energy: 0.487 local terms energy: -554.388304 where: bonds (distance) C4'-P energy: -93.134 bonds (distance) P-C4' energy: -97.490 flat angles C4'-P-C4' energy: -124.543 flat angles P-C4'-P energy: -88.983 tors. eta vs tors. theta energy: -150.238 Dist. restrs. and SS energy: 7.698 (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: 158 Temperature: 1.100000 Total energy: -1856.610066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.610066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.716141 (E_RNA) where: Base-Base interactions energy: -1331.274 where: short stacking energy: -554.158 Base-Backbone interact. energy: -4.055 local terms energy: -524.387092 where: bonds (distance) C4'-P energy: -102.024 bonds (distance) P-C4' energy: -94.596 flat angles C4'-P-C4' energy: -117.840 flat angles P-C4'-P energy: -68.528 tors. eta vs tors. theta energy: -141.400 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1768.829544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.829544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.428413 (E_RNA) where: Base-Base interactions energy: -1261.029 where: short stacking energy: -530.901 Base-Backbone interact. energy: -1.604 local terms energy: -510.794995 where: bonds (distance) C4'-P energy: -88.240 bonds (distance) P-C4' energy: -105.647 flat angles C4'-P-C4' energy: -100.836 flat angles P-C4'-P energy: -81.244 tors. eta vs tors. theta energy: -134.828 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1791.415669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.415669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.369022 (E_RNA) where: Base-Base interactions energy: -1312.726 where: short stacking energy: -531.432 Base-Backbone interact. energy: 6.413 local terms energy: -493.056549 where: bonds (distance) C4'-P energy: -90.131 bonds (distance) P-C4' energy: -84.127 flat angles C4'-P-C4' energy: -116.517 flat angles P-C4'-P energy: -69.320 tors. eta vs tors. theta energy: -132.961 Dist. restrs. and SS energy: 7.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1623.660126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.660126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.470783 (E_RNA) where: Base-Base interactions energy: -1136.290 where: short stacking energy: -472.857 Base-Backbone interact. energy: -3.958 local terms energy: -490.223609 where: bonds (distance) C4'-P energy: -90.022 bonds (distance) P-C4' energy: -94.424 flat angles C4'-P-C4' energy: -114.026 flat angles P-C4'-P energy: -76.815 tors. eta vs tors. theta energy: -114.936 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1547.069424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.069424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.421623 (E_RNA) where: Base-Base interactions energy: -1110.094 where: short stacking energy: -473.770 Base-Backbone interact. energy: -1.683 local terms energy: -441.644371 where: bonds (distance) C4'-P energy: -89.213 bonds (distance) P-C4' energy: -84.106 flat angles C4'-P-C4' energy: -95.259 flat angles P-C4'-P energy: -63.196 tors. eta vs tors. theta energy: -109.870 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1540.144436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.144436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.065845 (E_RNA) where: Base-Base interactions energy: -1120.101 where: short stacking energy: -446.204 Base-Backbone interact. energy: -2.109 local terms energy: -427.856152 where: bonds (distance) C4'-P energy: -82.080 bonds (distance) P-C4' energy: -98.707 flat angles C4'-P-C4' energy: -110.191 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -100.383 Dist. restrs. and SS energy: 9.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2186.660362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.660362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.501485 (E_RNA) where: Base-Base interactions energy: -1569.184 where: short stacking energy: -629.661 Base-Backbone interact. energy: 2.036 local terms energy: -622.354428 where: bonds (distance) C4'-P energy: -119.749 bonds (distance) P-C4' energy: -104.608 flat angles C4'-P-C4' energy: -130.029 flat angles P-C4'-P energy: -94.675 tors. eta vs tors. theta energy: -173.293 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2128.102922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.102922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.239077 (E_RNA) where: Base-Base interactions energy: -1530.941 where: short stacking energy: -649.999 Base-Backbone interact. energy: -0.752 local terms energy: -598.546403 where: bonds (distance) C4'-P energy: -100.456 bonds (distance) P-C4' energy: -109.784 flat angles C4'-P-C4' energy: -132.360 flat angles P-C4'-P energy: -78.717 tors. eta vs tors. theta energy: -177.230 Dist. restrs. and SS energy: 2.136 (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: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2061.433293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.433293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.455273 (E_RNA) where: Base-Base interactions energy: -1491.269 where: short stacking energy: -597.470 Base-Backbone interact. energy: -2.016 local terms energy: -570.170082 where: bonds (distance) C4'-P energy: -104.571 bonds (distance) P-C4' energy: -92.383 flat angles C4'-P-C4' energy: -118.918 flat angles P-C4'-P energy: -89.843 tors. eta vs tors. theta energy: -164.454 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1904.968190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.968190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.886424 (E_RNA) where: Base-Base interactions energy: -1351.245 where: short stacking energy: -585.694 Base-Backbone interact. energy: 1.744 local terms energy: -558.386137 where: bonds (distance) C4'-P energy: -92.242 bonds (distance) P-C4' energy: -100.161 flat angles C4'-P-C4' energy: -123.513 flat angles P-C4'-P energy: -81.520 tors. eta vs tors. theta energy: -160.949 Dist. restrs. and SS energy: 2.918 (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: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1933.902858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.902858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.772007 (E_RNA) where: Base-Base interactions energy: -1384.509 where: short stacking energy: -590.411 Base-Backbone interact. energy: -2.705 local terms energy: -551.557719 where: bonds (distance) C4'-P energy: -95.669 bonds (distance) P-C4' energy: -110.363 flat angles C4'-P-C4' energy: -115.072 flat angles P-C4'-P energy: -79.328 tors. eta vs tors. theta energy: -151.125 Dist. restrs. and SS energy: 4.869 (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: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1747.086821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.086821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.294098 (E_RNA) where: Base-Base interactions energy: -1249.116 where: short stacking energy: -511.727 Base-Backbone interact. energy: -2.185 local terms energy: -503.992506 where: bonds (distance) C4'-P energy: -104.127 bonds (distance) P-C4' energy: -98.571 flat angles C4'-P-C4' energy: -101.668 flat angles P-C4'-P energy: -65.544 tors. eta vs tors. theta energy: -134.083 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1715.896278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.896278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.229144 (E_RNA) where: Base-Base interactions energy: -1203.396 where: short stacking energy: -505.890 Base-Backbone interact. energy: 1.068 local terms energy: -521.901146 where: bonds (distance) C4'-P energy: -106.270 bonds (distance) P-C4' energy: -103.947 flat angles C4'-P-C4' energy: -108.386 flat angles P-C4'-P energy: -79.457 tors. eta vs tors. theta energy: -123.841 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: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1652.663275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.663275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.074763 (E_RNA) where: Base-Base interactions energy: -1175.402 where: short stacking energy: -482.329 Base-Backbone interact. energy: 2.777 local terms energy: -487.449816 where: bonds (distance) C4'-P energy: -94.844 bonds (distance) P-C4' energy: -101.770 flat angles C4'-P-C4' energy: -92.309 flat angles P-C4'-P energy: -78.413 tors. eta vs tors. theta energy: -120.114 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: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1550.787568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.787568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.210875 (E_RNA) where: Base-Base interactions energy: -1086.966 where: short stacking energy: -490.574 Base-Backbone interact. energy: 0.105 local terms energy: -476.349828 where: bonds (distance) C4'-P energy: -92.958 bonds (distance) P-C4' energy: -85.328 flat angles C4'-P-C4' energy: -110.438 flat angles P-C4'-P energy: -58.436 tors. eta vs tors. theta energy: -129.189 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: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1475.438327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.438327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.859759 (E_RNA) where: Base-Base interactions energy: -1047.551 where: short stacking energy: -432.744 Base-Backbone interact. energy: 0.939 local terms energy: -435.247139 where: bonds (distance) C4'-P energy: -80.460 bonds (distance) P-C4' energy: -78.133 flat angles C4'-P-C4' energy: -102.275 flat angles P-C4'-P energy: -64.654 tors. eta vs tors. theta energy: -109.726 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2192.001758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.001758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.953535 (E_RNA) where: Base-Base interactions energy: -1585.250 where: short stacking energy: -655.157 Base-Backbone interact. energy: 0.175 local terms energy: -609.878175 where: bonds (distance) C4'-P energy: -104.286 bonds (distance) P-C4' energy: -113.159 flat angles C4'-P-C4' energy: -128.695 flat angles P-C4'-P energy: -92.755 tors. eta vs tors. theta energy: -170.984 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: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2100.372331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.372331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.932769 (E_RNA) where: Base-Base interactions energy: -1495.519 where: short stacking energy: -630.344 Base-Backbone interact. energy: -0.116 local terms energy: -607.297425 where: bonds (distance) C4'-P energy: -112.457 bonds (distance) P-C4' energy: -114.063 flat angles C4'-P-C4' energy: -115.112 flat angles P-C4'-P energy: -85.255 tors. eta vs tors. theta energy: -180.409 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: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2038.686891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.686891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.548232 (E_RNA) where: Base-Base interactions energy: -1465.080 where: short stacking energy: -579.192 Base-Backbone interact. energy: -1.815 local terms energy: -574.653617 where: bonds (distance) C4'-P energy: -101.629 bonds (distance) P-C4' energy: -110.259 flat angles C4'-P-C4' energy: -130.706 flat angles P-C4'-P energy: -73.541 tors. eta vs tors. theta energy: -158.520 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1939.527062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.527062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.938151 (E_RNA) where: Base-Base interactions energy: -1364.062 where: short stacking energy: -596.418 Base-Backbone interact. energy: -3.211 local terms energy: -575.665385 where: bonds (distance) C4'-P energy: -108.390 bonds (distance) P-C4' energy: -107.662 flat angles C4'-P-C4' energy: -120.676 flat angles P-C4'-P energy: -83.763 tors. eta vs tors. theta energy: -155.174 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: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1898.108551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.108551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.056326 (E_RNA) where: Base-Base interactions energy: -1366.502 where: short stacking energy: -559.323 Base-Backbone interact. energy: -0.587 local terms energy: -541.966772 where: bonds (distance) C4'-P energy: -101.132 bonds (distance) P-C4' energy: -105.778 flat angles C4'-P-C4' energy: -105.019 flat angles P-C4'-P energy: -81.017 tors. eta vs tors. theta energy: -149.020 Dist. restrs. and SS energy: 10.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1822.579896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.579896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.938244 (E_RNA) where: Base-Base interactions energy: -1323.021 where: short stacking energy: -563.408 Base-Backbone interact. energy: -0.109 local terms energy: -507.807781 where: bonds (distance) C4'-P energy: -94.735 bonds (distance) P-C4' energy: -97.602 flat angles C4'-P-C4' energy: -114.152 flat angles P-C4'-P energy: -53.372 tors. eta vs tors. theta energy: -147.947 Dist. restrs. and SS energy: 8.358 (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: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1715.785307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.785307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.808167 (E_RNA) where: Base-Base interactions energy: -1235.220 where: short stacking energy: -524.910 Base-Backbone interact. energy: 1.308 local terms energy: -489.896249 where: bonds (distance) C4'-P energy: -93.536 bonds (distance) P-C4' energy: -96.913 flat angles C4'-P-C4' energy: -110.492 flat angles P-C4'-P energy: -69.781 tors. eta vs tors. theta energy: -119.174 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1661.433707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.433707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.906144 (E_RNA) where: Base-Base interactions energy: -1207.120 where: short stacking energy: -509.353 Base-Backbone interact. energy: -3.149 local terms energy: -461.637174 where: bonds (distance) C4'-P energy: -86.492 bonds (distance) P-C4' energy: -81.600 flat angles C4'-P-C4' energy: -117.310 flat angles P-C4'-P energy: -61.437 tors. eta vs tors. theta energy: -114.798 Dist. restrs. and SS energy: 10.472 (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: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1589.581034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.581034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.250217 (E_RNA) where: Base-Base interactions energy: -1149.897 where: short stacking energy: -478.802 Base-Backbone interact. energy: 1.761 local terms energy: -449.114332 where: bonds (distance) C4'-P energy: -82.621 bonds (distance) P-C4' energy: -85.895 flat angles C4'-P-C4' energy: -93.944 flat angles P-C4'-P energy: -69.303 tors. eta vs tors. theta energy: -117.352 Dist. restrs. and SS energy: 7.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1537.965979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.965979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.552448 (E_RNA) where: Base-Base interactions energy: -1117.159 where: short stacking energy: -474.258 Base-Backbone interact. energy: 1.504 local terms energy: -432.897360 where: bonds (distance) C4'-P energy: -82.269 bonds (distance) P-C4' energy: -86.929 flat angles C4'-P-C4' energy: -103.451 flat angles P-C4'-P energy: -41.442 tors. eta vs tors. theta energy: -118.806 Dist. restrs. and SS energy: 10.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2182.274103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.274103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.312355 (E_RNA) where: Base-Base interactions energy: -1581.705 where: short stacking energy: -647.422 Base-Backbone interact. energy: 0.400 local terms energy: -604.006837 where: bonds (distance) C4'-P energy: -103.925 bonds (distance) P-C4' energy: -115.177 flat angles C4'-P-C4' energy: -120.056 flat angles P-C4'-P energy: -97.179 tors. eta vs tors. theta energy: -167.670 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2110.950465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.950465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.433475 (E_RNA) where: Base-Base interactions energy: -1491.609 where: short stacking energy: -650.047 Base-Backbone interact. energy: -1.867 local terms energy: -619.957650 where: bonds (distance) C4'-P energy: -101.409 bonds (distance) P-C4' energy: -115.120 flat angles C4'-P-C4' energy: -135.295 flat angles P-C4'-P energy: -91.079 tors. eta vs tors. theta energy: -177.055 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2044.856487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.856487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.121234 (E_RNA) where: Base-Base interactions energy: -1492.831 where: short stacking energy: -617.753 Base-Backbone interact. energy: 0.063 local terms energy: -554.353455 where: bonds (distance) C4'-P energy: -97.942 bonds (distance) P-C4' energy: -97.391 flat angles C4'-P-C4' energy: -124.385 flat angles P-C4'-P energy: -72.873 tors. eta vs tors. theta energy: -161.763 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1929.984000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.984000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.237673 (E_RNA) where: Base-Base interactions energy: -1392.436 where: short stacking energy: -587.844 Base-Backbone interact. energy: -4.336 local terms energy: -537.465807 where: bonds (distance) C4'-P energy: -94.595 bonds (distance) P-C4' energy: -107.527 flat angles C4'-P-C4' energy: -110.623 flat angles P-C4'-P energy: -72.583 tors. eta vs tors. theta energy: -152.138 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1865.875005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.875005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.564060 (E_RNA) where: Base-Base interactions energy: -1332.947 where: short stacking energy: -571.372 Base-Backbone interact. energy: -1.674 local terms energy: -534.942592 where: bonds (distance) C4'-P energy: -93.940 bonds (distance) P-C4' energy: -99.523 flat angles C4'-P-C4' energy: -125.122 flat angles P-C4'-P energy: -68.049 tors. eta vs tors. theta energy: -148.308 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1836.446187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.446187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.781470 (E_RNA) where: Base-Base interactions energy: -1334.024 where: short stacking energy: -550.717 Base-Backbone interact. energy: -1.699 local terms energy: -507.058762 where: bonds (distance) C4'-P energy: -95.400 bonds (distance) P-C4' energy: -107.098 flat angles C4'-P-C4' energy: -106.946 flat angles P-C4'-P energy: -66.667 tors. eta vs tors. theta energy: -130.947 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1753.325019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.325019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.024054 (E_RNA) where: Base-Base interactions energy: -1256.503 where: short stacking energy: -499.821 Base-Backbone interact. energy: -1.496 local terms energy: -503.025513 where: bonds (distance) C4'-P energy: -88.267 bonds (distance) P-C4' energy: -89.097 flat angles C4'-P-C4' energy: -124.444 flat angles P-C4'-P energy: -73.674 tors. eta vs tors. theta energy: -127.545 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1582.769404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.769404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.673174 (E_RNA) where: Base-Base interactions energy: -1132.152 where: short stacking energy: -487.707 Base-Backbone interact. energy: -0.972 local terms energy: -460.548742 where: bonds (distance) C4'-P energy: -98.723 bonds (distance) P-C4' energy: -97.626 flat angles C4'-P-C4' energy: -98.309 flat angles P-C4'-P energy: -61.567 tors. eta vs tors. theta energy: -104.323 Dist. restrs. and SS energy: 10.904 (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: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1589.655242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.655242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.030218 (E_RNA) where: Base-Base interactions energy: -1143.874 where: short stacking energy: -465.356 Base-Backbone interact. energy: 0.220 local terms energy: -454.375838 where: bonds (distance) C4'-P energy: -88.360 bonds (distance) P-C4' energy: -105.395 flat angles C4'-P-C4' energy: -87.438 flat angles P-C4'-P energy: -66.792 tors. eta vs tors. theta energy: -106.390 Dist. restrs. and SS energy: 8.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1509.662271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.662271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.315396 (E_RNA) where: Base-Base interactions energy: -1089.382 where: short stacking energy: -461.670 Base-Backbone interact. energy: 3.606 local terms energy: -433.539449 where: bonds (distance) C4'-P energy: -88.260 bonds (distance) P-C4' energy: -83.372 flat angles C4'-P-C4' energy: -100.910 flat angles P-C4'-P energy: -57.012 tors. eta vs tors. theta energy: -103.986 Dist. restrs. and SS energy: 9.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2193.677437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.677437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.535903 (E_RNA) where: Base-Base interactions energy: -1594.242 where: short stacking energy: -649.933 Base-Backbone interact. energy: 1.339 local terms energy: -603.633109 where: bonds (distance) C4'-P energy: -108.132 bonds (distance) P-C4' energy: -113.485 flat angles C4'-P-C4' energy: -128.868 flat angles P-C4'-P energy: -87.100 tors. eta vs tors. theta energy: -166.048 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: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2133.706113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.706113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.662556 (E_RNA) where: Base-Base interactions energy: -1539.108 where: short stacking energy: -624.572 Base-Backbone interact. energy: -2.197 local terms energy: -594.357807 where: bonds (distance) C4'-P energy: -113.030 bonds (distance) P-C4' energy: -113.942 flat angles C4'-P-C4' energy: -114.709 flat angles P-C4'-P energy: -83.837 tors. eta vs tors. theta energy: -168.839 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2045.702479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.702479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.138353 (E_RNA) where: Base-Base interactions energy: -1440.171 where: short stacking energy: -603.077 Base-Backbone interact. energy: -2.069 local terms energy: -607.898271 where: bonds (distance) C4'-P energy: -102.709 bonds (distance) P-C4' energy: -118.665 flat angles C4'-P-C4' energy: -123.036 flat angles P-C4'-P energy: -93.772 tors. eta vs tors. theta energy: -169.717 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1944.055343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.055343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.145581 (E_RNA) where: Base-Base interactions energy: -1427.075 where: short stacking energy: -578.885 Base-Backbone interact. energy: -0.285 local terms energy: -524.786233 where: bonds (distance) C4'-P energy: -99.510 bonds (distance) P-C4' energy: -98.252 flat angles C4'-P-C4' energy: -115.638 flat angles P-C4'-P energy: -65.713 tors. eta vs tors. theta energy: -145.673 Dist. restrs. and SS energy: 8.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1867.142867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.142867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.799318 (E_RNA) where: Base-Base interactions energy: -1335.862 where: short stacking energy: -589.692 Base-Backbone interact. energy: -2.233 local terms energy: -531.703790 where: bonds (distance) C4'-P energy: -95.983 bonds (distance) P-C4' energy: -95.310 flat angles C4'-P-C4' energy: -112.880 flat angles P-C4'-P energy: -67.362 tors. eta vs tors. theta energy: -160.169 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1820.345810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.345810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.654254 (E_RNA) where: Base-Base interactions energy: -1314.548 where: short stacking energy: -554.875 Base-Backbone interact. energy: 1.560 local terms energy: -512.666314 where: bonds (distance) C4'-P energy: -89.399 bonds (distance) P-C4' energy: -99.457 flat angles C4'-P-C4' energy: -105.424 flat angles P-C4'-P energy: -81.634 tors. eta vs tors. theta energy: -136.753 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: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1712.615763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.615763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.442030 (E_RNA) where: Base-Base interactions energy: -1230.075 where: short stacking energy: -512.040 Base-Backbone interact. energy: -1.339 local terms energy: -487.028214 where: bonds (distance) C4'-P energy: -103.954 bonds (distance) P-C4' energy: -93.981 flat angles C4'-P-C4' energy: -111.546 flat angles P-C4'-P energy: -65.136 tors. eta vs tors. theta energy: -112.412 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: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1587.675894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.675894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.267629 (E_RNA) where: Base-Base interactions energy: -1138.656 where: short stacking energy: -495.575 Base-Backbone interact. energy: -0.436 local terms energy: -459.175564 where: bonds (distance) C4'-P energy: -96.939 bonds (distance) P-C4' energy: -93.401 flat angles C4'-P-C4' energy: -109.899 flat angles P-C4'-P energy: -48.701 tors. eta vs tors. theta energy: -110.236 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: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1546.548293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.548293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.340497 (E_RNA) where: Base-Base interactions energy: -1121.265 where: short stacking energy: -455.650 Base-Backbone interact. energy: 0.421 local terms energy: -434.496227 where: bonds (distance) C4'-P energy: -75.751 bonds (distance) P-C4' energy: -107.676 flat angles C4'-P-C4' energy: -103.096 flat angles P-C4'-P energy: -55.097 tors. eta vs tors. theta energy: -92.876 Dist. restrs. and SS energy: 8.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1511.118956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.118956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.588588 (E_RNA) where: Base-Base interactions energy: -1126.651 where: short stacking energy: -467.932 Base-Backbone interact. energy: 4.106 local terms energy: -395.043125 where: bonds (distance) C4'-P energy: -74.879 bonds (distance) P-C4' energy: -80.360 flat angles C4'-P-C4' energy: -88.392 flat angles P-C4'-P energy: -51.459 tors. eta vs tors. theta energy: -99.954 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: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2167.031451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.031451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.848007 (E_RNA) where: Base-Base interactions energy: -1558.418 where: short stacking energy: -641.192 Base-Backbone interact. energy: -0.966 local terms energy: -609.464452 where: bonds (distance) C4'-P energy: -100.544 bonds (distance) P-C4' energy: -120.097 flat angles C4'-P-C4' energy: -132.529 flat angles P-C4'-P energy: -91.205 tors. eta vs tors. theta energy: -165.091 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2138.023474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.023474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.327363 (E_RNA) where: Base-Base interactions energy: -1527.188 where: short stacking energy: -639.294 Base-Backbone interact. energy: -1.825 local terms energy: -612.313946 where: bonds (distance) C4'-P energy: -113.069 bonds (distance) P-C4' energy: -102.607 flat angles C4'-P-C4' energy: -132.549 flat angles P-C4'-P energy: -89.100 tors. eta vs tors. theta energy: -174.988 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2034.148386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.148386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.855163 (E_RNA) where: Base-Base interactions energy: -1466.250 where: short stacking energy: -603.109 Base-Backbone interact. energy: -0.882 local terms energy: -569.723228 where: bonds (distance) C4'-P energy: -103.917 bonds (distance) P-C4' energy: -104.778 flat angles C4'-P-C4' energy: -125.588 flat angles P-C4'-P energy: -82.291 tors. eta vs tors. theta energy: -153.149 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: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1945.359199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.359199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.251300 (E_RNA) where: Base-Base interactions energy: -1429.208 where: short stacking energy: -602.153 Base-Backbone interact. energy: -0.660 local terms energy: -520.383749 where: bonds (distance) C4'-P energy: -91.973 bonds (distance) P-C4' energy: -93.278 flat angles C4'-P-C4' energy: -105.515 flat angles P-C4'-P energy: -74.976 tors. eta vs tors. theta energy: -154.642 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1851.177161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.177161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.483589 (E_RNA) where: Base-Base interactions energy: -1328.094 where: short stacking energy: -579.047 Base-Backbone interact. energy: 0.361 local terms energy: -527.749685 where: bonds (distance) C4'-P energy: -99.590 bonds (distance) P-C4' energy: -92.862 flat angles C4'-P-C4' energy: -108.526 flat angles P-C4'-P energy: -75.614 tors. eta vs tors. theta energy: -151.159 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1860.092026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.092026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.611569 (E_RNA) where: Base-Base interactions energy: -1350.512 where: short stacking energy: -555.676 Base-Backbone interact. energy: -2.390 local terms energy: -511.709502 where: bonds (distance) C4'-P energy: -105.008 bonds (distance) P-C4' energy: -81.304 flat angles C4'-P-C4' energy: -103.992 flat angles P-C4'-P energy: -83.332 tors. eta vs tors. theta energy: -138.073 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1700.134869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.134869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.448149 (E_RNA) where: Base-Base interactions energy: -1238.848 where: short stacking energy: -523.131 Base-Backbone interact. energy: 1.996 local terms energy: -469.595550 where: bonds (distance) C4'-P energy: -95.969 bonds (distance) P-C4' energy: -96.349 flat angles C4'-P-C4' energy: -92.360 flat angles P-C4'-P energy: -57.289 tors. eta vs tors. theta energy: -127.627 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: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1590.319875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.319875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.773914 (E_RNA) where: Base-Base interactions energy: -1132.263 where: short stacking energy: -477.832 Base-Backbone interact. energy: -3.845 local terms energy: -465.665808 where: bonds (distance) C4'-P energy: -93.786 bonds (distance) P-C4' energy: -94.190 flat angles C4'-P-C4' energy: -99.796 flat angles P-C4'-P energy: -66.900 tors. eta vs tors. theta energy: -110.993 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: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1583.692334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.692334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.476212 (E_RNA) where: Base-Base interactions energy: -1144.879 where: short stacking energy: -481.161 Base-Backbone interact. energy: -1.493 local terms energy: -448.104264 where: bonds (distance) C4'-P energy: -91.713 bonds (distance) P-C4' energy: -88.981 flat angles C4'-P-C4' energy: -97.076 flat angles P-C4'-P energy: -50.564 tors. eta vs tors. theta energy: -119.771 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1499.967082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.967082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.955548 (E_RNA) where: Base-Base interactions energy: -1098.229 where: short stacking energy: -430.298 Base-Backbone interact. energy: 4.271 local terms energy: -412.997924 where: bonds (distance) C4'-P energy: -83.086 bonds (distance) P-C4' energy: -86.704 flat angles C4'-P-C4' energy: -96.432 flat angles P-C4'-P energy: -43.083 tors. eta vs tors. theta energy: -103.693 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: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2196.874789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.874789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.444722 (E_RNA) where: Base-Base interactions energy: -1555.301 where: short stacking energy: -653.412 Base-Backbone interact. energy: -2.763 local terms energy: -641.381186 where: bonds (distance) C4'-P energy: -114.726 bonds (distance) P-C4' energy: -119.251 flat angles C4'-P-C4' energy: -137.914 flat angles P-C4'-P energy: -90.485 tors. eta vs tors. theta energy: -179.004 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2141.909028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.909028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.799647 (E_RNA) where: Base-Base interactions energy: -1558.049 where: short stacking energy: -642.375 Base-Backbone interact. energy: -2.452 local terms energy: -584.298690 where: bonds (distance) C4'-P energy: -103.325 bonds (distance) P-C4' energy: -117.888 flat angles C4'-P-C4' energy: -113.683 flat angles P-C4'-P energy: -82.650 tors. eta vs tors. theta energy: -166.752 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2080.103053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.103053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.360456 (E_RNA) where: Base-Base interactions energy: -1499.481 where: short stacking energy: -620.802 Base-Backbone interact. energy: -3.514 local terms energy: -579.364928 where: bonds (distance) C4'-P energy: -99.073 bonds (distance) P-C4' energy: -100.838 flat angles C4'-P-C4' energy: -131.225 flat angles P-C4'-P energy: -82.712 tors. eta vs tors. theta energy: -165.516 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: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1999.863773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.863773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.773151 (E_RNA) where: Base-Base interactions energy: -1429.727 where: short stacking energy: -596.075 Base-Backbone interact. energy: 1.527 local terms energy: -576.572348 where: bonds (distance) C4'-P energy: -105.942 bonds (distance) P-C4' energy: -108.944 flat angles C4'-P-C4' energy: -130.393 flat angles P-C4'-P energy: -72.211 tors. eta vs tors. theta energy: -159.082 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1879.407662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.407662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.515062 (E_RNA) where: Base-Base interactions energy: -1368.558 where: short stacking energy: -579.799 Base-Backbone interact. energy: -3.073 local terms energy: -514.884509 where: bonds (distance) C4'-P energy: -91.647 bonds (distance) P-C4' energy: -82.198 flat angles C4'-P-C4' energy: -118.051 flat angles P-C4'-P energy: -77.582 tors. eta vs tors. theta energy: -145.407 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1774.057744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.057744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.292301 (E_RNA) where: Base-Base interactions energy: -1253.609 where: short stacking energy: -551.600 Base-Backbone interact. energy: -2.555 local terms energy: -526.128531 where: bonds (distance) C4'-P energy: -89.704 bonds (distance) P-C4' energy: -104.849 flat angles C4'-P-C4' energy: -115.942 flat angles P-C4'-P energy: -76.900 tors. eta vs tors. theta energy: -138.734 Dist. restrs. and SS energy: 8.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1706.303146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.303146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.128689 (E_RNA) where: Base-Base interactions energy: -1225.996 where: short stacking energy: -521.459 Base-Backbone interact. energy: 4.347 local terms energy: -493.478906 where: bonds (distance) C4'-P energy: -95.129 bonds (distance) P-C4' energy: -89.297 flat angles C4'-P-C4' energy: -104.628 flat angles P-C4'-P energy: -70.840 tors. eta vs tors. theta energy: -133.584 Dist. restrs. and SS energy: 8.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1694.097824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.097824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.933135 (E_RNA) where: Base-Base interactions energy: -1229.617 where: short stacking energy: -493.610 Base-Backbone interact. energy: -1.239 local terms energy: -473.077432 where: bonds (distance) C4'-P energy: -92.834 bonds (distance) P-C4' energy: -95.943 flat angles C4'-P-C4' energy: -100.629 flat angles P-C4'-P energy: -67.468 tors. eta vs tors. theta energy: -116.204 Dist. restrs. and SS energy: 9.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1578.317484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.317484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.955624 (E_RNA) where: Base-Base interactions energy: -1128.221 where: short stacking energy: -475.731 Base-Backbone interact. energy: 1.279 local terms energy: -466.014374 where: bonds (distance) C4'-P energy: -93.052 bonds (distance) P-C4' energy: -94.899 flat angles C4'-P-C4' energy: -98.997 flat angles P-C4'-P energy: -60.967 tors. eta vs tors. theta energy: -118.100 Dist. restrs. and SS energy: 14.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1551.795304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.795304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.827761 (E_RNA) where: Base-Base interactions energy: -1114.879 where: short stacking energy: -478.179 Base-Backbone interact. energy: 1.598 local terms energy: -446.546914 where: bonds (distance) C4'-P energy: -83.508 bonds (distance) P-C4' energy: -84.460 flat angles C4'-P-C4' energy: -107.070 flat angles P-C4'-P energy: -57.169 tors. eta vs tors. theta energy: -114.340 Dist. restrs. and SS energy: 8.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2171.720028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.720028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.726408 (E_RNA) where: Base-Base interactions energy: -1548.140 where: short stacking energy: -631.824 Base-Backbone interact. energy: -3.366 local terms energy: -622.220563 where: bonds (distance) C4'-P energy: -118.459 bonds (distance) P-C4' energy: -110.998 flat angles C4'-P-C4' energy: -131.032 flat angles P-C4'-P energy: -90.394 tors. eta vs tors. theta energy: -171.338 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2142.950557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.950557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.403296 (E_RNA) where: Base-Base interactions energy: -1539.697 where: short stacking energy: -639.617 Base-Backbone interact. energy: -0.666 local terms energy: -605.041157 where: bonds (distance) C4'-P energy: -108.629 bonds (distance) P-C4' energy: -106.066 flat angles C4'-P-C4' energy: -129.312 flat angles P-C4'-P energy: -88.616 tors. eta vs tors. theta energy: -172.419 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2079.622600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.622600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.080033 (E_RNA) where: Base-Base interactions energy: -1504.140 where: short stacking energy: -607.698 Base-Backbone interact. energy: -2.612 local terms energy: -576.327803 where: bonds (distance) C4'-P energy: -93.339 bonds (distance) P-C4' energy: -109.451 flat angles C4'-P-C4' energy: -119.693 flat angles P-C4'-P energy: -89.137 tors. eta vs tors. theta energy: -164.707 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1976.438203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.438203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.899825 (E_RNA) where: Base-Base interactions energy: -1425.151 where: short stacking energy: -583.037 Base-Backbone interact. energy: 4.791 local terms energy: -560.540390 where: bonds (distance) C4'-P energy: -94.437 bonds (distance) P-C4' energy: -110.336 flat angles C4'-P-C4' energy: -121.748 flat angles P-C4'-P energy: -74.772 tors. eta vs tors. theta energy: -159.248 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: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1879.637698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.637698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.419215 (E_RNA) where: Base-Base interactions energy: -1341.702 where: short stacking energy: -543.141 Base-Backbone interact. energy: -0.804 local terms energy: -541.913306 where: bonds (distance) C4'-P energy: -97.107 bonds (distance) P-C4' energy: -92.855 flat angles C4'-P-C4' energy: -123.136 flat angles P-C4'-P energy: -77.611 tors. eta vs tors. theta energy: -151.204 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1738.933380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.933380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.433902 (E_RNA) where: Base-Base interactions energy: -1249.524 where: short stacking energy: -524.830 Base-Backbone interact. energy: -2.325 local terms energy: -494.585301 where: bonds (distance) C4'-P energy: -99.652 bonds (distance) P-C4' energy: -99.117 flat angles C4'-P-C4' energy: -109.973 flat angles P-C4'-P energy: -66.143 tors. eta vs tors. theta energy: -119.701 Dist. restrs. and SS energy: 7.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1737.879003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.879003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.122335 (E_RNA) where: Base-Base interactions energy: -1247.884 where: short stacking energy: -515.469 Base-Backbone interact. energy: -0.915 local terms energy: -495.323914 where: bonds (distance) C4'-P energy: -97.846 bonds (distance) P-C4' energy: -97.377 flat angles C4'-P-C4' energy: -112.489 flat angles P-C4'-P energy: -56.349 tors. eta vs tors. theta energy: -131.263 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1679.507995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.507995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.177751 (E_RNA) where: Base-Base interactions energy: -1193.126 where: short stacking energy: -507.702 Base-Backbone interact. energy: 0.565 local terms energy: -497.616394 where: bonds (distance) C4'-P energy: -95.550 bonds (distance) P-C4' energy: -80.175 flat angles C4'-P-C4' energy: -114.152 flat angles P-C4'-P energy: -70.914 tors. eta vs tors. theta energy: -136.825 Dist. restrs. and SS energy: 10.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1639.747367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.747367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.463402 (E_RNA) where: Base-Base interactions energy: -1198.238 where: short stacking energy: -496.738 Base-Backbone interact. energy: -2.042 local terms energy: -458.183910 where: bonds (distance) C4'-P energy: -88.710 bonds (distance) P-C4' energy: -63.794 flat angles C4'-P-C4' energy: -101.356 flat angles P-C4'-P energy: -70.658 tors. eta vs tors. theta energy: -133.666 Dist. restrs. and SS energy: 18.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1521.305794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.305794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.913458 (E_RNA) where: Base-Base interactions energy: -1075.258 where: short stacking energy: -454.693 Base-Backbone interact. energy: -1.266 local terms energy: -457.389051 where: bonds (distance) C4'-P energy: -101.845 bonds (distance) P-C4' energy: -87.569 flat angles C4'-P-C4' energy: -91.237 flat angles P-C4'-P energy: -67.286 tors. eta vs tors. theta energy: -109.452 Dist. restrs. and SS energy: 12.608 (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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2176.835701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.835701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.227728 (E_RNA) where: Base-Base interactions energy: -1562.600 where: short stacking energy: -652.667 Base-Backbone interact. energy: -2.191 local terms energy: -615.436535 where: bonds (distance) C4'-P energy: -107.684 bonds (distance) P-C4' energy: -110.885 flat angles C4'-P-C4' energy: -130.774 flat angles P-C4'-P energy: -91.005 tors. eta vs tors. theta energy: -175.088 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2146.617248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.617248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.120384 (E_RNA) where: Base-Base interactions energy: -1549.053 where: short stacking energy: -635.251 Base-Backbone interact. energy: 1.413 local terms energy: -601.480372 where: bonds (distance) C4'-P energy: -97.040 bonds (distance) P-C4' energy: -107.039 flat angles C4'-P-C4' energy: -137.013 flat angles P-C4'-P energy: -89.571 tors. eta vs tors. theta energy: -170.818 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: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2084.426399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.426399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.431281 (E_RNA) where: Base-Base interactions energy: -1521.521 where: short stacking energy: -608.075 Base-Backbone interact. energy: 0.319 local terms energy: -565.228500 where: bonds (distance) C4'-P energy: -104.198 bonds (distance) P-C4' energy: -110.589 flat angles C4'-P-C4' energy: -117.257 flat angles P-C4'-P energy: -76.848 tors. eta vs tors. theta energy: -156.336 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1959.725230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.725230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.194520 (E_RNA) where: Base-Base interactions energy: -1402.543 where: short stacking energy: -588.015 Base-Backbone interact. energy: 3.162 local terms energy: -567.813685 where: bonds (distance) C4'-P energy: -98.610 bonds (distance) P-C4' energy: -119.070 flat angles C4'-P-C4' energy: -118.004 flat angles P-C4'-P energy: -76.034 tors. eta vs tors. theta energy: -156.096 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1888.510701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.510701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.979174 (E_RNA) where: Base-Base interactions energy: -1353.059 where: short stacking energy: -558.905 Base-Backbone interact. energy: -2.755 local terms energy: -538.164862 where: bonds (distance) C4'-P energy: -113.562 bonds (distance) P-C4' energy: -109.786 flat angles C4'-P-C4' energy: -107.721 flat angles P-C4'-P energy: -70.676 tors. eta vs tors. theta energy: -136.420 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1726.463366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.463366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.776467 (E_RNA) where: Base-Base interactions energy: -1234.847 where: short stacking energy: -542.594 Base-Backbone interact. energy: -1.523 local terms energy: -496.407075 where: bonds (distance) C4'-P energy: -80.586 bonds (distance) P-C4' energy: -92.129 flat angles C4'-P-C4' energy: -107.900 flat angles P-C4'-P energy: -73.578 tors. eta vs tors. theta energy: -142.213 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: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1742.038279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.038279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.471611 (E_RNA) where: Base-Base interactions energy: -1258.404 where: short stacking energy: -537.532 Base-Backbone interact. energy: 1.165 local terms energy: -489.232786 where: bonds (distance) C4'-P energy: -90.208 bonds (distance) P-C4' energy: -92.751 flat angles C4'-P-C4' energy: -117.427 flat angles P-C4'-P energy: -59.326 tors. eta vs tors. theta energy: -129.521 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1725.317287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.317287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.378304 (E_RNA) where: Base-Base interactions energy: -1273.520 where: short stacking energy: -515.461 Base-Backbone interact. energy: 0.206 local terms energy: -456.063505 where: bonds (distance) C4'-P energy: -82.918 bonds (distance) P-C4' energy: -82.862 flat angles C4'-P-C4' energy: -101.082 flat angles P-C4'-P energy: -65.096 tors. eta vs tors. theta energy: -124.104 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1595.326571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.326571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.953888 (E_RNA) where: Base-Base interactions energy: -1167.506 where: short stacking energy: -494.040 Base-Backbone interact. energy: -0.640 local terms energy: -439.807080 where: bonds (distance) C4'-P energy: -70.863 bonds (distance) P-C4' energy: -85.397 flat angles C4'-P-C4' energy: -103.855 flat angles P-C4'-P energy: -66.726 tors. eta vs tors. theta energy: -112.965 Dist. restrs. and SS energy: 12.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1506.892794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.892794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.316252 (E_RNA) where: Base-Base interactions energy: -1083.302 where: short stacking energy: -446.874 Base-Backbone interact. energy: -3.013 local terms energy: -425.001019 where: bonds (distance) C4'-P energy: -95.268 bonds (distance) P-C4' energy: -93.517 flat angles C4'-P-C4' energy: -95.502 flat angles P-C4'-P energy: -53.212 tors. eta vs tors. theta energy: -87.502 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: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2212.562042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.562042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.939769 (E_RNA) where: Base-Base interactions energy: -1576.786 where: short stacking energy: -645.759 Base-Backbone interact. energy: -3.599 local terms energy: -634.555539 where: bonds (distance) C4'-P energy: -117.960 bonds (distance) P-C4' energy: -110.471 flat angles C4'-P-C4' energy: -126.317 flat angles P-C4'-P energy: -94.666 tors. eta vs tors. theta energy: -185.141 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2134.077455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.077455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.341275 (E_RNA) where: Base-Base interactions energy: -1525.448 where: short stacking energy: -630.357 Base-Backbone interact. energy: -2.078 local terms energy: -609.815137 where: bonds (distance) C4'-P energy: -110.186 bonds (distance) P-C4' energy: -116.117 flat angles C4'-P-C4' energy: -123.064 flat angles P-C4'-P energy: -89.004 tors. eta vs tors. theta energy: -171.444 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2100.513458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.513458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.299515 (E_RNA) where: Base-Base interactions energy: -1494.335 where: short stacking energy: -608.430 Base-Backbone interact. energy: -3.272 local terms energy: -604.692652 where: bonds (distance) C4'-P energy: -111.781 bonds (distance) P-C4' energy: -110.526 flat angles C4'-P-C4' energy: -128.466 flat angles P-C4'-P energy: -90.934 tors. eta vs tors. theta energy: -162.986 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: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1977.112780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.112780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.527816 (E_RNA) where: Base-Base interactions energy: -1409.968 where: short stacking energy: -599.371 Base-Backbone interact. energy: 3.688 local terms energy: -578.247962 where: bonds (distance) C4'-P energy: -102.580 bonds (distance) P-C4' energy: -109.525 flat angles C4'-P-C4' energy: -130.723 flat angles P-C4'-P energy: -81.821 tors. eta vs tors. theta energy: -153.599 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1900.630085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.630085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.603036 (E_RNA) where: Base-Base interactions energy: -1347.880 where: short stacking energy: -571.107 Base-Backbone interact. energy: -1.502 local terms energy: -557.221350 where: bonds (distance) C4'-P energy: -105.958 bonds (distance) P-C4' energy: -109.085 flat angles C4'-P-C4' energy: -115.560 flat angles P-C4'-P energy: -75.785 tors. eta vs tors. theta energy: -150.833 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1769.827677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.827677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.858947 (E_RNA) where: Base-Base interactions energy: -1253.297 where: short stacking energy: -506.631 Base-Backbone interact. energy: -2.533 local terms energy: -523.028122 where: bonds (distance) C4'-P energy: -108.878 bonds (distance) P-C4' energy: -93.139 flat angles C4'-P-C4' energy: -119.455 flat angles P-C4'-P energy: -69.447 tors. eta vs tors. theta energy: -132.108 Dist. restrs. and SS energy: 9.031 (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: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1700.711231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.711231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.636153 (E_RNA) where: Base-Base interactions energy: -1215.415 where: short stacking energy: -525.915 Base-Backbone interact. energy: -2.954 local terms energy: -495.267151 where: bonds (distance) C4'-P energy: -101.121 bonds (distance) P-C4' energy: -87.137 flat angles C4'-P-C4' energy: -102.709 flat angles P-C4'-P energy: -70.613 tors. eta vs tors. theta energy: -133.688 Dist. restrs. and SS energy: 12.925 (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: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1695.460270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.460270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.812590 (E_RNA) where: Base-Base interactions energy: -1191.715 where: short stacking energy: -503.861 Base-Backbone interact. energy: 1.926 local terms energy: -515.023317 where: bonds (distance) C4'-P energy: -84.151 bonds (distance) P-C4' energy: -98.274 flat angles C4'-P-C4' energy: -118.999 flat angles P-C4'-P energy: -86.691 tors. eta vs tors. theta energy: -126.909 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1602.065776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.065776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.348772 (E_RNA) where: Base-Base interactions energy: -1166.976 where: short stacking energy: -464.051 Base-Backbone interact. energy: 1.348 local terms energy: -441.720395 where: bonds (distance) C4'-P energy: -88.899 bonds (distance) P-C4' energy: -94.725 flat angles C4'-P-C4' energy: -96.688 flat angles P-C4'-P energy: -56.476 tors. eta vs tors. theta energy: -104.932 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1519.655663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.655663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.398589 (E_RNA) where: Base-Base interactions energy: -1091.560 where: short stacking energy: -430.711 Base-Backbone interact. energy: -0.194 local terms energy: -433.644731 where: bonds (distance) C4'-P energy: -75.528 bonds (distance) P-C4' energy: -92.791 flat angles C4'-P-C4' energy: -108.201 flat angles P-C4'-P energy: -53.270 tors. eta vs tors. theta energy: -103.855 Dist. restrs. and SS energy: 5.743 (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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2182.511379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.511379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.843403 (E_RNA) where: Base-Base interactions energy: -1573.906 where: short stacking energy: -662.651 Base-Backbone interact. energy: 1.254 local terms energy: -612.191252 where: bonds (distance) C4'-P energy: -93.355 bonds (distance) P-C4' energy: -125.217 flat angles C4'-P-C4' energy: -129.326 flat angles P-C4'-P energy: -90.289 tors. eta vs tors. theta energy: -174.004 Dist. restrs. and SS energy: 2.332 (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: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2115.556990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.556990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.239024 (E_RNA) where: Base-Base interactions energy: -1515.961 where: short stacking energy: -622.602 Base-Backbone interact. energy: -0.985 local terms energy: -601.292511 where: bonds (distance) C4'-P energy: -120.566 bonds (distance) P-C4' energy: -112.157 flat angles C4'-P-C4' energy: -125.408 flat angles P-C4'-P energy: -74.890 tors. eta vs tors. theta energy: -168.271 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2071.692864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.692864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.109506 (E_RNA) where: Base-Base interactions energy: -1502.667 where: short stacking energy: -622.253 Base-Backbone interact. energy: 0.278 local terms energy: -572.720885 where: bonds (distance) C4'-P energy: -103.793 bonds (distance) P-C4' energy: -115.375 flat angles C4'-P-C4' energy: -108.170 flat angles P-C4'-P energy: -80.938 tors. eta vs tors. theta energy: -164.445 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1977.807267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.807267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.060295 (E_RNA) where: Base-Base interactions energy: -1430.605 where: short stacking energy: -591.390 Base-Backbone interact. energy: -0.235 local terms energy: -554.220834 where: bonds (distance) C4'-P energy: -95.975 bonds (distance) P-C4' energy: -100.896 flat angles C4'-P-C4' energy: -115.170 flat angles P-C4'-P energy: -84.007 tors. eta vs tors. theta energy: -158.173 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1909.258217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.258217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.088045 (E_RNA) where: Base-Base interactions energy: -1369.012 where: short stacking energy: -572.895 Base-Backbone interact. energy: 0.484 local terms energy: -547.559880 where: bonds (distance) C4'-P energy: -84.608 bonds (distance) P-C4' energy: -117.716 flat angles C4'-P-C4' energy: -118.033 flat angles P-C4'-P energy: -67.071 tors. eta vs tors. theta energy: -160.132 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1776.073292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.073292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.618313 (E_RNA) where: Base-Base interactions energy: -1266.290 where: short stacking energy: -520.210 Base-Backbone interact. energy: 1.115 local terms energy: -516.443587 where: bonds (distance) C4'-P energy: -89.502 bonds (distance) P-C4' energy: -104.952 flat angles C4'-P-C4' energy: -113.848 flat angles P-C4'-P energy: -67.287 tors. eta vs tors. theta energy: -140.855 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1743.063279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.063279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.149568 (E_RNA) where: Base-Base interactions energy: -1251.394 where: short stacking energy: -533.350 Base-Backbone interact. energy: -2.514 local terms energy: -496.241862 where: bonds (distance) C4'-P energy: -99.771 bonds (distance) P-C4' energy: -92.552 flat angles C4'-P-C4' energy: -115.842 flat angles P-C4'-P energy: -61.616 tors. eta vs tors. theta energy: -126.460 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: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1651.488737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.488737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.902766 (E_RNA) where: Base-Base interactions energy: -1214.504 where: short stacking energy: -514.833 Base-Backbone interact. energy: 1.282 local terms energy: -447.680175 where: bonds (distance) C4'-P energy: -79.676 bonds (distance) P-C4' energy: -80.020 flat angles C4'-P-C4' energy: -95.748 flat angles P-C4'-P energy: -63.439 tors. eta vs tors. theta energy: -128.796 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: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1639.078419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.078419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.616480 (E_RNA) where: Base-Base interactions energy: -1203.587 where: short stacking energy: -475.619 Base-Backbone interact. energy: 5.937 local terms energy: -445.966272 where: bonds (distance) C4'-P energy: -84.011 bonds (distance) P-C4' energy: -78.679 flat angles C4'-P-C4' energy: -93.409 flat angles P-C4'-P energy: -63.933 tors. eta vs tors. theta energy: -125.935 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1516.040367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.040367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.843570 (E_RNA) where: Base-Base interactions energy: -1065.719 where: short stacking energy: -431.083 Base-Backbone interact. energy: -2.450 local terms energy: -450.674605 where: bonds (distance) C4'-P energy: -67.325 bonds (distance) P-C4' energy: -106.506 flat angles C4'-P-C4' energy: -106.144 flat angles P-C4'-P energy: -72.054 tors. eta vs tors. theta energy: -98.646 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2203.712461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.712461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.953037 (E_RNA) where: Base-Base interactions energy: -1578.188 where: short stacking energy: -670.206 Base-Backbone interact. energy: -1.225 local terms energy: -626.539145 where: bonds (distance) C4'-P energy: -105.090 bonds (distance) P-C4' energy: -111.478 flat angles C4'-P-C4' energy: -138.136 flat angles P-C4'-P energy: -87.210 tors. eta vs tors. theta energy: -184.625 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2116.741200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.741200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.469759 (E_RNA) where: Base-Base interactions energy: -1528.380 where: short stacking energy: -624.027 Base-Backbone interact. energy: -1.669 local terms energy: -589.421338 where: bonds (distance) C4'-P energy: -89.848 bonds (distance) P-C4' energy: -121.082 flat angles C4'-P-C4' energy: -123.582 flat angles P-C4'-P energy: -76.924 tors. eta vs tors. theta energy: -177.985 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2066.991464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.991464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.257337 (E_RNA) where: Base-Base interactions energy: -1498.147 where: short stacking energy: -598.743 Base-Backbone interact. energy: 0.156 local terms energy: -572.266174 where: bonds (distance) C4'-P energy: -104.524 bonds (distance) P-C4' energy: -102.509 flat angles C4'-P-C4' energy: -123.061 flat angles P-C4'-P energy: -78.890 tors. eta vs tors. theta energy: -163.282 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1937.537769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.537769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.146697 (E_RNA) where: Base-Base interactions energy: -1387.491 where: short stacking energy: -582.192 Base-Backbone interact. energy: 0.580 local terms energy: -558.235951 where: bonds (distance) C4'-P energy: -103.574 bonds (distance) P-C4' energy: -97.171 flat angles C4'-P-C4' energy: -115.902 flat angles P-C4'-P energy: -83.872 tors. eta vs tors. theta energy: -157.717 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: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1918.814025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.814025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.570767 (E_RNA) where: Base-Base interactions energy: -1381.560 where: short stacking energy: -592.626 Base-Backbone interact. energy: 1.813 local terms energy: -543.823851 where: bonds (distance) C4'-P energy: -97.260 bonds (distance) P-C4' energy: -113.296 flat angles C4'-P-C4' energy: -109.955 flat angles P-C4'-P energy: -69.196 tors. eta vs tors. theta energy: -154.117 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1818.353706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.353706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.559940 (E_RNA) where: Base-Base interactions energy: -1290.551 where: short stacking energy: -528.994 Base-Backbone interact. energy: -0.980 local terms energy: -535.029608 where: bonds (distance) C4'-P energy: -101.067 bonds (distance) P-C4' energy: -102.705 flat angles C4'-P-C4' energy: -121.364 flat angles P-C4'-P energy: -67.425 tors. eta vs tors. theta energy: -142.469 Dist. restrs. and SS energy: 8.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1741.480169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.480169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.266376 (E_RNA) where: Base-Base interactions energy: -1255.149 where: short stacking energy: -527.597 Base-Backbone interact. energy: -0.872 local terms energy: -495.245301 where: bonds (distance) C4'-P energy: -99.620 bonds (distance) P-C4' energy: -91.948 flat angles C4'-P-C4' energy: -108.425 flat angles P-C4'-P energy: -57.088 tors. eta vs tors. theta energy: -138.165 Dist. restrs. and SS energy: 9.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1691.535713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.535713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.037106 (E_RNA) where: Base-Base interactions energy: -1223.466 where: short stacking energy: -502.482 Base-Backbone interact. energy: 1.492 local terms energy: -475.063479 where: bonds (distance) C4'-P energy: -93.096 bonds (distance) P-C4' energy: -98.506 flat angles C4'-P-C4' energy: -88.918 flat angles P-C4'-P energy: -73.622 tors. eta vs tors. theta energy: -120.922 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1580.831552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.831552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.274275 (E_RNA) where: Base-Base interactions energy: -1168.367 where: short stacking energy: -462.233 Base-Backbone interact. energy: -2.330 local terms energy: -422.576733 where: bonds (distance) C4'-P energy: -77.242 bonds (distance) P-C4' energy: -86.953 flat angles C4'-P-C4' energy: -103.117 flat angles P-C4'-P energy: -53.368 tors. eta vs tors. theta energy: -101.896 Dist. restrs. and SS energy: 12.443 (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: 169 Temperature: 1.350000 Total energy: -1506.038033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.038033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.334050 (E_RNA) where: Base-Base interactions energy: -1095.031 where: short stacking energy: -463.900 Base-Backbone interact. energy: -1.801 local terms energy: -416.502000 where: bonds (distance) C4'-P energy: -88.333 bonds (distance) P-C4' energy: -85.585 flat angles C4'-P-C4' energy: -115.093 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -94.588 Dist. restrs. and SS energy: 7.296 (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: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2221.648258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.648258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.246375 (E_RNA) where: Base-Base interactions energy: -1587.323 where: short stacking energy: -678.895 Base-Backbone interact. energy: -1.276 local terms energy: -634.647006 where: bonds (distance) C4'-P energy: -112.516 bonds (distance) P-C4' energy: -111.669 flat angles C4'-P-C4' energy: -133.614 flat angles P-C4'-P energy: -97.079 tors. eta vs tors. theta energy: -179.769 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2130.433672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.433672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.948411 (E_RNA) where: Base-Base interactions energy: -1527.654 where: short stacking energy: -627.115 Base-Backbone interact. energy: -0.981 local terms energy: -603.313757 where: bonds (distance) C4'-P energy: -113.673 bonds (distance) P-C4' energy: -105.321 flat angles C4'-P-C4' energy: -120.410 flat angles P-C4'-P energy: -89.858 tors. eta vs tors. theta energy: -174.052 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2112.267818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.267818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.592306 (E_RNA) where: Base-Base interactions energy: -1526.452 where: short stacking energy: -602.065 Base-Backbone interact. energy: -2.306 local terms energy: -585.834172 where: bonds (distance) C4'-P energy: -111.646 bonds (distance) P-C4' energy: -93.517 flat angles C4'-P-C4' energy: -128.879 flat angles P-C4'-P energy: -85.812 tors. eta vs tors. theta energy: -165.981 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1963.130549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.130549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.036522 (E_RNA) where: Base-Base interactions energy: -1393.387 where: short stacking energy: -579.720 Base-Backbone interact. energy: -0.298 local terms energy: -573.352172 where: bonds (distance) C4'-P energy: -107.698 bonds (distance) P-C4' energy: -102.987 flat angles C4'-P-C4' energy: -117.357 flat angles P-C4'-P energy: -88.544 tors. eta vs tors. theta energy: -156.767 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1941.361273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.361273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.358932 (E_RNA) where: Base-Base interactions energy: -1393.551 where: short stacking energy: -597.341 Base-Backbone interact. energy: 4.113 local terms energy: -556.920610 where: bonds (distance) C4'-P energy: -104.260 bonds (distance) P-C4' energy: -101.340 flat angles C4'-P-C4' energy: -122.963 flat angles P-C4'-P energy: -65.174 tors. eta vs tors. theta energy: -163.184 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1776.798967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.798967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.995409 (E_RNA) where: Base-Base interactions energy: -1274.836 where: short stacking energy: -514.324 Base-Backbone interact. energy: 0.563 local terms energy: -507.722672 where: bonds (distance) C4'-P energy: -90.237 bonds (distance) P-C4' energy: -95.295 flat angles C4'-P-C4' energy: -118.916 flat angles P-C4'-P energy: -66.742 tors. eta vs tors. theta energy: -136.532 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1719.368665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.368665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.369315 (E_RNA) where: Base-Base interactions energy: -1237.783 where: short stacking energy: -499.505 Base-Backbone interact. energy: -0.364 local terms energy: -489.222237 where: bonds (distance) C4'-P energy: -90.181 bonds (distance) P-C4' energy: -110.880 flat angles C4'-P-C4' energy: -96.900 flat angles P-C4'-P energy: -67.842 tors. eta vs tors. theta energy: -123.420 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1636.425291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.425291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.739260 (E_RNA) where: Base-Base interactions energy: -1179.399 where: short stacking energy: -493.980 Base-Backbone interact. energy: 0.243 local terms energy: -468.583748 where: bonds (distance) C4'-P energy: -87.480 bonds (distance) P-C4' energy: -89.330 flat angles C4'-P-C4' energy: -98.245 flat angles P-C4'-P energy: -74.849 tors. eta vs tors. theta energy: -118.679 Dist. restrs. and SS energy: 11.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1583.382775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.382775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.134433 (E_RNA) where: Base-Base interactions energy: -1148.705 where: short stacking energy: -462.663 Base-Backbone interact. energy: -0.371 local terms energy: -438.057715 where: bonds (distance) C4'-P energy: -79.382 bonds (distance) P-C4' energy: -97.326 flat angles C4'-P-C4' energy: -106.804 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -111.694 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1578.817476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.817476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.392602 (E_RNA) where: Base-Base interactions energy: -1137.291 where: short stacking energy: -478.512 Base-Backbone interact. energy: -0.683 local terms energy: -447.419129 where: bonds (distance) C4'-P energy: -86.111 bonds (distance) P-C4' energy: -80.208 flat angles C4'-P-C4' energy: -94.841 flat angles P-C4'-P energy: -71.344 tors. eta vs tors. theta energy: -114.916 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2183.098798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.098798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.969529 (E_RNA) where: Base-Base interactions energy: -1587.494 where: short stacking energy: -665.395 Base-Backbone interact. energy: -0.450 local terms energy: -598.025539 where: bonds (distance) C4'-P energy: -99.647 bonds (distance) P-C4' energy: -109.515 flat angles C4'-P-C4' energy: -126.472 flat angles P-C4'-P energy: -88.182 tors. eta vs tors. theta energy: -174.209 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2133.155535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.155535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.178414 (E_RNA) where: Base-Base interactions energy: -1543.211 where: short stacking energy: -627.543 Base-Backbone interact. energy: -2.944 local terms energy: -589.023281 where: bonds (distance) C4'-P energy: -106.414 bonds (distance) P-C4' energy: -107.470 flat angles C4'-P-C4' energy: -136.019 flat angles P-C4'-P energy: -79.907 tors. eta vs tors. theta energy: -159.214 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2066.772918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.772918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.851496 (E_RNA) where: Base-Base interactions energy: -1491.679 where: short stacking energy: -616.292 Base-Backbone interact. energy: 0.100 local terms energy: -577.273139 where: bonds (distance) C4'-P energy: -89.567 bonds (distance) P-C4' energy: -102.156 flat angles C4'-P-C4' energy: -129.256 flat angles P-C4'-P energy: -86.364 tors. eta vs tors. theta energy: -169.930 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1940.070317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.070317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.627167 (E_RNA) where: Base-Base interactions energy: -1377.348 where: short stacking energy: -611.230 Base-Backbone interact. energy: -1.635 local terms energy: -564.644173 where: bonds (distance) C4'-P energy: -112.118 bonds (distance) P-C4' energy: -98.608 flat angles C4'-P-C4' energy: -122.477 flat angles P-C4'-P energy: -77.995 tors. eta vs tors. theta energy: -153.447 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1913.710994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.710994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.108611 (E_RNA) where: Base-Base interactions energy: -1375.725 where: short stacking energy: -559.519 Base-Backbone interact. energy: -2.779 local terms energy: -541.604219 where: bonds (distance) C4'-P energy: -95.333 bonds (distance) P-C4' energy: -109.377 flat angles C4'-P-C4' energy: -103.726 flat angles P-C4'-P energy: -86.315 tors. eta vs tors. theta energy: -146.854 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1769.567641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.567641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.190006 (E_RNA) where: Base-Base interactions energy: -1264.043 where: short stacking energy: -514.498 Base-Backbone interact. energy: -1.295 local terms energy: -508.852677 where: bonds (distance) C4'-P energy: -98.294 bonds (distance) P-C4' energy: -98.556 flat angles C4'-P-C4' energy: -113.403 flat angles P-C4'-P energy: -71.604 tors. eta vs tors. theta energy: -126.995 Dist. restrs. and SS energy: 4.622 (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: 171 Temperature: 1.200000 Total energy: -1711.543214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.543214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.663468 (E_RNA) where: Base-Base interactions energy: -1243.863 where: short stacking energy: -509.890 Base-Backbone interact. energy: 1.090 local terms energy: -476.891263 where: bonds (distance) C4'-P energy: -91.740 bonds (distance) P-C4' energy: -91.703 flat angles C4'-P-C4' energy: -110.776 flat angles P-C4'-P energy: -53.621 tors. eta vs tors. theta energy: -129.051 Dist. restrs. and SS energy: 8.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1652.162105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.162105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.980815 (E_RNA) where: Base-Base interactions energy: -1186.573 where: short stacking energy: -467.814 Base-Backbone interact. energy: -0.424 local terms energy: -472.983639 where: bonds (distance) C4'-P energy: -87.547 bonds (distance) P-C4' energy: -99.542 flat angles C4'-P-C4' energy: -106.760 flat angles P-C4'-P energy: -60.125 tors. eta vs tors. theta energy: -119.009 Dist. restrs. and SS energy: 7.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1533.998539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.998539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.587308 (E_RNA) where: Base-Base interactions energy: -1117.941 where: short stacking energy: -475.748 Base-Backbone interact. energy: -1.119 local terms energy: -422.527539 where: bonds (distance) C4'-P energy: -57.851 bonds (distance) P-C4' energy: -89.804 flat angles C4'-P-C4' energy: -97.577 flat angles P-C4'-P energy: -54.848 tors. eta vs tors. theta energy: -122.446 Dist. restrs. and SS energy: 7.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1546.406289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.406289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.563002 (E_RNA) where: Base-Base interactions energy: -1129.101 where: short stacking energy: -468.691 Base-Backbone interact. energy: -3.303 local terms energy: -426.158672 where: bonds (distance) C4'-P energy: -89.818 bonds (distance) P-C4' energy: -91.003 flat angles C4'-P-C4' energy: -87.153 flat angles P-C4'-P energy: -45.628 tors. eta vs tors. theta energy: -112.557 Dist. restrs. and SS energy: 12.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2178.963729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.963729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.324855 (E_RNA) where: Base-Base interactions energy: -1576.108 where: short stacking energy: -649.164 Base-Backbone interact. energy: -1.468 local terms energy: -604.748626 where: bonds (distance) C4'-P energy: -104.786 bonds (distance) P-C4' energy: -115.037 flat angles C4'-P-C4' energy: -127.292 flat angles P-C4'-P energy: -81.756 tors. eta vs tors. theta energy: -175.878 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: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2092.979899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.979899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.719572 (E_RNA) where: Base-Base interactions energy: -1492.788 where: short stacking energy: -616.399 Base-Backbone interact. energy: 0.688 local terms energy: -603.619615 where: bonds (distance) C4'-P energy: -110.666 bonds (distance) P-C4' energy: -115.685 flat angles C4'-P-C4' energy: -122.556 flat angles P-C4'-P energy: -86.876 tors. eta vs tors. theta energy: -167.836 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: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2088.013879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.013879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.751817 (E_RNA) where: Base-Base interactions energy: -1501.115 where: short stacking energy: -633.362 Base-Backbone interact. energy: -4.035 local terms energy: -584.601738 where: bonds (distance) C4'-P energy: -112.604 bonds (distance) P-C4' energy: -100.093 flat angles C4'-P-C4' energy: -125.035 flat angles P-C4'-P energy: -75.747 tors. eta vs tors. theta energy: -171.122 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1995.794169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.794169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.192831 (E_RNA) where: Base-Base interactions energy: -1454.435 where: short stacking energy: -613.058 Base-Backbone interact. energy: -2.260 local terms energy: -543.498225 where: bonds (distance) C4'-P energy: -90.890 bonds (distance) P-C4' energy: -96.178 flat angles C4'-P-C4' energy: -120.513 flat angles P-C4'-P energy: -73.974 tors. eta vs tors. theta energy: -161.943 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1892.180949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.180949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.913327 (E_RNA) where: Base-Base interactions energy: -1339.413 where: short stacking energy: -555.691 Base-Backbone interact. energy: 3.495 local terms energy: -562.995666 where: bonds (distance) C4'-P energy: -105.716 bonds (distance) P-C4' energy: -108.985 flat angles C4'-P-C4' energy: -123.387 flat angles P-C4'-P energy: -76.632 tors. eta vs tors. theta energy: -148.276 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1837.309304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.309304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.850200 (E_RNA) where: Base-Base interactions energy: -1331.191 where: short stacking energy: -550.242 Base-Backbone interact. energy: -0.688 local terms energy: -513.971490 where: bonds (distance) C4'-P energy: -86.948 bonds (distance) P-C4' energy: -103.523 flat angles C4'-P-C4' energy: -108.617 flat angles P-C4'-P energy: -72.562 tors. eta vs tors. theta energy: -142.322 Dist. restrs. and SS energy: 8.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1713.930123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.930123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.735116 (E_RNA) where: Base-Base interactions energy: -1217.645 where: short stacking energy: -513.992 Base-Backbone interact. energy: -0.807 local terms energy: -503.283431 where: bonds (distance) C4'-P energy: -85.655 bonds (distance) P-C4' energy: -101.252 flat angles C4'-P-C4' energy: -108.971 flat angles P-C4'-P energy: -73.939 tors. eta vs tors. theta energy: -133.466 Dist. restrs. and SS energy: 7.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1679.535139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.535139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.677000 (E_RNA) where: Base-Base interactions energy: -1192.628 where: short stacking energy: -519.003 Base-Backbone interact. energy: -2.691 local terms energy: -493.358299 where: bonds (distance) C4'-P energy: -81.989 bonds (distance) P-C4' energy: -90.631 flat angles C4'-P-C4' energy: -108.224 flat angles P-C4'-P energy: -77.371 tors. eta vs tors. theta energy: -135.143 Dist. restrs. and SS energy: 9.142 (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: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1540.542965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.542965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.942501 (E_RNA) where: Base-Base interactions energy: -1096.104 where: short stacking energy: -457.503 Base-Backbone interact. energy: -1.794 local terms energy: -449.044442 where: bonds (distance) C4'-P energy: -84.268 bonds (distance) P-C4' energy: -86.377 flat angles C4'-P-C4' energy: -102.611 flat angles P-C4'-P energy: -60.312 tors. eta vs tors. theta energy: -115.476 Dist. restrs. and SS energy: 6.400 (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: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1525.260307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.260307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.002378 (E_RNA) where: Base-Base interactions energy: -1094.135 where: short stacking energy: -431.707 Base-Backbone interact. energy: 2.685 local terms energy: -445.552435 where: bonds (distance) C4'-P energy: -84.069 bonds (distance) P-C4' energy: -90.991 flat angles C4'-P-C4' energy: -105.214 flat angles P-C4'-P energy: -55.568 tors. eta vs tors. theta energy: -109.710 Dist. restrs. and SS energy: 11.742 (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: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2186.519621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.519621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.888255 (E_RNA) where: Base-Base interactions energy: -1571.902 where: short stacking energy: -652.519 Base-Backbone interact. energy: 0.252 local terms energy: -617.238360 where: bonds (distance) C4'-P energy: -118.306 bonds (distance) P-C4' energy: -109.865 flat angles C4'-P-C4' energy: -130.789 flat angles P-C4'-P energy: -88.523 tors. eta vs tors. theta energy: -169.755 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2123.305411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.305411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.899808 (E_RNA) where: Base-Base interactions energy: -1527.679 where: short stacking energy: -623.598 Base-Backbone interact. energy: -3.627 local terms energy: -596.593953 where: bonds (distance) C4'-P energy: -111.258 bonds (distance) P-C4' energy: -113.811 flat angles C4'-P-C4' energy: -120.563 flat angles P-C4'-P energy: -85.024 tors. eta vs tors. theta energy: -165.937 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2040.086839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.086839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.103194 (E_RNA) where: Base-Base interactions energy: -1443.582 where: short stacking energy: -619.862 Base-Backbone interact. energy: -2.310 local terms energy: -597.211171 where: bonds (distance) C4'-P energy: -103.442 bonds (distance) P-C4' energy: -107.522 flat angles C4'-P-C4' energy: -127.616 flat angles P-C4'-P energy: -88.185 tors. eta vs tors. theta energy: -170.447 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2027.614297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.614297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.966570 (E_RNA) where: Base-Base interactions energy: -1456.323 where: short stacking energy: -618.608 Base-Backbone interact. energy: 0.754 local terms energy: -582.398124 where: bonds (distance) C4'-P energy: -92.729 bonds (distance) P-C4' energy: -107.801 flat angles C4'-P-C4' energy: -122.513 flat angles P-C4'-P energy: -85.640 tors. eta vs tors. theta energy: -173.715 Dist. restrs. and SS energy: 10.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1934.139144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.139144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.540052 (E_RNA) where: Base-Base interactions energy: -1391.771 where: short stacking energy: -589.933 Base-Backbone interact. energy: 0.652 local terms energy: -547.420656 where: bonds (distance) C4'-P energy: -89.146 bonds (distance) P-C4' energy: -108.385 flat angles C4'-P-C4' energy: -121.283 flat angles P-C4'-P energy: -72.428 tors. eta vs tors. theta energy: -156.180 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: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1805.145345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.145345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.986786 (E_RNA) where: Base-Base interactions energy: -1315.494 where: short stacking energy: -516.584 Base-Backbone interact. energy: -2.290 local terms energy: -493.202027 where: bonds (distance) C4'-P energy: -94.218 bonds (distance) P-C4' energy: -100.128 flat angles C4'-P-C4' energy: -104.753 flat angles P-C4'-P energy: -74.748 tors. eta vs tors. theta energy: -119.355 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: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1735.663200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.663200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.351881 (E_RNA) where: Base-Base interactions energy: -1252.736 where: short stacking energy: -529.077 Base-Backbone interact. energy: -1.956 local terms energy: -491.659240 where: bonds (distance) C4'-P energy: -83.895 bonds (distance) P-C4' energy: -90.865 flat angles C4'-P-C4' energy: -111.376 flat angles P-C4'-P energy: -75.253 tors. eta vs tors. theta energy: -130.270 Dist. restrs. and SS energy: 10.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1664.978631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.978631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.393080 (E_RNA) where: Base-Base interactions energy: -1199.495 where: short stacking energy: -496.515 Base-Backbone interact. energy: -3.531 local terms energy: -468.367844 where: bonds (distance) C4'-P energy: -74.556 bonds (distance) P-C4' energy: -85.701 flat angles C4'-P-C4' energy: -95.977 flat angles P-C4'-P energy: -83.875 tors. eta vs tors. theta energy: -128.258 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1580.714398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.714398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.854964 (E_RNA) where: Base-Base interactions energy: -1101.788 where: short stacking energy: -459.567 Base-Backbone interact. energy: -0.878 local terms energy: -485.189133 where: bonds (distance) C4'-P energy: -90.367 bonds (distance) P-C4' energy: -104.288 flat angles C4'-P-C4' energy: -107.163 flat angles P-C4'-P energy: -59.448 tors. eta vs tors. theta energy: -123.924 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1581.316795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.316795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.869698 (E_RNA) where: Base-Base interactions energy: -1157.830 where: short stacking energy: -456.733 Base-Backbone interact. energy: -3.319 local terms energy: -425.720912 where: bonds (distance) C4'-P energy: -73.917 bonds (distance) P-C4' energy: -73.845 flat angles C4'-P-C4' energy: -98.629 flat angles P-C4'-P energy: -64.284 tors. eta vs tors. theta energy: -115.047 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2207.162492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.162492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.258544 (E_RNA) where: Base-Base interactions energy: -1582.529 where: short stacking energy: -662.649 Base-Backbone interact. energy: -0.763 local terms energy: -626.966426 where: bonds (distance) C4'-P energy: -104.256 bonds (distance) P-C4' energy: -116.627 flat angles C4'-P-C4' energy: -131.632 flat angles P-C4'-P energy: -93.211 tors. eta vs tors. theta energy: -181.240 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2108.532393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.532393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.847155 (E_RNA) where: Base-Base interactions energy: -1516.417 where: short stacking energy: -627.944 Base-Backbone interact. energy: -2.868 local terms energy: -592.561353 where: bonds (distance) C4'-P energy: -100.648 bonds (distance) P-C4' energy: -103.131 flat angles C4'-P-C4' energy: -131.444 flat angles P-C4'-P energy: -85.418 tors. eta vs tors. theta energy: -171.921 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2051.509077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.509077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.150476 (E_RNA) where: Base-Base interactions energy: -1479.636 where: short stacking energy: -617.233 Base-Backbone interact. energy: -1.288 local terms energy: -576.225641 where: bonds (distance) C4'-P energy: -102.291 bonds (distance) P-C4' energy: -114.560 flat angles C4'-P-C4' energy: -119.870 flat angles P-C4'-P energy: -72.879 tors. eta vs tors. theta energy: -166.626 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1979.240861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.240861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.208167 (E_RNA) where: Base-Base interactions energy: -1427.699 where: short stacking energy: -595.680 Base-Backbone interact. energy: -1.072 local terms energy: -552.436467 where: bonds (distance) C4'-P energy: -85.648 bonds (distance) P-C4' energy: -109.946 flat angles C4'-P-C4' energy: -116.789 flat angles P-C4'-P energy: -78.956 tors. eta vs tors. theta energy: -161.097 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1920.705396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.705396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.892435 (E_RNA) where: Base-Base interactions energy: -1379.107 where: short stacking energy: -565.629 Base-Backbone interact. energy: -1.627 local terms energy: -549.157908 where: bonds (distance) C4'-P energy: -101.838 bonds (distance) P-C4' energy: -109.482 flat angles C4'-P-C4' energy: -118.686 flat angles P-C4'-P energy: -70.422 tors. eta vs tors. theta energy: -148.730 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: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1823.934852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.934852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.111865 (E_RNA) where: Base-Base interactions energy: -1329.510 where: short stacking energy: -525.329 Base-Backbone interact. energy: -0.984 local terms energy: -503.617068 where: bonds (distance) C4'-P energy: -100.729 bonds (distance) P-C4' energy: -98.857 flat angles C4'-P-C4' energy: -101.762 flat angles P-C4'-P energy: -72.766 tors. eta vs tors. theta energy: -129.503 Dist. restrs. and SS energy: 10.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1719.297928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.297928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.269022 (E_RNA) where: Base-Base interactions energy: -1242.659 where: short stacking energy: -507.315 Base-Backbone interact. energy: 1.471 local terms energy: -483.081805 where: bonds (distance) C4'-P energy: -89.727 bonds (distance) P-C4' energy: -101.172 flat angles C4'-P-C4' energy: -106.527 flat angles P-C4'-P energy: -69.757 tors. eta vs tors. theta energy: -115.899 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1681.750226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.750226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.189086 (E_RNA) where: Base-Base interactions energy: -1187.058 where: short stacking energy: -491.631 Base-Backbone interact. energy: -0.487 local terms energy: -501.644069 where: bonds (distance) C4'-P energy: -89.325 bonds (distance) P-C4' energy: -109.365 flat angles C4'-P-C4' energy: -118.533 flat angles P-C4'-P energy: -51.078 tors. eta vs tors. theta energy: -133.343 Dist. restrs. and SS energy: 7.439 (S_DIST_RNA) chem. 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: -1565.318449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.318449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.065950 (E_RNA) where: Base-Base interactions energy: -1115.441 where: short stacking energy: -461.945 Base-Backbone interact. energy: -0.861 local terms energy: -458.763918 where: bonds (distance) C4'-P energy: -86.001 bonds (distance) P-C4' energy: -93.277 flat angles C4'-P-C4' energy: -105.111 flat angles P-C4'-P energy: -64.771 tors. eta vs tors. theta energy: -109.604 Dist. restrs. and SS energy: 9.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1531.921075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.921075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.985826 (E_RNA) where: Base-Base interactions energy: -1065.359 where: short stacking energy: -445.762 Base-Backbone interact. energy: -4.306 local terms energy: -473.321554 where: bonds (distance) C4'-P energy: -96.838 bonds (distance) P-C4' energy: -93.389 flat angles C4'-P-C4' energy: -118.983 flat angles P-C4'-P energy: -53.514 tors. eta vs tors. theta energy: -110.598 Dist. restrs. and SS energy: 11.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2211.001548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.001548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.592570 (E_RNA) where: Base-Base interactions energy: -1586.313 where: short stacking energy: -664.226 Base-Backbone interact. energy: -1.500 local terms energy: -625.779186 where: bonds (distance) C4'-P energy: -115.289 bonds (distance) P-C4' energy: -121.425 flat angles C4'-P-C4' energy: -122.074 flat angles P-C4'-P energy: -95.574 tors. eta vs tors. theta energy: -171.417 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2116.155248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.155248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.808061 (E_RNA) where: Base-Base interactions energy: -1529.079 where: short stacking energy: -625.730 Base-Backbone interact. energy: -0.741 local terms energy: -587.988071 where: bonds (distance) C4'-P energy: -108.812 bonds (distance) P-C4' energy: -101.863 flat angles C4'-P-C4' energy: -123.076 flat angles P-C4'-P energy: -87.831 tors. eta vs tors. theta energy: -166.406 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: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2048.871075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.871075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.325474 (E_RNA) where: Base-Base interactions energy: -1474.612 where: short stacking energy: -606.020 Base-Backbone interact. energy: -0.547 local terms energy: -578.166789 where: bonds (distance) C4'-P energy: -108.595 bonds (distance) P-C4' energy: -96.047 flat angles C4'-P-C4' energy: -126.456 flat angles P-C4'-P energy: -91.349 tors. eta vs tors. theta energy: -155.720 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1992.391802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.391802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.565498 (E_RNA) where: Base-Base interactions energy: -1430.605 where: short stacking energy: -588.424 Base-Backbone interact. energy: 3.044 local terms energy: -568.004601 where: bonds (distance) C4'-P energy: -89.295 bonds (distance) P-C4' energy: -116.518 flat angles C4'-P-C4' energy: -117.346 flat angles P-C4'-P energy: -83.257 tors. eta vs tors. theta energy: -161.589 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1903.853614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.853614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.836850 (E_RNA) where: Base-Base interactions energy: -1373.067 where: short stacking energy: -572.261 Base-Backbone interact. energy: -1.849 local terms energy: -534.921687 where: bonds (distance) C4'-P energy: -101.272 bonds (distance) P-C4' energy: -102.738 flat angles C4'-P-C4' energy: -120.350 flat angles P-C4'-P energy: -70.743 tors. eta vs tors. theta energy: -139.819 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1863.479206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.479206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.828255 (E_RNA) where: Base-Base interactions energy: -1342.839 where: short stacking energy: -538.963 Base-Backbone interact. energy: -1.584 local terms energy: -531.406016 where: bonds (distance) C4'-P energy: -98.323 bonds (distance) P-C4' energy: -103.892 flat angles C4'-P-C4' energy: -117.003 flat angles P-C4'-P energy: -69.884 tors. eta vs tors. theta energy: -142.305 Dist. restrs. and SS energy: 12.349 (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: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1743.783607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.783607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.211176 (E_RNA) where: Base-Base interactions energy: -1256.025 where: short stacking energy: -524.091 Base-Backbone interact. energy: 1.909 local terms energy: -500.095200 where: bonds (distance) C4'-P energy: -86.057 bonds (distance) P-C4' energy: -95.278 flat angles C4'-P-C4' energy: -100.851 flat angles P-C4'-P energy: -70.165 tors. eta vs tors. theta energy: -147.744 Dist. restrs. and SS energy: 10.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1672.391816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.391816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.953630 (E_RNA) where: Base-Base interactions energy: -1213.801 where: short stacking energy: -522.574 Base-Backbone interact. energy: -0.174 local terms energy: -462.978874 where: bonds (distance) C4'-P energy: -85.357 bonds (distance) P-C4' energy: -89.650 flat angles C4'-P-C4' energy: -102.565 flat angles P-C4'-P energy: -48.706 tors. eta vs tors. theta energy: -136.700 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: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1570.471029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.471029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.516065 (E_RNA) where: Base-Base interactions energy: -1126.849 where: short stacking energy: -479.381 Base-Backbone interact. energy: -0.915 local terms energy: -446.751455 where: bonds (distance) C4'-P energy: -87.079 bonds (distance) P-C4' energy: -85.685 flat angles C4'-P-C4' energy: -97.820 flat angles P-C4'-P energy: -63.953 tors. eta vs tors. theta energy: -112.214 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: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1494.016996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.016996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.648029 (E_RNA) where: Base-Base interactions energy: -1064.143 where: short stacking energy: -452.965 Base-Backbone interact. energy: 1.244 local terms energy: -437.749824 where: bonds (distance) C4'-P energy: -82.271 bonds (distance) P-C4' energy: -81.267 flat angles C4'-P-C4' energy: -98.725 flat angles P-C4'-P energy: -62.673 tors. eta vs tors. theta energy: -112.814 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2214.600522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.600522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.081668 (E_RNA) where: Base-Base interactions energy: -1586.021 where: short stacking energy: -680.005 Base-Backbone interact. energy: -1.016 local terms energy: -630.044790 where: bonds (distance) C4'-P energy: -111.609 bonds (distance) P-C4' energy: -103.785 flat angles C4'-P-C4' energy: -134.435 flat angles P-C4'-P energy: -96.942 tors. eta vs tors. theta energy: -183.274 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2116.999671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.999671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.323513 (E_RNA) where: Base-Base interactions energy: -1525.458 where: short stacking energy: -599.783 Base-Backbone interact. energy: -2.481 local terms energy: -592.385026 where: bonds (distance) C4'-P energy: -106.936 bonds (distance) P-C4' energy: -109.044 flat angles C4'-P-C4' energy: -124.749 flat angles P-C4'-P energy: -90.645 tors. eta vs tors. theta energy: -161.011 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2062.638821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.638821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.549373 (E_RNA) where: Base-Base interactions energy: -1468.923 where: short stacking energy: -625.367 Base-Backbone interact. energy: -1.583 local terms energy: -595.042870 where: bonds (distance) C4'-P energy: -109.068 bonds (distance) P-C4' energy: -102.303 flat angles C4'-P-C4' energy: -122.784 flat angles P-C4'-P energy: -95.307 tors. eta vs tors. theta energy: -165.581 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1990.394295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.394295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.963883 (E_RNA) where: Base-Base interactions energy: -1421.595 where: short stacking energy: -557.864 Base-Backbone interact. energy: 3.452 local terms energy: -575.821155 where: bonds (distance) C4'-P energy: -116.443 bonds (distance) P-C4' energy: -110.516 flat angles C4'-P-C4' energy: -114.677 flat angles P-C4'-P energy: -83.934 tors. eta vs tors. theta energy: -150.251 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1890.371055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.371055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.343839 (E_RNA) where: Base-Base interactions energy: -1365.209 where: short stacking energy: -573.367 Base-Backbone interact. energy: -1.186 local terms energy: -530.948710 where: bonds (distance) C4'-P energy: -84.184 bonds (distance) P-C4' energy: -112.491 flat angles C4'-P-C4' energy: -130.081 flat angles P-C4'-P energy: -63.072 tors. eta vs tors. theta energy: -141.121 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: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1862.998090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.998090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.198147 (E_RNA) where: Base-Base interactions energy: -1341.450 where: short stacking energy: -550.697 Base-Backbone interact. energy: -3.800 local terms energy: -528.947590 where: bonds (distance) C4'-P energy: -87.955 bonds (distance) P-C4' energy: -103.025 flat angles C4'-P-C4' energy: -115.940 flat angles P-C4'-P energy: -85.477 tors. eta vs tors. theta energy: -136.550 Dist. restrs. and SS energy: 11.200 (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: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1738.811840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.811840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.666895 (E_RNA) where: Base-Base interactions energy: -1244.502 where: short stacking energy: -496.584 Base-Backbone interact. energy: -1.426 local terms energy: -501.739571 where: bonds (distance) C4'-P energy: -88.611 bonds (distance) P-C4' energy: -107.069 flat angles C4'-P-C4' energy: -115.425 flat angles P-C4'-P energy: -64.915 tors. eta vs tors. theta energy: -125.719 Dist. restrs. and SS energy: 8.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1692.929511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.929511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.548492 (E_RNA) where: Base-Base interactions energy: -1230.019 where: short stacking energy: -508.528 Base-Backbone interact. energy: -1.862 local terms energy: -469.667530 where: bonds (distance) C4'-P energy: -88.446 bonds (distance) P-C4' energy: -105.561 flat angles C4'-P-C4' energy: -113.950 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -116.781 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: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1570.746903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.746903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.069370 (E_RNA) where: Base-Base interactions energy: -1132.968 where: short stacking energy: -483.482 Base-Backbone interact. energy: -1.652 local terms energy: -441.449406 where: bonds (distance) C4'-P energy: -76.023 bonds (distance) P-C4' energy: -87.533 flat angles C4'-P-C4' energy: -99.066 flat angles P-C4'-P energy: -60.352 tors. eta vs tors. theta energy: -118.475 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1487.431107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.431107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.690989 (E_RNA) where: Base-Base interactions energy: -1027.952 where: short stacking energy: -430.836 Base-Backbone interact. energy: -0.658 local terms energy: -475.081597 where: bonds (distance) C4'-P energy: -97.796 bonds (distance) P-C4' energy: -85.564 flat angles C4'-P-C4' energy: -111.436 flat angles P-C4'-P energy: -62.823 tors. eta vs tors. theta energy: -117.462 Dist. restrs. and SS energy: 16.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2176.138099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.138099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.497282 (E_RNA) where: Base-Base interactions energy: -1568.906 where: short stacking energy: -669.290 Base-Backbone interact. energy: -2.821 local terms energy: -606.770699 where: bonds (distance) C4'-P energy: -108.365 bonds (distance) P-C4' energy: -109.900 flat angles C4'-P-C4' energy: -126.477 flat angles P-C4'-P energy: -82.459 tors. eta vs tors. theta energy: -179.569 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: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2135.391492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.391492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.350223 (E_RNA) where: Base-Base interactions energy: -1548.550 where: short stacking energy: -632.920 Base-Backbone interact. energy: -3.325 local terms energy: -586.475753 where: bonds (distance) C4'-P energy: -98.524 bonds (distance) P-C4' energy: -106.925 flat angles C4'-P-C4' energy: -118.912 flat angles P-C4'-P energy: -85.869 tors. eta vs tors. theta energy: -176.245 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2055.422795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.422795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.306854 (E_RNA) where: Base-Base interactions energy: -1461.852 where: short stacking energy: -602.413 Base-Backbone interact. energy: -2.192 local terms energy: -595.263169 where: bonds (distance) C4'-P energy: -97.740 bonds (distance) P-C4' energy: -114.153 flat angles C4'-P-C4' energy: -121.647 flat angles P-C4'-P energy: -88.218 tors. eta vs tors. theta energy: -173.505 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: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2015.400299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.400299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.155486 (E_RNA) where: Base-Base interactions energy: -1479.975 where: short stacking energy: -590.441 Base-Backbone interact. energy: -2.327 local terms energy: -535.854187 where: bonds (distance) C4'-P energy: -100.709 bonds (distance) P-C4' energy: -87.812 flat angles C4'-P-C4' energy: -107.673 flat angles P-C4'-P energy: -83.593 tors. eta vs tors. theta energy: -156.067 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1905.071874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.071874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.613874 (E_RNA) where: Base-Base interactions energy: -1366.559 where: short stacking energy: -580.077 Base-Backbone interact. energy: 0.462 local terms energy: -546.516469 where: bonds (distance) C4'-P energy: -102.561 bonds (distance) P-C4' energy: -115.333 flat angles C4'-P-C4' energy: -111.860 flat angles P-C4'-P energy: -64.819 tors. eta vs tors. theta energy: -151.943 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: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1863.983918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.983918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.787240 (E_RNA) where: Base-Base interactions energy: -1334.350 where: short stacking energy: -555.938 Base-Backbone interact. energy: 0.544 local terms energy: -536.981516 where: bonds (distance) C4'-P energy: -102.694 bonds (distance) P-C4' energy: -102.577 flat angles C4'-P-C4' energy: -94.497 flat angles P-C4'-P energy: -84.184 tors. eta vs tors. theta energy: -153.030 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: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1723.774054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.774054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.835560 (E_RNA) where: Base-Base interactions energy: -1244.550 where: short stacking energy: -512.317 Base-Backbone interact. energy: -1.903 local terms energy: -487.381994 where: bonds (distance) C4'-P energy: -78.686 bonds (distance) P-C4' energy: -99.134 flat angles C4'-P-C4' energy: -112.137 flat angles P-C4'-P energy: -76.561 tors. eta vs tors. theta energy: -120.865 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: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1683.333709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.333709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.944379 (E_RNA) where: Base-Base interactions energy: -1239.650 where: short stacking energy: -506.612 Base-Backbone interact. energy: 0.308 local terms energy: -450.602969 where: bonds (distance) C4'-P energy: -80.892 bonds (distance) P-C4' energy: -92.656 flat angles C4'-P-C4' energy: -94.061 flat angles P-C4'-P energy: -53.056 tors. eta vs tors. theta energy: -129.938 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1548.983748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.983748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.614622 (E_RNA) where: Base-Base interactions energy: -1106.835 where: short stacking energy: -469.451 Base-Backbone interact. energy: -2.544 local terms energy: -452.235124 where: bonds (distance) C4'-P energy: -90.504 bonds (distance) P-C4' energy: -99.093 flat angles C4'-P-C4' energy: -92.610 flat angles P-C4'-P energy: -62.390 tors. eta vs tors. theta energy: -107.638 Dist. restrs. and SS energy: 12.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1515.965205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.965205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.453114 (E_RNA) where: Base-Base interactions energy: -1044.287 where: short stacking energy: -427.413 Base-Backbone interact. energy: -0.760 local terms energy: -479.406491 where: bonds (distance) C4'-P energy: -92.073 bonds (distance) P-C4' energy: -99.668 flat angles C4'-P-C4' energy: -110.892 flat angles P-C4'-P energy: -58.856 tors. eta vs tors. theta energy: -117.917 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: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2196.546916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.546916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.110520 (E_RNA) where: Base-Base interactions energy: -1563.559 where: short stacking energy: -657.818 Base-Backbone interact. energy: -2.516 local terms energy: -633.035390 where: bonds (distance) C4'-P energy: -104.786 bonds (distance) P-C4' energy: -118.275 flat angles C4'-P-C4' energy: -126.728 flat angles P-C4'-P energy: -101.036 tors. eta vs tors. theta energy: -182.211 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2124.662423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.662423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.572159 (E_RNA) where: Base-Base interactions energy: -1554.335 where: short stacking energy: -621.492 Base-Backbone interact. energy: -1.903 local terms energy: -571.334906 where: bonds (distance) C4'-P energy: -90.661 bonds (distance) P-C4' energy: -102.304 flat angles C4'-P-C4' energy: -127.018 flat angles P-C4'-P energy: -89.858 tors. eta vs tors. theta energy: -161.494 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2031.769048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.769048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.178862 (E_RNA) where: Base-Base interactions energy: -1463.936 where: short stacking energy: -585.868 Base-Backbone interact. energy: -0.767 local terms energy: -569.475434 where: bonds (distance) C4'-P energy: -110.145 bonds (distance) P-C4' energy: -94.245 flat angles C4'-P-C4' energy: -126.842 flat angles P-C4'-P energy: -86.525 tors. eta vs tors. theta energy: -151.720 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: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1987.952753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.952753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.820477 (E_RNA) where: Base-Base interactions energy: -1421.987 where: short stacking energy: -577.490 Base-Backbone interact. energy: -3.690 local terms energy: -566.143527 where: bonds (distance) C4'-P energy: -99.731 bonds (distance) P-C4' energy: -107.333 flat angles C4'-P-C4' energy: -119.522 flat angles P-C4'-P energy: -79.914 tors. eta vs tors. theta energy: -159.645 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: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1957.123993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.123993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.997033 (E_RNA) where: Base-Base interactions energy: -1421.153 where: short stacking energy: -622.302 Base-Backbone interact. energy: 2.825 local terms energy: -544.668921 where: bonds (distance) C4'-P energy: -88.178 bonds (distance) P-C4' energy: -103.292 flat angles C4'-P-C4' energy: -125.077 flat angles P-C4'-P energy: -72.889 tors. eta vs tors. theta energy: -155.232 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: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1887.108734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.108734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.786213 (E_RNA) where: Base-Base interactions energy: -1356.546 where: short stacking energy: -565.986 Base-Backbone interact. energy: -4.376 local terms energy: -531.864226 where: bonds (distance) C4'-P energy: -90.511 bonds (distance) P-C4' energy: -97.781 flat angles C4'-P-C4' energy: -121.117 flat angles P-C4'-P energy: -69.904 tors. eta vs tors. theta energy: -152.551 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1710.577783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.577783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.474981 (E_RNA) where: Base-Base interactions energy: -1233.490 where: short stacking energy: -512.662 Base-Backbone interact. energy: 5.627 local terms energy: -493.612510 where: bonds (distance) C4'-P energy: -89.412 bonds (distance) P-C4' energy: -111.680 flat angles C4'-P-C4' energy: -112.065 flat angles P-C4'-P energy: -58.937 tors. eta vs tors. theta energy: -121.518 Dist. restrs. and SS energy: 10.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1645.586588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.586588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.812744 (E_RNA) where: Base-Base interactions energy: -1216.367 where: short stacking energy: -516.160 Base-Backbone interact. energy: 1.305 local terms energy: -437.750522 where: bonds (distance) C4'-P energy: -89.576 bonds (distance) P-C4' energy: -77.204 flat angles C4'-P-C4' energy: -94.704 flat angles P-C4'-P energy: -49.003 tors. eta vs tors. theta energy: -127.264 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1511.458344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.458344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.197263 (E_RNA) where: Base-Base interactions energy: -1059.436 where: short stacking energy: -442.025 Base-Backbone interact. energy: -1.558 local terms energy: -460.202679 where: bonds (distance) C4'-P energy: -90.196 bonds (distance) P-C4' energy: -103.446 flat angles C4'-P-C4' energy: -103.165 flat angles P-C4'-P energy: -58.626 tors. eta vs tors. theta energy: -104.769 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: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1497.668597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.668597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.086613 (E_RNA) where: Base-Base interactions energy: -1098.853 where: short stacking energy: -457.437 Base-Backbone interact. energy: 2.612 local terms energy: -405.845621 where: bonds (distance) C4'-P energy: -76.781 bonds (distance) P-C4' energy: -84.588 flat angles C4'-P-C4' energy: -93.471 flat angles P-C4'-P energy: -49.932 tors. eta vs tors. theta energy: -101.073 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: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2191.002777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.002777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.001441 (E_RNA) where: Base-Base interactions energy: -1574.846 where: short stacking energy: -651.843 Base-Backbone interact. energy: -0.460 local terms energy: -617.695205 where: bonds (distance) C4'-P energy: -110.567 bonds (distance) P-C4' energy: -110.739 flat angles C4'-P-C4' energy: -132.977 flat angles P-C4'-P energy: -80.894 tors. eta vs tors. theta energy: -182.518 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2139.730808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.730808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.624830 (E_RNA) where: Base-Base interactions energy: -1527.573 where: short stacking energy: -641.322 Base-Backbone interact. energy: -4.008 local terms energy: -609.044367 where: bonds (distance) C4'-P energy: -102.880 bonds (distance) P-C4' energy: -116.873 flat angles C4'-P-C4' energy: -128.751 flat angles P-C4'-P energy: -86.375 tors. eta vs tors. theta energy: -174.165 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: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2059.344331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.344331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.289082 (E_RNA) where: Base-Base interactions energy: -1477.294 where: short stacking energy: -587.978 Base-Backbone interact. energy: -2.701 local terms energy: -581.294528 where: bonds (distance) C4'-P energy: -106.373 bonds (distance) P-C4' energy: -112.472 flat angles C4'-P-C4' energy: -122.015 flat angles P-C4'-P energy: -80.994 tors. eta vs tors. theta energy: -159.441 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: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2017.249383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.249383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.858810 (E_RNA) where: Base-Base interactions energy: -1442.754 where: short stacking energy: -604.824 Base-Backbone interact. energy: 0.600 local terms energy: -578.704758 where: bonds (distance) C4'-P energy: -109.302 bonds (distance) P-C4' energy: -106.680 flat angles C4'-P-C4' energy: -120.365 flat angles P-C4'-P energy: -86.618 tors. eta vs tors. theta energy: -155.739 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1976.317203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.317203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.619860 (E_RNA) where: Base-Base interactions energy: -1415.768 where: short stacking energy: -575.656 Base-Backbone interact. energy: 0.974 local terms energy: -566.825598 where: bonds (distance) C4'-P energy: -103.478 bonds (distance) P-C4' energy: -108.910 flat angles C4'-P-C4' energy: -115.044 flat angles P-C4'-P energy: -84.514 tors. eta vs tors. theta energy: -154.880 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1853.639915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.639915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.580252 (E_RNA) where: Base-Base interactions energy: -1336.534 where: short stacking energy: -540.107 Base-Backbone interact. energy: -1.759 local terms energy: -519.287268 where: bonds (distance) C4'-P energy: -94.158 bonds (distance) P-C4' energy: -89.972 flat angles C4'-P-C4' energy: -115.049 flat angles P-C4'-P energy: -82.853 tors. eta vs tors. theta energy: -137.255 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: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1710.990174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.990174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.208695 (E_RNA) where: Base-Base interactions energy: -1236.744 where: short stacking energy: -514.330 Base-Backbone interact. energy: -0.343 local terms energy: -478.121158 where: bonds (distance) C4'-P energy: -79.342 bonds (distance) P-C4' energy: -88.326 flat angles C4'-P-C4' energy: -108.403 flat angles P-C4'-P energy: -63.341 tors. eta vs tors. theta energy: -138.710 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1677.690047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.690047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.506004 (E_RNA) where: Base-Base interactions energy: -1205.735 where: short stacking energy: -497.786 Base-Backbone interact. energy: 1.394 local terms energy: -479.164926 where: bonds (distance) C4'-P energy: -89.081 bonds (distance) P-C4' energy: -101.375 flat angles C4'-P-C4' energy: -105.043 flat angles P-C4'-P energy: -67.096 tors. eta vs tors. theta energy: -116.570 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: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1564.156652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.156652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.396493 (E_RNA) where: Base-Base interactions energy: -1121.461 where: short stacking energy: -467.314 Base-Backbone interact. energy: -0.061 local terms energy: -451.874644 where: bonds (distance) C4'-P energy: -73.281 bonds (distance) P-C4' energy: -90.247 flat angles C4'-P-C4' energy: -106.711 flat angles P-C4'-P energy: -73.342 tors. eta vs tors. theta energy: -108.293 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1538.824717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.824717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.845826 (E_RNA) where: Base-Base interactions energy: -1109.422 where: short stacking energy: -500.197 Base-Backbone interact. energy: -1.129 local terms energy: -434.294983 where: bonds (distance) C4'-P energy: -73.203 bonds (distance) P-C4' energy: -74.959 flat angles C4'-P-C4' energy: -108.937 flat angles P-C4'-P energy: -55.290 tors. eta vs tors. theta energy: -121.906 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: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2167.593624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.593624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.396110 (E_RNA) where: Base-Base interactions energy: -1553.490 where: short stacking energy: -643.352 Base-Backbone interact. energy: -3.987 local terms energy: -614.919178 where: bonds (distance) C4'-P energy: -117.186 bonds (distance) P-C4' energy: -110.071 flat angles C4'-P-C4' energy: -116.501 flat angles P-C4'-P energy: -92.258 tors. eta vs tors. theta energy: -178.903 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: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2139.746486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.746486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.297534 (E_RNA) where: Base-Base interactions energy: -1533.821 where: short stacking energy: -631.375 Base-Backbone interact. energy: -1.635 local terms energy: -606.841310 where: bonds (distance) C4'-P energy: -107.958 bonds (distance) P-C4' energy: -110.207 flat angles C4'-P-C4' energy: -115.193 flat angles P-C4'-P energy: -94.143 tors. eta vs tors. theta energy: -179.340 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2043.274099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.274099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.630712 (E_RNA) where: Base-Base interactions energy: -1474.019 where: short stacking energy: -621.017 Base-Backbone interact. energy: -0.946 local terms energy: -571.666236 where: bonds (distance) C4'-P energy: -101.901 bonds (distance) P-C4' energy: -105.970 flat angles C4'-P-C4' energy: -122.671 flat angles P-C4'-P energy: -78.905 tors. eta vs tors. theta energy: -162.218 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: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2038.750949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.750949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.334914 (E_RNA) where: Base-Base interactions energy: -1485.222 where: short stacking energy: -616.146 Base-Backbone interact. energy: -1.502 local terms energy: -557.611012 where: bonds (distance) C4'-P energy: -106.263 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -126.974 flat angles P-C4'-P energy: -78.980 tors. eta vs tors. theta energy: -158.612 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1941.852238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.852238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.488377 (E_RNA) where: Base-Base interactions energy: -1403.296 where: short stacking energy: -576.466 Base-Backbone interact. energy: 2.360 local terms energy: -548.551787 where: bonds (distance) C4'-P energy: -100.514 bonds (distance) P-C4' energy: -99.840 flat angles C4'-P-C4' energy: -119.251 flat angles P-C4'-P energy: -83.558 tors. eta vs tors. theta energy: -145.389 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: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1848.308149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.308149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.042248 (E_RNA) where: Base-Base interactions energy: -1362.416 where: short stacking energy: -552.260 Base-Backbone interact. energy: -2.148 local terms energy: -491.477608 where: bonds (distance) C4'-P energy: -76.950 bonds (distance) P-C4' energy: -94.800 flat angles C4'-P-C4' energy: -104.185 flat angles P-C4'-P energy: -69.921 tors. eta vs tors. theta energy: -145.622 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: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1750.591032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.591032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.287082 (E_RNA) where: Base-Base interactions energy: -1246.243 where: short stacking energy: -523.899 Base-Backbone interact. energy: 5.657 local terms energy: -515.701204 where: bonds (distance) C4'-P energy: -89.372 bonds (distance) P-C4' energy: -98.335 flat angles C4'-P-C4' energy: -116.126 flat angles P-C4'-P energy: -73.240 tors. eta vs tors. theta energy: -138.628 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1670.391595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.391595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.755670 (E_RNA) where: Base-Base interactions energy: -1230.006 where: short stacking energy: -492.564 Base-Backbone interact. energy: -0.870 local terms energy: -442.879009 where: bonds (distance) C4'-P energy: -69.832 bonds (distance) P-C4' energy: -92.046 flat angles C4'-P-C4' energy: -93.856 flat angles P-C4'-P energy: -68.702 tors. eta vs tors. theta energy: -118.443 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1521.905015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.905015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.765417 (E_RNA) where: Base-Base interactions energy: -1078.342 where: short stacking energy: -444.536 Base-Backbone interact. energy: -2.624 local terms energy: -451.798917 where: bonds (distance) C4'-P energy: -80.532 bonds (distance) P-C4' energy: -89.787 flat angles C4'-P-C4' energy: -106.552 flat angles P-C4'-P energy: -56.607 tors. eta vs tors. theta energy: -118.321 Dist. restrs. and SS energy: 10.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1540.068222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.068222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.669427 (E_RNA) where: Base-Base interactions energy: -1098.852 where: short stacking energy: -469.131 Base-Backbone interact. energy: -2.878 local terms energy: -441.939260 where: bonds (distance) C4'-P energy: -72.065 bonds (distance) P-C4' energy: -85.438 flat angles C4'-P-C4' energy: -105.401 flat angles P-C4'-P energy: -75.845 tors. eta vs tors. theta energy: -103.190 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2159.796636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.796636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.555546 (E_RNA) where: Base-Base interactions energy: -1566.154 where: short stacking energy: -635.552 Base-Backbone interact. energy: 0.257 local terms energy: -596.658529 where: bonds (distance) C4'-P energy: -93.464 bonds (distance) P-C4' energy: -126.457 flat angles C4'-P-C4' energy: -119.990 flat angles P-C4'-P energy: -85.459 tors. eta vs tors. theta energy: -171.288 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2144.290300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.290300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.416747 (E_RNA) where: Base-Base interactions energy: -1534.081 where: short stacking energy: -621.739 Base-Backbone interact. energy: -0.978 local terms energy: -611.357061 where: bonds (distance) C4'-P energy: -101.823 bonds (distance) P-C4' energy: -108.980 flat angles C4'-P-C4' energy: -131.832 flat angles P-C4'-P energy: -89.762 tors. eta vs tors. theta energy: -178.960 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2023.904556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.904556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.176392 (E_RNA) where: Base-Base interactions energy: -1468.309 where: short stacking energy: -594.393 Base-Backbone interact. energy: -1.831 local terms energy: -558.035608 where: bonds (distance) C4'-P energy: -100.982 bonds (distance) P-C4' energy: -99.443 flat angles C4'-P-C4' energy: -120.201 flat angles P-C4'-P energy: -90.500 tors. eta vs tors. theta energy: -146.910 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2017.122666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.122666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.468024 (E_RNA) where: Base-Base interactions energy: -1434.038 where: short stacking energy: -601.410 Base-Backbone interact. energy: 0.135 local terms energy: -588.564629 where: bonds (distance) C4'-P energy: -102.696 bonds (distance) P-C4' energy: -115.043 flat angles C4'-P-C4' energy: -121.907 flat angles P-C4'-P energy: -84.223 tors. eta vs tors. theta energy: -164.695 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1941.006356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.006356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.045436 (E_RNA) where: Base-Base interactions energy: -1403.183 where: short stacking energy: -570.059 Base-Backbone interact. energy: 0.839 local terms energy: -543.701834 where: bonds (distance) C4'-P energy: -98.992 bonds (distance) P-C4' energy: -92.741 flat angles C4'-P-C4' energy: -108.822 flat angles P-C4'-P energy: -82.126 tors. eta vs tors. theta energy: -161.021 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1856.191754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.191754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.547838 (E_RNA) where: Base-Base interactions energy: -1326.503 where: short stacking energy: -545.142 Base-Backbone interact. energy: 2.245 local terms energy: -536.289910 where: bonds (distance) C4'-P energy: -84.067 bonds (distance) P-C4' energy: -99.666 flat angles C4'-P-C4' energy: -123.533 flat angles P-C4'-P energy: -84.130 tors. eta vs tors. theta energy: -144.895 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: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1756.329551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.329551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.684897 (E_RNA) where: Base-Base interactions energy: -1269.060 where: short stacking energy: -536.837 Base-Backbone interact. energy: 8.764 local terms energy: -500.389259 where: bonds (distance) C4'-P energy: -76.094 bonds (distance) P-C4' energy: -93.252 flat angles C4'-P-C4' energy: -117.424 flat angles P-C4'-P energy: -79.017 tors. eta vs tors. theta energy: -134.602 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1700.769596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.769596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.090708 (E_RNA) where: Base-Base interactions energy: -1230.225 where: short stacking energy: -516.446 Base-Backbone interact. energy: -1.320 local terms energy: -475.545840 where: bonds (distance) C4'-P energy: -81.393 bonds (distance) P-C4' energy: -79.812 flat angles C4'-P-C4' energy: -123.868 flat angles P-C4'-P energy: -61.039 tors. eta vs tors. theta energy: -129.433 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1612.704302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.704302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.365474 (E_RNA) where: Base-Base interactions energy: -1170.622 where: short stacking energy: -474.978 Base-Backbone interact. energy: 2.336 local terms energy: -460.079805 where: bonds (distance) C4'-P energy: -83.242 bonds (distance) P-C4' energy: -79.707 flat angles C4'-P-C4' energy: -116.855 flat angles P-C4'-P energy: -63.812 tors. eta vs tors. theta energy: -116.463 Dist. restrs. and SS energy: 15.661 (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: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1510.000980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.000980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.828605 (E_RNA) where: Base-Base interactions energy: -1073.099 where: short stacking energy: -467.371 Base-Backbone interact. energy: -1.050 local terms energy: -439.679464 where: bonds (distance) C4'-P energy: -89.299 bonds (distance) P-C4' energy: -78.078 flat angles C4'-P-C4' energy: -98.987 flat angles P-C4'-P energy: -60.852 tors. eta vs tors. theta energy: -112.464 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2202.392647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.392647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.824135 (E_RNA) where: Base-Base interactions energy: -1566.244 where: short stacking energy: -648.985 Base-Backbone interact. energy: -0.947 local terms energy: -638.633007 where: bonds (distance) C4'-P energy: -122.101 bonds (distance) P-C4' energy: -124.074 flat angles C4'-P-C4' energy: -125.674 flat angles P-C4'-P energy: -96.502 tors. eta vs tors. theta energy: -170.282 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2129.457087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.457087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.048818 (E_RNA) where: Base-Base interactions energy: -1550.588 where: short stacking energy: -641.707 Base-Backbone interact. energy: -1.764 local terms energy: -580.696520 where: bonds (distance) C4'-P energy: -112.362 bonds (distance) P-C4' energy: -106.217 flat angles C4'-P-C4' energy: -108.476 flat angles P-C4'-P energy: -79.122 tors. eta vs tors. theta energy: -174.520 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: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2062.539109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.539109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.810889 (E_RNA) where: Base-Base interactions energy: -1471.305 where: short stacking energy: -624.591 Base-Backbone interact. energy: -3.912 local terms energy: -594.594467 where: bonds (distance) C4'-P energy: -106.174 bonds (distance) P-C4' energy: -105.416 flat angles C4'-P-C4' energy: -115.098 flat angles P-C4'-P energy: -95.508 tors. eta vs tors. theta energy: -172.399 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: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2002.697418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.697418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.524571 (E_RNA) where: Base-Base interactions energy: -1453.543 where: short stacking energy: -594.575 Base-Backbone interact. energy: -1.487 local terms energy: -549.493821 where: bonds (distance) C4'-P energy: -94.392 bonds (distance) P-C4' energy: -119.534 flat angles C4'-P-C4' energy: -116.796 flat angles P-C4'-P energy: -74.459 tors. eta vs tors. theta energy: -144.313 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1884.540239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.540239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.418596 (E_RNA) where: Base-Base interactions energy: -1383.692 where: short stacking energy: -563.828 Base-Backbone interact. energy: -2.870 local terms energy: -502.856691 where: bonds (distance) C4'-P energy: -84.832 bonds (distance) P-C4' energy: -85.428 flat angles C4'-P-C4' energy: -106.395 flat angles P-C4'-P energy: -78.812 tors. eta vs tors. theta energy: -147.389 Dist. restrs. and SS energy: 4.878 (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: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1867.809807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.809807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.806649 (E_RNA) where: Base-Base interactions energy: -1344.032 where: short stacking energy: -553.356 Base-Backbone interact. energy: -1.725 local terms energy: -526.048894 where: bonds (distance) C4'-P energy: -98.571 bonds (distance) P-C4' energy: -91.026 flat angles C4'-P-C4' energy: -114.947 flat angles P-C4'-P energy: -81.032 tors. eta vs tors. theta energy: -140.473 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: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1717.795278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.795278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.288955 (E_RNA) where: Base-Base interactions energy: -1226.313 where: short stacking energy: -507.232 Base-Backbone interact. energy: -3.387 local terms energy: -493.588623 where: bonds (distance) C4'-P energy: -87.155 bonds (distance) P-C4' energy: -99.034 flat angles C4'-P-C4' energy: -111.808 flat angles P-C4'-P energy: -74.793 tors. eta vs tors. theta energy: -120.798 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: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1681.764318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.764318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.565751 (E_RNA) where: Base-Base interactions energy: -1221.987 where: short stacking energy: -509.076 Base-Backbone interact. energy: 5.437 local terms energy: -477.015897 where: bonds (distance) C4'-P energy: -85.550 bonds (distance) P-C4' energy: -91.349 flat angles C4'-P-C4' energy: -105.578 flat angles P-C4'-P energy: -62.269 tors. eta vs tors. theta energy: -132.270 Dist. restrs. and SS energy: 11.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1641.309202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.309202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.637669 (E_RNA) where: Base-Base interactions energy: -1189.150 where: short stacking energy: -477.297 Base-Backbone interact. energy: -2.135 local terms energy: -461.352826 where: bonds (distance) C4'-P energy: -89.923 bonds (distance) P-C4' energy: -87.527 flat angles C4'-P-C4' energy: -109.851 flat angles P-C4'-P energy: -59.439 tors. eta vs tors. theta energy: -114.613 Dist. restrs. and SS energy: 11.328 (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: 182 Temperature: 1.350000 Total energy: -1497.775261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.775261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.507406 (E_RNA) where: Base-Base interactions energy: -1047.226 where: short stacking energy: -437.400 Base-Backbone interact. energy: -0.505 local terms energy: -457.776705 where: bonds (distance) C4'-P energy: -85.892 bonds (distance) P-C4' energy: -100.738 flat angles C4'-P-C4' energy: -104.622 flat angles P-C4'-P energy: -74.556 tors. eta vs tors. theta energy: -91.969 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: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2217.333747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.333747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.362143 (E_RNA) where: Base-Base interactions energy: -1588.846 where: short stacking energy: -659.445 Base-Backbone interact. energy: -1.661 local terms energy: -628.855062 where: bonds (distance) C4'-P energy: -113.259 bonds (distance) P-C4' energy: -112.149 flat angles C4'-P-C4' energy: -136.254 flat angles P-C4'-P energy: -93.088 tors. eta vs tors. theta energy: -174.105 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2120.940906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.940906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.839878 (E_RNA) where: Base-Base interactions energy: -1533.167 where: short stacking energy: -646.983 Base-Backbone interact. energy: -1.715 local terms energy: -587.958010 where: bonds (distance) C4'-P energy: -104.676 bonds (distance) P-C4' energy: -100.026 flat angles C4'-P-C4' energy: -122.840 flat angles P-C4'-P energy: -84.819 tors. eta vs tors. theta energy: -175.597 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: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2068.348929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.348929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.169992 (E_RNA) where: Base-Base interactions energy: -1453.948 where: short stacking energy: -626.102 Base-Backbone interact. energy: 2.103 local terms energy: -623.325461 where: bonds (distance) C4'-P energy: -111.159 bonds (distance) P-C4' energy: -114.646 flat angles C4'-P-C4' energy: -126.447 flat angles P-C4'-P energy: -95.571 tors. eta vs tors. theta energy: -175.501 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2005.844403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.844403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.324219 (E_RNA) where: Base-Base interactions energy: -1447.385 where: short stacking energy: -576.653 Base-Backbone interact. energy: -0.385 local terms energy: -562.554390 where: bonds (distance) C4'-P energy: -95.729 bonds (distance) P-C4' energy: -107.263 flat angles C4'-P-C4' energy: -126.496 flat angles P-C4'-P energy: -82.824 tors. eta vs tors. theta energy: -150.243 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: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1925.837783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.837783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.384980 (E_RNA) where: Base-Base interactions energy: -1369.868 where: short stacking energy: -586.882 Base-Backbone interact. energy: -1.482 local terms energy: -558.035526 where: bonds (distance) C4'-P energy: -103.532 bonds (distance) P-C4' energy: -97.101 flat angles C4'-P-C4' energy: -122.041 flat angles P-C4'-P energy: -75.933 tors. eta vs tors. theta energy: -159.429 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1864.803025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.803025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.543579 (E_RNA) where: Base-Base interactions energy: -1334.425 where: short stacking energy: -570.144 Base-Backbone interact. energy: -1.601 local terms energy: -537.517083 where: bonds (distance) C4'-P energy: -94.429 bonds (distance) P-C4' energy: -94.645 flat angles C4'-P-C4' energy: -116.060 flat angles P-C4'-P energy: -77.961 tors. eta vs tors. theta energy: -154.422 Dist. restrs. and SS energy: 8.741 (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: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1710.086367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.086367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.606174 (E_RNA) where: Base-Base interactions energy: -1234.714 where: short stacking energy: -512.138 Base-Backbone interact. energy: 3.871 local terms energy: -485.763537 where: bonds (distance) C4'-P energy: -104.228 bonds (distance) P-C4' energy: -103.843 flat angles C4'-P-C4' energy: -98.728 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -133.495 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: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1658.610294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.610294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.579389 (E_RNA) where: Base-Base interactions energy: -1216.021 where: short stacking energy: -519.661 Base-Backbone interact. energy: 1.647 local terms energy: -454.205110 where: bonds (distance) C4'-P energy: -67.859 bonds (distance) P-C4' energy: -84.100 flat angles C4'-P-C4' energy: -103.331 flat angles P-C4'-P energy: -67.420 tors. eta vs tors. theta energy: -131.495 Dist. restrs. and SS energy: 9.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1681.336352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.336352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.971763 (E_RNA) where: Base-Base interactions energy: -1212.165 where: short stacking energy: -522.982 Base-Backbone interact. energy: -0.259 local terms energy: -479.547506 where: bonds (distance) C4'-P energy: -72.984 bonds (distance) P-C4' energy: -102.232 flat angles C4'-P-C4' energy: -110.848 flat angles P-C4'-P energy: -64.563 tors. eta vs tors. theta energy: -128.919 Dist. restrs. and SS energy: 10.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1520.010698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.010698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.682549 (E_RNA) where: Base-Base interactions energy: -1069.380 where: short stacking energy: -445.162 Base-Backbone interact. energy: 0.860 local terms energy: -459.162422 where: bonds (distance) C4'-P energy: -84.000 bonds (distance) P-C4' energy: -113.636 flat angles C4'-P-C4' energy: -95.551 flat angles P-C4'-P energy: -58.726 tors. eta vs tors. theta energy: -107.250 Dist. restrs. and SS energy: 7.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2190.307748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.307748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.422862 (E_RNA) where: Base-Base interactions energy: -1561.359 where: short stacking energy: -647.934 Base-Backbone interact. energy: -2.820 local terms energy: -629.243990 where: bonds (distance) C4'-P energy: -115.026 bonds (distance) P-C4' energy: -108.258 flat angles C4'-P-C4' energy: -137.888 flat angles P-C4'-P energy: -91.055 tors. eta vs tors. theta energy: -177.017 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2147.242293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.242293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.619992 (E_RNA) where: Base-Base interactions energy: -1540.579 where: short stacking energy: -645.106 Base-Backbone interact. energy: -1.989 local terms energy: -608.051739 where: bonds (distance) C4'-P energy: -108.629 bonds (distance) P-C4' energy: -107.633 flat angles C4'-P-C4' energy: -130.196 flat angles P-C4'-P energy: -89.478 tors. eta vs tors. theta energy: -172.116 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: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2064.600700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.600700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.343524 (E_RNA) where: Base-Base interactions energy: -1492.081 where: short stacking energy: -594.808 Base-Backbone interact. energy: 0.426 local terms energy: -575.688284 where: bonds (distance) C4'-P energy: -114.895 bonds (distance) P-C4' energy: -103.814 flat angles C4'-P-C4' energy: -121.356 flat angles P-C4'-P energy: -79.508 tors. eta vs tors. theta energy: -156.116 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1986.660806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.660806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.432234 (E_RNA) where: Base-Base interactions energy: -1436.700 where: short stacking energy: -590.044 Base-Backbone interact. energy: -0.959 local terms energy: -553.773117 where: bonds (distance) C4'-P energy: -96.337 bonds (distance) P-C4' energy: -99.369 flat angles C4'-P-C4' energy: -122.212 flat angles P-C4'-P energy: -77.925 tors. eta vs tors. theta energy: -157.930 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1914.162114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.162114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.325807 (E_RNA) where: Base-Base interactions energy: -1369.948 where: short stacking energy: -568.018 Base-Backbone interact. energy: -1.498 local terms energy: -548.879598 where: bonds (distance) C4'-P energy: -99.330 bonds (distance) P-C4' energy: -95.829 flat angles C4'-P-C4' energy: -122.506 flat angles P-C4'-P energy: -77.930 tors. eta vs tors. theta energy: -153.285 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: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1879.378897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.378897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.135045 (E_RNA) where: Base-Base interactions energy: -1360.683 where: short stacking energy: -562.633 Base-Backbone interact. energy: -1.678 local terms energy: -520.774279 where: bonds (distance) C4'-P energy: -96.193 bonds (distance) P-C4' energy: -98.476 flat angles C4'-P-C4' energy: -113.232 flat angles P-C4'-P energy: -73.415 tors. eta vs tors. theta energy: -139.458 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: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1699.673075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.673075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.448316 (E_RNA) where: Base-Base interactions energy: -1211.010 where: short stacking energy: -510.881 Base-Backbone interact. energy: 1.465 local terms energy: -495.903157 where: bonds (distance) C4'-P energy: -84.926 bonds (distance) P-C4' energy: -92.078 flat angles C4'-P-C4' energy: -107.424 flat angles P-C4'-P energy: -79.830 tors. eta vs tors. theta energy: -131.646 Dist. restrs. and SS energy: 5.775 (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: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1687.108422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.108422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.876077 (E_RNA) where: Base-Base interactions energy: -1265.423 where: short stacking energy: -532.312 Base-Backbone interact. energy: 2.651 local terms energy: -430.103707 where: bonds (distance) C4'-P energy: -68.337 bonds (distance) P-C4' energy: -74.582 flat angles C4'-P-C4' energy: -109.583 flat angles P-C4'-P energy: -55.598 tors. eta vs tors. theta energy: -122.004 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1653.452827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.452827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.575751 (E_RNA) where: Base-Base interactions energy: -1202.466 where: short stacking energy: -503.715 Base-Backbone interact. energy: -2.556 local terms energy: -462.553583 where: bonds (distance) C4'-P energy: -76.354 bonds (distance) P-C4' energy: -110.001 flat angles C4'-P-C4' energy: -99.988 flat angles P-C4'-P energy: -58.047 tors. eta vs tors. theta energy: -118.164 Dist. restrs. and SS energy: 14.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1507.961455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.961455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.755371 (E_RNA) where: Base-Base interactions energy: -1092.059 where: short stacking energy: -456.429 Base-Backbone interact. energy: -0.530 local terms energy: -423.166499 where: bonds (distance) C4'-P energy: -79.737 bonds (distance) P-C4' energy: -91.559 flat angles C4'-P-C4' energy: -95.558 flat angles P-C4'-P energy: -50.231 tors. eta vs tors. theta energy: -106.083 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2208.937057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.937057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.276532 (E_RNA) where: Base-Base interactions energy: -1570.318 where: short stacking energy: -652.468 Base-Backbone interact. energy: -1.575 local terms energy: -639.383513 where: bonds (distance) C4'-P energy: -108.871 bonds (distance) P-C4' energy: -122.131 flat angles C4'-P-C4' energy: -137.546 flat angles P-C4'-P energy: -89.846 tors. eta vs tors. theta energy: -180.989 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2121.311801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.311801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.643004 (E_RNA) where: Base-Base interactions energy: -1527.235 where: short stacking energy: -616.685 Base-Backbone interact. energy: -3.116 local terms energy: -593.292031 where: bonds (distance) C4'-P energy: -100.168 bonds (distance) P-C4' energy: -115.687 flat angles C4'-P-C4' energy: -122.538 flat angles P-C4'-P energy: -81.247 tors. eta vs tors. theta energy: -173.653 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2032.901782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.901782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.420824 (E_RNA) where: Base-Base interactions energy: -1457.473 where: short stacking energy: -604.429 Base-Backbone interact. energy: -3.627 local terms energy: -576.320655 where: bonds (distance) C4'-P energy: -108.711 bonds (distance) P-C4' energy: -102.118 flat angles C4'-P-C4' energy: -123.061 flat angles P-C4'-P energy: -85.766 tors. eta vs tors. theta energy: -156.664 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2000.029367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.029367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.080461 (E_RNA) where: Base-Base interactions energy: -1420.307 where: short stacking energy: -610.476 Base-Backbone interact. energy: -6.376 local terms energy: -581.396787 where: bonds (distance) C4'-P energy: -98.528 bonds (distance) P-C4' energy: -102.705 flat angles C4'-P-C4' energy: -129.405 flat angles P-C4'-P energy: -82.350 tors. eta vs tors. theta energy: -168.408 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1934.793956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.793956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.371355 (E_RNA) where: Base-Base interactions energy: -1380.837 where: short stacking energy: -569.697 Base-Backbone interact. energy: -1.134 local terms energy: -557.400226 where: bonds (distance) C4'-P energy: -97.363 bonds (distance) P-C4' energy: -112.966 flat angles C4'-P-C4' energy: -118.968 flat angles P-C4'-P energy: -75.491 tors. eta vs tors. theta energy: -152.612 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: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1771.595013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.595013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.986110 (E_RNA) where: Base-Base interactions energy: -1277.366 where: short stacking energy: -554.611 Base-Backbone interact. energy: 1.029 local terms energy: -500.648925 where: bonds (distance) C4'-P energy: -79.724 bonds (distance) P-C4' energy: -91.944 flat angles C4'-P-C4' energy: -114.940 flat angles P-C4'-P energy: -77.123 tors. eta vs tors. theta energy: -136.918 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1837.336500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.336500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.136341 (E_RNA) where: Base-Base interactions energy: -1308.011 where: short stacking energy: -543.696 Base-Backbone interact. energy: -2.244 local terms energy: -531.881566 where: bonds (distance) C4'-P energy: -100.648 bonds (distance) P-C4' energy: -108.589 flat angles C4'-P-C4' energy: -110.155 flat angles P-C4'-P energy: -69.689 tors. eta vs tors. theta energy: -142.801 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: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1717.862065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.862065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.346965 (E_RNA) where: Base-Base interactions energy: -1251.734 where: short stacking energy: -522.192 Base-Backbone interact. energy: 3.565 local terms energy: -488.177972 where: bonds (distance) C4'-P energy: -92.802 bonds (distance) P-C4' energy: -90.698 flat angles C4'-P-C4' energy: -105.622 flat angles P-C4'-P energy: -68.170 tors. eta vs tors. theta energy: -130.886 Dist. restrs. and SS energy: 18.485 (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: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1654.788057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.788057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.382381 (E_RNA) where: Base-Base interactions energy: -1205.276 where: short stacking energy: -511.973 Base-Backbone interact. energy: 0.138 local terms energy: -456.244984 where: bonds (distance) C4'-P energy: -77.928 bonds (distance) P-C4' energy: -96.971 flat angles C4'-P-C4' energy: -92.272 flat angles P-C4'-P energy: -61.223 tors. eta vs tors. theta energy: -127.850 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: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1498.863619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.863619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.630888 (E_RNA) where: Base-Base interactions energy: -1108.656 where: short stacking energy: -432.254 Base-Backbone interact. energy: -2.135 local terms energy: -398.840373 where: bonds (distance) C4'-P energy: -72.737 bonds (distance) P-C4' energy: -84.547 flat angles C4'-P-C4' energy: -85.250 flat angles P-C4'-P energy: -64.892 tors. eta vs tors. theta energy: -91.414 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2202.125582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.125582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.292440 (E_RNA) where: Base-Base interactions energy: -1591.632 where: short stacking energy: -651.556 Base-Backbone interact. energy: -1.579 local terms energy: -611.081687 where: bonds (distance) C4'-P energy: -112.774 bonds (distance) P-C4' energy: -99.491 flat angles C4'-P-C4' energy: -133.990 flat angles P-C4'-P energy: -93.390 tors. eta vs tors. theta energy: -171.437 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2114.094078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.094078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.332002 (E_RNA) where: Base-Base interactions energy: -1531.760 where: short stacking energy: -636.669 Base-Backbone interact. energy: -3.116 local terms energy: -580.455591 where: bonds (distance) C4'-P energy: -106.763 bonds (distance) P-C4' energy: -105.331 flat angles C4'-P-C4' energy: -121.208 flat angles P-C4'-P energy: -73.107 tors. eta vs tors. theta energy: -174.046 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: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2045.805165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.805165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.076447 (E_RNA) where: Base-Base interactions energy: -1489.145 where: short stacking energy: -599.268 Base-Backbone interact. energy: -1.481 local terms energy: -557.450778 where: bonds (distance) C4'-P energy: -102.076 bonds (distance) P-C4' energy: -96.242 flat angles C4'-P-C4' energy: -120.775 flat angles P-C4'-P energy: -83.498 tors. eta vs tors. theta energy: -154.860 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1981.844654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.844654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.302089 (E_RNA) where: Base-Base interactions energy: -1434.416 where: short stacking energy: -598.794 Base-Backbone interact. energy: 1.179 local terms energy: -557.065187 where: bonds (distance) C4'-P energy: -80.643 bonds (distance) P-C4' energy: -102.791 flat angles C4'-P-C4' energy: -121.509 flat angles P-C4'-P energy: -93.485 tors. eta vs tors. theta energy: -158.637 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1920.779906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.779906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.998289 (E_RNA) where: Base-Base interactions energy: -1388.624 where: short stacking energy: -577.343 Base-Backbone interact. energy: -1.384 local terms energy: -537.989613 where: bonds (distance) C4'-P energy: -108.321 bonds (distance) P-C4' energy: -101.555 flat angles C4'-P-C4' energy: -105.692 flat angles P-C4'-P energy: -63.822 tors. eta vs tors. theta energy: -158.600 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: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1809.807738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.807738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.505208 (E_RNA) where: Base-Base interactions energy: -1287.242 where: short stacking energy: -532.217 Base-Backbone interact. energy: 0.755 local terms energy: -529.017566 where: bonds (distance) C4'-P energy: -104.297 bonds (distance) P-C4' energy: -98.808 flat angles C4'-P-C4' energy: -104.753 flat angles P-C4'-P energy: -77.272 tors. eta vs tors. theta energy: -143.887 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1744.574588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.574588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.239870 (E_RNA) where: Base-Base interactions energy: -1258.099 where: short stacking energy: -516.072 Base-Backbone interact. energy: -1.541 local terms energy: -491.599810 where: bonds (distance) C4'-P energy: -101.018 bonds (distance) P-C4' energy: -96.524 flat angles C4'-P-C4' energy: -104.443 flat angles P-C4'-P energy: -65.781 tors. eta vs tors. theta energy: -123.835 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1691.803063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.803063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.611113 (E_RNA) where: Base-Base interactions energy: -1209.554 where: short stacking energy: -511.386 Base-Backbone interact. energy: -3.053 local terms energy: -490.003530 where: bonds (distance) C4'-P energy: -83.064 bonds (distance) P-C4' energy: -102.212 flat angles C4'-P-C4' energy: -110.000 flat angles P-C4'-P energy: -65.395 tors. eta vs tors. theta energy: -129.332 Dist. restrs. and SS energy: 10.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1613.048613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.048613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.780910 (E_RNA) where: Base-Base interactions energy: -1169.774 where: short stacking energy: -488.420 Base-Backbone interact. energy: 8.823 local terms energy: -456.830554 where: bonds (distance) C4'-P energy: -85.086 bonds (distance) P-C4' energy: -82.294 flat angles C4'-P-C4' energy: -113.146 flat angles P-C4'-P energy: -58.316 tors. eta vs tors. theta energy: -117.989 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: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1522.359579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.359579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.453430 (E_RNA) where: Base-Base interactions energy: -1102.124 where: short stacking energy: -449.621 Base-Backbone interact. energy: -0.846 local terms energy: -423.483307 where: bonds (distance) C4'-P energy: -89.343 bonds (distance) P-C4' energy: -95.689 flat angles C4'-P-C4' energy: -86.857 flat angles P-C4'-P energy: -51.135 tors. eta vs tors. theta energy: -100.460 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: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2183.694229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.694229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.448742 (E_RNA) where: Base-Base interactions energy: -1588.538 where: short stacking energy: -655.388 Base-Backbone interact. energy: -1.458 local terms energy: -595.452376 where: bonds (distance) C4'-P energy: -103.926 bonds (distance) P-C4' energy: -114.017 flat angles C4'-P-C4' energy: -124.421 flat angles P-C4'-P energy: -86.296 tors. eta vs tors. theta energy: -166.792 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: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2130.188871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.188871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.542844 (E_RNA) where: Base-Base interactions energy: -1518.931 where: short stacking energy: -621.245 Base-Backbone interact. energy: -3.444 local terms energy: -609.168229 where: bonds (distance) C4'-P energy: -113.149 bonds (distance) P-C4' energy: -108.480 flat angles C4'-P-C4' energy: -126.058 flat angles P-C4'-P energy: -88.660 tors. eta vs tors. theta energy: -172.820 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2077.212770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.212770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.098974 (E_RNA) where: Base-Base interactions energy: -1525.910 where: short stacking energy: -619.354 Base-Backbone interact. energy: -0.990 local terms energy: -553.199259 where: bonds (distance) C4'-P energy: -99.227 bonds (distance) P-C4' energy: -104.035 flat angles C4'-P-C4' energy: -122.585 flat angles P-C4'-P energy: -79.253 tors. eta vs tors. theta energy: -148.099 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2041.368870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.368870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.764691 (E_RNA) where: Base-Base interactions energy: -1458.346 where: short stacking energy: -621.108 Base-Backbone interact. energy: -3.474 local terms energy: -585.945276 where: bonds (distance) C4'-P energy: -97.688 bonds (distance) P-C4' energy: -111.932 flat angles C4'-P-C4' energy: -119.963 flat angles P-C4'-P energy: -76.164 tors. eta vs tors. theta energy: -180.197 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1896.288487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.288487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.310138 (E_RNA) where: Base-Base interactions energy: -1366.718 where: short stacking energy: -562.908 Base-Backbone interact. energy: -1.430 local terms energy: -532.162564 where: bonds (distance) C4'-P energy: -99.997 bonds (distance) P-C4' energy: -94.196 flat angles C4'-P-C4' energy: -116.625 flat angles P-C4'-P energy: -63.332 tors. eta vs tors. theta energy: -158.012 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1829.110764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.110764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.652964 (E_RNA) where: Base-Base interactions energy: -1322.299 where: short stacking energy: -553.163 Base-Backbone interact. energy: -1.737 local terms energy: -510.617331 where: bonds (distance) C4'-P energy: -92.698 bonds (distance) P-C4' energy: -101.613 flat angles C4'-P-C4' energy: -110.810 flat angles P-C4'-P energy: -67.301 tors. eta vs tors. theta energy: -138.196 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1813.833057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.833057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.726127 (E_RNA) where: Base-Base interactions energy: -1318.800 where: short stacking energy: -543.742 Base-Backbone interact. energy: 1.720 local terms energy: -502.646631 where: bonds (distance) C4'-P energy: -90.160 bonds (distance) P-C4' energy: -92.010 flat angles C4'-P-C4' energy: -112.627 flat angles P-C4'-P energy: -64.743 tors. eta vs tors. theta energy: -143.105 Dist. restrs. and SS energy: 5.893 (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: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1649.566383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.566383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.904730 (E_RNA) where: Base-Base interactions energy: -1182.152 where: short stacking energy: -507.113 Base-Backbone interact. energy: 3.708 local terms energy: -476.460735 where: bonds (distance) C4'-P energy: -79.603 bonds (distance) P-C4' energy: -100.494 flat angles C4'-P-C4' energy: -112.043 flat angles P-C4'-P energy: -54.977 tors. eta vs tors. theta energy: -129.344 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1662.864770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.864770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.390722 (E_RNA) where: Base-Base interactions energy: -1210.920 where: short stacking energy: -502.033 Base-Backbone interact. energy: 4.470 local terms energy: -460.941005 where: bonds (distance) C4'-P energy: -89.404 bonds (distance) P-C4' energy: -91.183 flat angles C4'-P-C4' energy: -101.202 flat angles P-C4'-P energy: -54.099 tors. eta vs tors. theta energy: -125.054 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: 187 Temperature: 1.350000 Total energy: -1480.844294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.844294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.666943 (E_RNA) where: Base-Base interactions energy: -1050.858 where: short stacking energy: -424.539 Base-Backbone interact. energy: 2.279 local terms energy: -438.088167 where: bonds (distance) C4'-P energy: -96.569 bonds (distance) P-C4' energy: -85.898 flat angles C4'-P-C4' energy: -101.944 flat angles P-C4'-P energy: -57.758 tors. eta vs tors. theta energy: -95.919 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2201.570843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.570843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.349577 (E_RNA) where: Base-Base interactions energy: -1580.097 where: short stacking energy: -685.427 Base-Backbone interact. energy: 0.847 local terms energy: -625.098802 where: bonds (distance) C4'-P energy: -97.243 bonds (distance) P-C4' energy: -112.682 flat angles C4'-P-C4' energy: -137.496 flat angles P-C4'-P energy: -95.988 tors. eta vs tors. theta energy: -181.691 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2108.819792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.819792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.871862 (E_RNA) where: Base-Base interactions energy: -1497.941 where: short stacking energy: -622.597 Base-Backbone interact. energy: -2.813 local terms energy: -609.117852 where: bonds (distance) C4'-P energy: -114.392 bonds (distance) P-C4' energy: -108.794 flat angles C4'-P-C4' energy: -128.068 flat angles P-C4'-P energy: -84.554 tors. eta vs tors. theta energy: -173.311 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2046.943501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.943501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.085891 (E_RNA) where: Base-Base interactions energy: -1510.277 where: short stacking energy: -603.204 Base-Backbone interact. energy: 2.954 local terms energy: -541.763021 where: bonds (distance) C4'-P energy: -102.365 bonds (distance) P-C4' energy: -93.833 flat angles C4'-P-C4' energy: -124.682 flat angles P-C4'-P energy: -65.517 tors. eta vs tors. theta energy: -155.366 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: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1980.130498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.130498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.215174 (E_RNA) where: Base-Base interactions energy: -1411.986 where: short stacking energy: -574.609 Base-Backbone interact. energy: 1.685 local terms energy: -578.913593 where: bonds (distance) C4'-P energy: -112.087 bonds (distance) P-C4' energy: -107.536 flat angles C4'-P-C4' energy: -117.798 flat angles P-C4'-P energy: -81.396 tors. eta vs tors. theta energy: -160.097 Dist. restrs. and SS energy: 9.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1928.157717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.157717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.644317 (E_RNA) where: Base-Base interactions energy: -1400.584 where: short stacking energy: -581.814 Base-Backbone interact. energy: -2.554 local terms energy: -531.506747 where: bonds (distance) C4'-P energy: -97.251 bonds (distance) P-C4' energy: -92.024 flat angles C4'-P-C4' energy: -113.944 flat angles P-C4'-P energy: -74.524 tors. eta vs tors. theta energy: -153.764 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1788.444027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.444027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.167160 (E_RNA) where: Base-Base interactions energy: -1309.842 where: short stacking energy: -547.529 Base-Backbone interact. energy: -2.154 local terms energy: -481.172094 where: bonds (distance) C4'-P energy: -93.096 bonds (distance) P-C4' energy: -82.087 flat angles C4'-P-C4' energy: -103.434 flat angles P-C4'-P energy: -65.903 tors. eta vs tors. theta energy: -136.652 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: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1811.444339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.444339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.628110 (E_RNA) where: Base-Base interactions energy: -1317.313 where: short stacking energy: -536.702 Base-Backbone interact. energy: -0.890 local terms energy: -498.425549 where: bonds (distance) C4'-P energy: -95.320 bonds (distance) P-C4' energy: -82.855 flat angles C4'-P-C4' energy: -118.590 flat angles P-C4'-P energy: -72.390 tors. eta vs tors. theta energy: -129.271 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1674.563647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.563647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.946021 (E_RNA) where: Base-Base interactions energy: -1200.078 where: short stacking energy: -501.227 Base-Backbone interact. energy: 2.867 local terms energy: -484.734775 where: bonds (distance) C4'-P energy: -96.926 bonds (distance) P-C4' energy: -90.063 flat angles C4'-P-C4' energy: -104.544 flat angles P-C4'-P energy: -68.858 tors. eta vs tors. theta energy: -124.344 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1607.403520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.403520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.997339 (E_RNA) where: Base-Base interactions energy: -1175.387 where: short stacking energy: -484.107 Base-Backbone interact. energy: -1.302 local terms energy: -441.307728 where: bonds (distance) C4'-P energy: -82.287 bonds (distance) P-C4' energy: -93.491 flat angles C4'-P-C4' energy: -99.686 flat angles P-C4'-P energy: -58.745 tors. eta vs tors. theta energy: -107.099 Dist. restrs. and SS energy: 10.594 (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: 188 Temperature: 1.350000 Total energy: -1522.677611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.677611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.094866 (E_RNA) where: Base-Base interactions energy: -1078.504 where: short stacking energy: -462.004 Base-Backbone interact. energy: 0.223 local terms energy: -448.814127 where: bonds (distance) C4'-P energy: -83.311 bonds (distance) P-C4' energy: -81.443 flat angles C4'-P-C4' energy: -115.832 flat angles P-C4'-P energy: -63.496 tors. eta vs tors. theta energy: -104.732 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2186.033046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.033046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.081930 (E_RNA) where: Base-Base interactions energy: -1570.630 where: short stacking energy: -666.357 Base-Backbone interact. energy: -2.171 local terms energy: -616.280405 where: bonds (distance) C4'-P energy: -115.915 bonds (distance) P-C4' energy: -106.376 flat angles C4'-P-C4' energy: -127.722 flat angles P-C4'-P energy: -87.653 tors. eta vs tors. theta energy: -178.615 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2153.337496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.337496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.161593 (E_RNA) where: Base-Base interactions energy: -1539.162 where: short stacking energy: -639.105 Base-Backbone interact. energy: -3.807 local terms energy: -611.192796 where: bonds (distance) C4'-P energy: -103.711 bonds (distance) P-C4' energy: -114.568 flat angles C4'-P-C4' energy: -132.603 flat angles P-C4'-P energy: -77.471 tors. eta vs tors. theta energy: -182.838 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2051.284647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.284647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.439431 (E_RNA) where: Base-Base interactions energy: -1508.972 where: short stacking energy: -621.588 Base-Backbone interact. energy: 1.404 local terms energy: -545.871496 where: bonds (distance) C4'-P energy: -96.101 bonds (distance) P-C4' energy: -92.343 flat angles C4'-P-C4' energy: -121.575 flat angles P-C4'-P energy: -82.069 tors. eta vs tors. theta energy: -153.783 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2026.545088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.545088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.652771 (E_RNA) where: Base-Base interactions energy: -1442.907 where: short stacking energy: -619.234 Base-Backbone interact. energy: -1.557 local terms energy: -590.188660 where: bonds (distance) C4'-P energy: -110.049 bonds (distance) P-C4' energy: -102.188 flat angles C4'-P-C4' energy: -137.800 flat angles P-C4'-P energy: -79.140 tors. eta vs tors. theta energy: -161.012 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: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1962.209090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.209090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.109822 (E_RNA) where: Base-Base interactions energy: -1404.494 where: short stacking energy: -587.571 Base-Backbone interact. energy: -0.804 local terms energy: -564.811469 where: bonds (distance) C4'-P energy: -97.304 bonds (distance) P-C4' energy: -98.967 flat angles C4'-P-C4' energy: -117.970 flat angles P-C4'-P energy: -87.000 tors. eta vs tors. theta energy: -163.570 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: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1841.519983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.519983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.679044 (E_RNA) where: Base-Base interactions energy: -1338.550 where: short stacking energy: -534.351 Base-Backbone interact. energy: 1.091 local terms energy: -509.220753 where: bonds (distance) C4'-P energy: -83.895 bonds (distance) P-C4' energy: -92.416 flat angles C4'-P-C4' energy: -116.828 flat angles P-C4'-P energy: -76.016 tors. eta vs tors. theta energy: -140.065 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: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1765.875834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.875834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.230791 (E_RNA) where: Base-Base interactions energy: -1267.712 where: short stacking energy: -504.648 Base-Backbone interact. energy: -1.149 local terms energy: -501.370001 where: bonds (distance) C4'-P energy: -95.653 bonds (distance) P-C4' energy: -101.654 flat angles C4'-P-C4' energy: -110.198 flat angles P-C4'-P energy: -70.512 tors. eta vs tors. theta energy: -123.354 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1647.938853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.938853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.276608 (E_RNA) where: Base-Base interactions energy: -1199.160 where: short stacking energy: -503.241 Base-Backbone interact. energy: 1.115 local terms energy: -456.231471 where: bonds (distance) C4'-P energy: -80.877 bonds (distance) P-C4' energy: -88.691 flat angles C4'-P-C4' energy: -102.559 flat angles P-C4'-P energy: -63.967 tors. eta vs tors. theta energy: -120.138 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1629.346137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.346137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.735367 (E_RNA) where: Base-Base interactions energy: -1161.432 where: short stacking energy: -463.784 Base-Backbone interact. energy: -0.592 local terms energy: -477.710603 where: bonds (distance) C4'-P energy: -90.571 bonds (distance) P-C4' energy: -105.834 flat angles C4'-P-C4' energy: -102.869 flat angles P-C4'-P energy: -66.723 tors. eta vs tors. theta energy: -111.713 Dist. restrs. and SS energy: 10.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1513.384870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.384870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.210405 (E_RNA) where: Base-Base interactions energy: -1075.590 where: short stacking energy: -432.779 Base-Backbone interact. energy: -4.620 local terms energy: -440.000908 where: bonds (distance) C4'-P energy: -82.064 bonds (distance) P-C4' energy: -79.132 flat angles C4'-P-C4' energy: -106.755 flat angles P-C4'-P energy: -68.184 tors. eta vs tors. theta energy: -103.866 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2190.173088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.173088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.708801 (E_RNA) where: Base-Base interactions energy: -1576.423 where: short stacking energy: -670.449 Base-Backbone interact. energy: -3.862 local terms energy: -613.424023 where: bonds (distance) C4'-P energy: -105.903 bonds (distance) P-C4' energy: -104.500 flat angles C4'-P-C4' energy: -129.438 flat angles P-C4'-P energy: -89.554 tors. eta vs tors. theta energy: -184.029 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2113.692756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.692756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.487201 (E_RNA) where: Base-Base interactions energy: -1495.562 where: short stacking energy: -623.042 Base-Backbone interact. energy: 3.677 local terms energy: -622.601587 where: bonds (distance) C4'-P energy: -113.891 bonds (distance) P-C4' energy: -114.274 flat angles C4'-P-C4' energy: -129.205 flat angles P-C4'-P energy: -92.573 tors. eta vs tors. theta energy: -172.659 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2042.499278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.499278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.858481 (E_RNA) where: Base-Base interactions energy: -1478.436 where: short stacking energy: -604.846 Base-Backbone interact. energy: -2.395 local terms energy: -565.027424 where: bonds (distance) C4'-P energy: -115.266 bonds (distance) P-C4' energy: -93.369 flat angles C4'-P-C4' energy: -115.084 flat angles P-C4'-P energy: -86.248 tors. eta vs tors. theta energy: -155.060 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: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2013.012225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.012225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.278307 (E_RNA) where: Base-Base interactions energy: -1441.029 where: short stacking energy: -625.358 Base-Backbone interact. energy: -1.379 local terms energy: -582.870081 where: bonds (distance) C4'-P energy: -109.133 bonds (distance) P-C4' energy: -110.590 flat angles C4'-P-C4' energy: -120.784 flat angles P-C4'-P energy: -78.151 tors. eta vs tors. theta energy: -164.212 Dist. restrs. and SS energy: 12.266 (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: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1939.330807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.330807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.423221 (E_RNA) where: Base-Base interactions energy: -1404.788 where: short stacking energy: -587.802 Base-Backbone interact. energy: -0.479 local terms energy: -538.156393 where: bonds (distance) C4'-P energy: -78.037 bonds (distance) P-C4' energy: -100.668 flat angles C4'-P-C4' energy: -120.906 flat angles P-C4'-P energy: -72.517 tors. eta vs tors. theta energy: -166.028 Dist. restrs. and SS energy: 4.092 (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: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1903.846989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.846989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.760912 (E_RNA) where: Base-Base interactions energy: -1386.253 where: short stacking energy: -565.363 Base-Backbone interact. energy: -0.492 local terms energy: -522.015970 where: bonds (distance) C4'-P energy: -95.043 bonds (distance) P-C4' energy: -97.036 flat angles C4'-P-C4' energy: -108.839 flat angles P-C4'-P energy: -70.887 tors. eta vs tors. theta energy: -150.212 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1723.220820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.220820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.919809 (E_RNA) where: Base-Base interactions energy: -1268.179 where: short stacking energy: -524.532 Base-Backbone interact. energy: -1.353 local terms energy: -459.387678 where: bonds (distance) C4'-P energy: -80.903 bonds (distance) P-C4' energy: -81.371 flat angles C4'-P-C4' energy: -100.152 flat angles P-C4'-P energy: -69.816 tors. eta vs tors. theta energy: -127.146 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1649.078286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.078286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.317228 (E_RNA) where: Base-Base interactions energy: -1190.798 where: short stacking energy: -470.758 Base-Backbone interact. energy: -2.768 local terms energy: -465.751222 where: bonds (distance) C4'-P energy: -90.638 bonds (distance) P-C4' energy: -105.768 flat angles C4'-P-C4' energy: -101.594 flat angles P-C4'-P energy: -60.620 tors. eta vs tors. theta energy: -107.131 Dist. restrs. and SS energy: 10.239 (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: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1601.828814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.828814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.717232 (E_RNA) where: Base-Base interactions energy: -1160.133 where: short stacking energy: -457.095 Base-Backbone interact. energy: -1.615 local terms energy: -456.969242 where: bonds (distance) C4'-P energy: -78.431 bonds (distance) P-C4' energy: -103.498 flat angles C4'-P-C4' energy: -117.744 flat angles P-C4'-P energy: -55.227 tors. eta vs tors. theta energy: -102.070 Dist. restrs. and SS energy: 16.888 (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: 190 Temperature: 1.350000 Total energy: -1536.758846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.758846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.245315 (E_RNA) where: Base-Base interactions energy: -1096.062 where: short stacking energy: -440.066 Base-Backbone interact. energy: -1.388 local terms energy: -443.794764 where: bonds (distance) C4'-P energy: -80.924 bonds (distance) P-C4' energy: -101.629 flat angles C4'-P-C4' energy: -99.330 flat angles P-C4'-P energy: -59.719 tors. eta vs tors. theta energy: -102.193 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2199.954384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.954384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.921883 (E_RNA) where: Base-Base interactions energy: -1587.984 where: short stacking energy: -671.382 Base-Backbone interact. energy: -2.471 local terms energy: -612.467605 where: bonds (distance) C4'-P energy: -98.328 bonds (distance) P-C4' energy: -118.863 flat angles C4'-P-C4' energy: -131.354 flat angles P-C4'-P energy: -84.215 tors. eta vs tors. theta energy: -179.708 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: 191 Temperature: 0.950000 Total energy: -2120.184112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.184112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.671331 (E_RNA) where: Base-Base interactions energy: -1512.081 where: short stacking energy: -626.872 Base-Backbone interact. energy: 0.270 local terms energy: -609.861074 where: bonds (distance) C4'-P energy: -117.927 bonds (distance) P-C4' energy: -103.307 flat angles C4'-P-C4' energy: -130.872 flat angles P-C4'-P energy: -85.535 tors. eta vs tors. theta energy: -172.219 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2014.028756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.028756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.799632 (E_RNA) where: Base-Base interactions energy: -1435.699 where: short stacking energy: -581.662 Base-Backbone interact. energy: -3.335 local terms energy: -578.765865 where: bonds (distance) C4'-P energy: -112.797 bonds (distance) P-C4' energy: -116.209 flat angles C4'-P-C4' energy: -129.005 flat angles P-C4'-P energy: -64.090 tors. eta vs tors. theta energy: -156.665 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: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1970.390734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.390734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.576837 (E_RNA) where: Base-Base interactions energy: -1400.689 where: short stacking energy: -605.202 Base-Backbone interact. energy: -3.825 local terms energy: -574.062575 where: bonds (distance) C4'-P energy: -92.734 bonds (distance) P-C4' energy: -112.921 flat angles C4'-P-C4' energy: -120.176 flat angles P-C4'-P energy: -81.293 tors. eta vs tors. theta energy: -166.938 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: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1923.081178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.081178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.840600 (E_RNA) where: Base-Base interactions energy: -1373.893 where: short stacking energy: -565.170 Base-Backbone interact. energy: 0.663 local terms energy: -556.610554 where: bonds (distance) C4'-P energy: -110.730 bonds (distance) P-C4' energy: -110.435 flat angles C4'-P-C4' energy: -118.381 flat angles P-C4'-P energy: -71.602 tors. eta vs tors. theta energy: -145.463 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: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1900.029980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.029980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.813006 (E_RNA) where: Base-Base interactions energy: -1386.116 where: short stacking energy: -586.250 Base-Backbone interact. energy: -2.486 local terms energy: -517.210405 where: bonds (distance) C4'-P energy: -95.376 bonds (distance) P-C4' energy: -100.545 flat angles C4'-P-C4' energy: -108.119 flat angles P-C4'-P energy: -75.069 tors. eta vs tors. theta energy: -138.102 Dist. restrs. and SS energy: 5.783 (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: 191 Temperature: 1.200000 Total energy: -1690.497659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.497659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.702458 (E_RNA) where: Base-Base interactions energy: -1225.638 where: short stacking energy: -530.427 Base-Backbone interact. energy: 0.978 local terms energy: -471.042143 where: bonds (distance) C4'-P energy: -76.340 bonds (distance) P-C4' energy: -86.100 flat angles C4'-P-C4' energy: -110.821 flat angles P-C4'-P energy: -69.331 tors. eta vs tors. theta energy: -128.450 Dist. restrs. and SS energy: 5.205 (S_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: 191 Temperature: 1.250000 Total energy: -1604.303220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.303220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.979183 (E_RNA) where: Base-Base interactions energy: -1177.749 where: short stacking energy: -493.677 Base-Backbone interact. energy: -0.353 local terms energy: -434.877372 where: bonds (distance) C4'-P energy: -73.515 bonds (distance) P-C4' energy: -76.004 flat angles C4'-P-C4' energy: -103.846 flat angles P-C4'-P energy: -67.746 tors. eta vs tors. theta energy: -113.767 Dist. restrs. and SS energy: 8.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1601.717189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.717189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.562434 (E_RNA) where: Base-Base interactions energy: -1141.645 where: short stacking energy: -450.037 Base-Backbone interact. energy: -2.153 local terms energy: -470.764071 where: bonds (distance) C4'-P energy: -84.392 bonds (distance) P-C4' energy: -100.564 flat angles C4'-P-C4' energy: -105.808 flat angles P-C4'-P energy: -78.804 tors. eta vs tors. theta energy: -101.196 Dist. restrs. and SS energy: 12.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1513.597324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.597324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.137431 (E_RNA) where: Base-Base interactions energy: -1093.577 where: short stacking energy: -464.775 Base-Backbone interact. energy: 4.494 local terms energy: -437.054506 where: bonds (distance) C4'-P energy: -79.811 bonds (distance) P-C4' energy: -95.040 flat angles C4'-P-C4' energy: -91.213 flat angles P-C4'-P energy: -56.872 tors. eta vs tors. theta energy: -114.118 Dist. restrs. and SS energy: 12.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2193.618396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.618396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.067000 (E_RNA) where: Base-Base interactions energy: -1580.439 where: short stacking energy: -664.807 Base-Backbone interact. energy: -1.981 local terms energy: -614.647343 where: bonds (distance) C4'-P energy: -103.249 bonds (distance) P-C4' energy: -112.347 flat angles C4'-P-C4' energy: -127.508 flat angles P-C4'-P energy: -94.233 tors. eta vs tors. theta energy: -177.310 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2116.356974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.356974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.219596 (E_RNA) where: Base-Base interactions energy: -1506.261 where: short stacking energy: -631.201 Base-Backbone interact. energy: -1.856 local terms energy: -610.102612 where: bonds (distance) C4'-P energy: -112.442 bonds (distance) P-C4' energy: -119.030 flat angles C4'-P-C4' energy: -125.499 flat angles P-C4'-P energy: -79.427 tors. eta vs tors. theta energy: -173.705 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: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2040.212910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.212910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.176979 (E_RNA) where: Base-Base interactions energy: -1475.436 where: short stacking energy: -589.696 Base-Backbone interact. energy: -0.644 local terms energy: -565.096408 where: bonds (distance) C4'-P energy: -91.327 bonds (distance) P-C4' energy: -113.546 flat angles C4'-P-C4' energy: -126.590 flat angles P-C4'-P energy: -85.819 tors. eta vs tors. theta energy: -147.814 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: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1961.846557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.846557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.159408 (E_RNA) where: Base-Base interactions energy: -1426.354 where: short stacking energy: -585.263 Base-Backbone interact. energy: 3.385 local terms energy: -543.189939 where: bonds (distance) C4'-P energy: -94.040 bonds (distance) P-C4' energy: -93.123 flat angles C4'-P-C4' energy: -120.789 flat angles P-C4'-P energy: -74.633 tors. eta vs tors. theta energy: -160.605 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1932.557720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.557720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.846019 (E_RNA) where: Base-Base interactions energy: -1390.118 where: short stacking energy: -552.603 Base-Backbone interact. energy: 0.126 local terms energy: -549.853887 where: bonds (distance) C4'-P energy: -102.034 bonds (distance) P-C4' energy: -105.580 flat angles C4'-P-C4' energy: -125.841 flat angles P-C4'-P energy: -69.929 tors. eta vs tors. theta energy: -146.469 Dist. restrs. and SS energy: 7.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1817.021782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.021782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.680527 (E_RNA) where: Base-Base interactions energy: -1311.788 where: short stacking energy: -558.784 Base-Backbone interact. energy: 0.345 local terms energy: -510.237543 where: bonds (distance) C4'-P energy: -97.983 bonds (distance) P-C4' energy: -105.056 flat angles C4'-P-C4' energy: -108.847 flat angles P-C4'-P energy: -62.701 tors. eta vs tors. theta energy: -135.650 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1745.306348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.306348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.691805 (E_RNA) where: Base-Base interactions energy: -1263.811 where: short stacking energy: -532.452 Base-Backbone interact. energy: -1.381 local terms energy: -487.500303 where: bonds (distance) C4'-P energy: -88.406 bonds (distance) P-C4' energy: -84.401 flat angles C4'-P-C4' energy: -108.600 flat angles P-C4'-P energy: -72.589 tors. eta vs tors. theta energy: -133.505 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: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1700.397276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.397276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.643695 (E_RNA) where: Base-Base interactions energy: -1196.611 where: short stacking energy: -491.569 Base-Backbone interact. energy: -2.142 local terms energy: -511.890740 where: bonds (distance) C4'-P energy: -87.495 bonds (distance) P-C4' energy: -98.414 flat angles C4'-P-C4' energy: -118.191 flat angles P-C4'-P energy: -70.389 tors. eta vs tors. theta energy: -137.401 Dist. restrs. and SS energy: 10.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1547.701513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.701513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.052802 (E_RNA) where: Base-Base interactions energy: -1107.905 where: short stacking energy: -461.649 Base-Backbone interact. energy: -0.173 local terms energy: -445.974990 where: bonds (distance) C4'-P energy: -90.653 bonds (distance) P-C4' energy: -88.572 flat angles C4'-P-C4' energy: -97.425 flat angles P-C4'-P energy: -53.495 tors. eta vs tors. theta energy: -115.830 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1518.708108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.708108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.081994 (E_RNA) where: Base-Base interactions energy: -1103.428 where: short stacking energy: -461.806 Base-Backbone interact. energy: -3.102 local terms energy: -427.551877 where: bonds (distance) C4'-P energy: -66.935 bonds (distance) P-C4' energy: -88.248 flat angles C4'-P-C4' energy: -96.877 flat angles P-C4'-P energy: -59.288 tors. eta vs tors. theta energy: -116.204 Dist. restrs. and SS energy: 15.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2204.719164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.719164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.594659 (E_RNA) where: Base-Base interactions energy: -1570.852 where: short stacking energy: -654.087 Base-Backbone interact. energy: 0.973 local terms energy: -638.715503 where: bonds (distance) C4'-P energy: -112.165 bonds (distance) P-C4' energy: -113.847 flat angles C4'-P-C4' energy: -138.186 flat angles P-C4'-P energy: -88.257 tors. eta vs tors. theta energy: -186.261 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: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2128.670065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.670065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.355382 (E_RNA) where: Base-Base interactions energy: -1530.231 where: short stacking energy: -621.955 Base-Backbone interact. energy: -3.234 local terms energy: -596.890390 where: bonds (distance) C4'-P energy: -100.854 bonds (distance) P-C4' energy: -109.367 flat angles C4'-P-C4' energy: -127.238 flat angles P-C4'-P energy: -99.542 tors. eta vs tors. theta energy: -159.889 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: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2043.281624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.281624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.904174 (E_RNA) where: Base-Base interactions energy: -1476.351 where: short stacking energy: -609.758 Base-Backbone interact. energy: -3.156 local terms energy: -566.397979 where: bonds (distance) C4'-P energy: -108.336 bonds (distance) P-C4' energy: -102.976 flat angles C4'-P-C4' energy: -125.606 flat angles P-C4'-P energy: -81.883 tors. eta vs tors. theta energy: -147.597 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1992.177403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.177403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.405172 (E_RNA) where: Base-Base interactions energy: -1459.978 where: short stacking energy: -598.545 Base-Backbone interact. energy: -1.299 local terms energy: -538.127835 where: bonds (distance) C4'-P energy: -99.980 bonds (distance) P-C4' energy: -88.509 flat angles C4'-P-C4' energy: -121.426 flat angles P-C4'-P energy: -71.875 tors. eta vs tors. theta energy: -156.338 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1920.090412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.090412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.132110 (E_RNA) where: Base-Base interactions energy: -1371.408 where: short stacking energy: -568.229 Base-Backbone interact. energy: 1.351 local terms energy: -555.074983 where: bonds (distance) C4'-P energy: -92.027 bonds (distance) P-C4' energy: -109.114 flat angles C4'-P-C4' energy: -116.892 flat angles P-C4'-P energy: -71.122 tors. eta vs tors. theta energy: -165.920 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: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1883.360124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.360124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.075676 (E_RNA) where: Base-Base interactions energy: -1378.376 where: short stacking energy: -565.104 Base-Backbone interact. energy: -3.054 local terms energy: -506.645666 where: bonds (distance) C4'-P energy: -91.290 bonds (distance) P-C4' energy: -91.488 flat angles C4'-P-C4' energy: -108.772 flat angles P-C4'-P energy: -65.265 tors. eta vs tors. theta energy: -149.831 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1741.024702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.024702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.567965 (E_RNA) where: Base-Base interactions energy: -1257.478 where: short stacking energy: -517.751 Base-Backbone interact. energy: -2.931 local terms energy: -485.159675 where: bonds (distance) C4'-P energy: -97.773 bonds (distance) P-C4' energy: -101.077 flat angles C4'-P-C4' energy: -103.348 flat angles P-C4'-P energy: -54.043 tors. eta vs tors. theta energy: -128.918 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1688.373844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.373844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.380722 (E_RNA) where: Base-Base interactions energy: -1200.307 where: short stacking energy: -502.500 Base-Backbone interact. energy: -2.249 local terms energy: -490.825133 where: bonds (distance) C4'-P energy: -87.867 bonds (distance) P-C4' energy: -84.943 flat angles C4'-P-C4' energy: -112.384 flat angles P-C4'-P energy: -73.492 tors. eta vs tors. theta energy: -132.138 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: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1564.987783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.987783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.127381 (E_RNA) where: Base-Base interactions energy: -1140.881 where: short stacking energy: -447.945 Base-Backbone interact. energy: -2.531 local terms energy: -427.715574 where: bonds (distance) C4'-P energy: -77.542 bonds (distance) P-C4' energy: -84.506 flat angles C4'-P-C4' energy: -100.519 flat angles P-C4'-P energy: -58.266 tors. eta vs tors. theta energy: -106.882 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: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1552.811293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.811293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.374708 (E_RNA) where: Base-Base interactions energy: -1115.476 where: short stacking energy: -460.513 Base-Backbone interact. energy: -0.136 local terms energy: -456.763180 where: bonds (distance) C4'-P energy: -97.303 bonds (distance) P-C4' energy: -72.807 flat angles C4'-P-C4' energy: -111.409 flat angles P-C4'-P energy: -53.692 tors. eta vs tors. theta energy: -121.552 Dist. restrs. and SS energy: 19.563 (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: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2200.068894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.068894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.598256 (E_RNA) where: Base-Base interactions energy: -1575.284 where: short stacking energy: -658.100 Base-Backbone interact. energy: -3.455 local terms energy: -622.859115 where: bonds (distance) C4'-P energy: -107.826 bonds (distance) P-C4' energy: -116.817 flat angles C4'-P-C4' energy: -131.978 flat angles P-C4'-P energy: -82.622 tors. eta vs tors. theta energy: -183.616 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2068.090342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.090342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.617910 (E_RNA) where: Base-Base interactions energy: -1481.824 where: short stacking energy: -587.681 Base-Backbone interact. energy: -4.007 local terms energy: -583.786588 where: bonds (distance) C4'-P energy: -121.071 bonds (distance) P-C4' energy: -112.256 flat angles C4'-P-C4' energy: -128.941 flat angles P-C4'-P energy: -72.625 tors. eta vs tors. theta energy: -148.893 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: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2045.099518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.099518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.582100 (E_RNA) where: Base-Base interactions energy: -1482.564 where: short stacking energy: -584.328 Base-Backbone interact. energy: -1.327 local terms energy: -562.691493 where: bonds (distance) C4'-P energy: -94.048 bonds (distance) P-C4' energy: -108.247 flat angles C4'-P-C4' energy: -120.526 flat angles P-C4'-P energy: -88.069 tors. eta vs tors. theta energy: -151.802 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: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2005.737893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.737893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.716571 (E_RNA) where: Base-Base interactions energy: -1411.669 where: short stacking energy: -601.770 Base-Backbone interact. energy: -6.009 local terms energy: -593.039127 where: bonds (distance) C4'-P energy: -101.132 bonds (distance) P-C4' energy: -110.722 flat angles C4'-P-C4' energy: -128.872 flat angles P-C4'-P energy: -83.341 tors. eta vs tors. theta energy: -168.972 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: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1930.749828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.749828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.842418 (E_RNA) where: Base-Base interactions energy: -1386.666 where: short stacking energy: -575.414 Base-Backbone interact. energy: 0.871 local terms energy: -552.046948 where: bonds (distance) C4'-P energy: -91.609 bonds (distance) P-C4' energy: -110.601 flat angles C4'-P-C4' energy: -116.301 flat angles P-C4'-P energy: -72.843 tors. eta vs tors. theta energy: -160.692 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1890.848804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.848804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.519035 (E_RNA) where: Base-Base interactions energy: -1380.414 where: short stacking energy: -574.528 Base-Backbone interact. energy: -0.924 local terms energy: -514.181480 where: bonds (distance) C4'-P energy: -95.183 bonds (distance) P-C4' energy: -104.920 flat angles C4'-P-C4' energy: -96.445 flat angles P-C4'-P energy: -64.589 tors. eta vs tors. theta energy: -153.044 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1731.266192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.266192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.966035 (E_RNA) where: Base-Base interactions energy: -1270.497 where: short stacking energy: -503.370 Base-Backbone interact. energy: 4.225 local terms energy: -470.693928 where: bonds (distance) C4'-P energy: -87.868 bonds (distance) P-C4' energy: -87.680 flat angles C4'-P-C4' energy: -116.659 flat angles P-C4'-P energy: -56.464 tors. eta vs tors. theta energy: -122.023 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1688.173746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.173746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.148403 (E_RNA) where: Base-Base interactions energy: -1195.550 where: short stacking energy: -496.003 Base-Backbone interact. energy: -2.480 local terms energy: -497.118684 where: bonds (distance) C4'-P energy: -89.598 bonds (distance) P-C4' energy: -95.781 flat angles C4'-P-C4' energy: -106.571 flat angles P-C4'-P energy: -82.531 tors. eta vs tors. theta energy: -122.638 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: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1611.185543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.185543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.204991 (E_RNA) where: Base-Base interactions energy: -1182.608 where: short stacking energy: -493.605 Base-Backbone interact. energy: -1.755 local terms energy: -436.841933 where: bonds (distance) C4'-P energy: -81.049 bonds (distance) P-C4' energy: -81.920 flat angles C4'-P-C4' energy: -102.255 flat angles P-C4'-P energy: -50.580 tors. eta vs tors. theta energy: -121.037 Dist. restrs. and SS energy: 10.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1519.437262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.437262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.550102 (E_RNA) where: Base-Base interactions energy: -1082.535 where: short stacking energy: -442.948 Base-Backbone interact. energy: -0.111 local terms energy: -443.904621 where: bonds (distance) C4'-P energy: -106.536 bonds (distance) P-C4' energy: -76.099 flat angles C4'-P-C4' energy: -98.846 flat angles P-C4'-P energy: -70.854 tors. eta vs tors. theta energy: -91.569 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2189.031821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.031821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.681977 (E_RNA) where: Base-Base interactions energy: -1569.624 where: short stacking energy: -659.035 Base-Backbone interact. energy: -2.781 local terms energy: -618.276645 where: bonds (distance) C4'-P energy: -113.236 bonds (distance) P-C4' energy: -115.427 flat angles C4'-P-C4' energy: -126.478 flat angles P-C4'-P energy: -86.007 tors. eta vs tors. theta energy: -177.129 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: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2077.239491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.239491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.314902 (E_RNA) where: Base-Base interactions energy: -1486.041 where: short stacking energy: -598.185 Base-Backbone interact. energy: -1.954 local terms energy: -590.320532 where: bonds (distance) C4'-P energy: -103.159 bonds (distance) P-C4' energy: -116.481 flat angles C4'-P-C4' energy: -115.172 flat angles P-C4'-P energy: -94.123 tors. eta vs tors. theta energy: -161.385 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: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1996.341764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.341764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.997467 (E_RNA) where: Base-Base interactions energy: -1480.630 where: short stacking energy: -605.780 Base-Backbone interact. energy: 0.193 local terms energy: -518.560099 where: bonds (distance) C4'-P energy: -90.894 bonds (distance) P-C4' energy: -106.360 flat angles C4'-P-C4' energy: -119.228 flat angles P-C4'-P energy: -58.584 tors. eta vs tors. theta energy: -143.493 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1961.942208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.942208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.252339 (E_RNA) where: Base-Base interactions energy: -1406.766 where: short stacking energy: -583.916 Base-Backbone interact. energy: 2.602 local terms energy: -563.087824 where: bonds (distance) C4'-P energy: -112.403 bonds (distance) P-C4' energy: -102.924 flat angles C4'-P-C4' energy: -112.000 flat angles P-C4'-P energy: -84.916 tors. eta vs tors. theta energy: -150.844 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1940.887503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.887503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.694501 (E_RNA) where: Base-Base interactions energy: -1397.784 where: short stacking energy: -569.961 Base-Backbone interact. energy: -3.642 local terms energy: -544.268047 where: bonds (distance) C4'-P energy: -97.369 bonds (distance) P-C4' energy: -84.297 flat angles C4'-P-C4' energy: -121.505 flat angles P-C4'-P energy: -81.066 tors. eta vs tors. theta energy: -160.032 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1886.081934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.081934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.926459 (E_RNA) where: Base-Base interactions energy: -1344.024 where: short stacking energy: -554.534 Base-Backbone interact. energy: -2.426 local terms energy: -546.476219 where: bonds (distance) C4'-P energy: -87.992 bonds (distance) P-C4' energy: -101.819 flat angles C4'-P-C4' energy: -124.022 flat angles P-C4'-P energy: -79.655 tors. eta vs tors. theta energy: -152.988 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1759.816027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.816027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.289516 (E_RNA) where: Base-Base interactions energy: -1253.301 where: short stacking energy: -501.259 Base-Backbone interact. energy: -3.860 local terms energy: -509.129238 where: bonds (distance) C4'-P energy: -96.552 bonds (distance) P-C4' energy: -95.937 flat angles C4'-P-C4' energy: -113.471 flat angles P-C4'-P energy: -73.323 tors. eta vs tors. theta energy: -129.846 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: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1668.442717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.442717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.008284 (E_RNA) where: Base-Base interactions energy: -1231.668 where: short stacking energy: -517.982 Base-Backbone interact. energy: 0.304 local terms energy: -446.644174 where: bonds (distance) C4'-P energy: -74.121 bonds (distance) P-C4' energy: -84.261 flat angles C4'-P-C4' energy: -94.338 flat angles P-C4'-P energy: -65.891 tors. eta vs tors. theta energy: -128.033 Dist. restrs. and SS energy: 9.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1590.639627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.639627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.255086 (E_RNA) where: Base-Base interactions energy: -1150.832 where: short stacking energy: -465.436 Base-Backbone interact. energy: -1.469 local terms energy: -449.954472 where: bonds (distance) C4'-P energy: -68.193 bonds (distance) P-C4' energy: -104.034 flat angles C4'-P-C4' energy: -110.689 flat angles P-C4'-P energy: -54.017 tors. eta vs tors. theta energy: -113.021 Dist. restrs. and SS energy: 11.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1491.792607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.792607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.446487 (E_RNA) where: Base-Base interactions energy: -1089.969 where: short stacking energy: -461.629 Base-Backbone interact. energy: -0.562 local terms energy: -412.915629 where: bonds (distance) C4'-P energy: -82.278 bonds (distance) P-C4' energy: -78.860 flat angles C4'-P-C4' energy: -97.051 flat angles P-C4'-P energy: -60.320 tors. eta vs tors. theta energy: -94.407 Dist. restrs. and SS energy: 11.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2183.159037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.159037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.531860 (E_RNA) where: Base-Base interactions energy: -1561.845 where: short stacking energy: -662.315 Base-Backbone interact. energy: -2.777 local terms energy: -620.910155 where: bonds (distance) C4'-P energy: -110.730 bonds (distance) P-C4' energy: -112.372 flat angles C4'-P-C4' energy: -121.522 flat angles P-C4'-P energy: -89.939 tors. eta vs tors. theta energy: -186.347 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2109.474111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.474111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.118313 (E_RNA) where: Base-Base interactions energy: -1504.543 where: short stacking energy: -644.218 Base-Backbone interact. energy: 0.819 local terms energy: -608.394626 where: bonds (distance) C4'-P energy: -101.108 bonds (distance) P-C4' energy: -115.943 flat angles C4'-P-C4' energy: -126.853 flat angles P-C4'-P energy: -88.788 tors. eta vs tors. theta energy: -175.702 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: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2046.933414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.933414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.440932 (E_RNA) where: Base-Base interactions energy: -1470.483 where: short stacking energy: -615.822 Base-Backbone interact. energy: -0.219 local terms energy: -578.738913 where: bonds (distance) C4'-P energy: -106.365 bonds (distance) P-C4' energy: -106.144 flat angles C4'-P-C4' energy: -123.782 flat angles P-C4'-P energy: -81.649 tors. eta vs tors. theta energy: -160.799 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: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1949.854536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.854536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.046042 (E_RNA) where: Base-Base interactions energy: -1388.898 where: short stacking energy: -589.234 Base-Backbone interact. energy: 3.017 local terms energy: -575.165122 where: bonds (distance) C4'-P energy: -103.387 bonds (distance) P-C4' energy: -105.455 flat angles C4'-P-C4' energy: -131.849 flat angles P-C4'-P energy: -75.636 tors. eta vs tors. theta energy: -158.838 Dist. restrs. and SS energy: 11.192 (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: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1938.828535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.828535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.242119 (E_RNA) where: Base-Base interactions energy: -1380.477 where: short stacking energy: -560.069 Base-Backbone interact. energy: -1.774 local terms energy: -562.991010 where: bonds (distance) C4'-P energy: -105.210 bonds (distance) P-C4' energy: -109.327 flat angles C4'-P-C4' energy: -123.931 flat angles P-C4'-P energy: -81.512 tors. eta vs tors. theta energy: -143.011 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1841.603762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.603762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.852733 (E_RNA) where: Base-Base interactions energy: -1302.793 where: short stacking energy: -550.976 Base-Backbone interact. energy: 0.438 local terms energy: -543.497908 where: bonds (distance) C4'-P energy: -96.884 bonds (distance) P-C4' energy: -99.306 flat angles C4'-P-C4' energy: -124.117 flat angles P-C4'-P energy: -73.232 tors. eta vs tors. theta energy: -149.958 Dist. restrs. and SS energy: 4.249 (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: 196 Temperature: 1.200000 Total energy: -1755.268534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.268534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.306367 (E_RNA) where: Base-Base interactions energy: -1287.397 where: short stacking energy: -526.170 Base-Backbone interact. energy: 1.336 local terms energy: -474.246029 where: bonds (distance) C4'-P energy: -85.859 bonds (distance) P-C4' energy: -91.146 flat angles C4'-P-C4' energy: -103.429 flat angles P-C4'-P energy: -64.364 tors. eta vs tors. theta energy: -129.447 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1670.717826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.717826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.302854 (E_RNA) where: Base-Base interactions energy: -1189.844 where: short stacking energy: -483.716 Base-Backbone interact. energy: 3.854 local terms energy: -495.312826 where: bonds (distance) C4'-P energy: -86.367 bonds (distance) P-C4' energy: -88.907 flat angles C4'-P-C4' energy: -111.737 flat angles P-C4'-P energy: -66.363 tors. eta vs tors. theta energy: -141.939 Dist. restrs. and SS energy: 10.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1577.859734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.859734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.827203 (E_RNA) where: Base-Base interactions energy: -1148.826 where: short stacking energy: -454.178 Base-Backbone interact. energy: -1.086 local terms energy: -447.914941 where: bonds (distance) C4'-P energy: -86.657 bonds (distance) P-C4' energy: -84.250 flat angles C4'-P-C4' energy: -106.497 flat angles P-C4'-P energy: -56.495 tors. eta vs tors. theta energy: -114.015 Dist. restrs. and SS energy: 19.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1512.190046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.190046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.247124 (E_RNA) where: Base-Base interactions energy: -1097.920 where: short stacking energy: -475.926 Base-Backbone interact. energy: 0.311 local terms energy: -425.638059 where: bonds (distance) C4'-P energy: -89.252 bonds (distance) P-C4' energy: -87.933 flat angles C4'-P-C4' energy: -73.537 flat angles P-C4'-P energy: -61.712 tors. eta vs tors. theta energy: -113.204 Dist. restrs. and SS energy: 11.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2183.158416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.158416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.137833 (E_RNA) where: Base-Base interactions energy: -1569.417 where: short stacking energy: -651.208 Base-Backbone interact. energy: -2.339 local terms energy: -614.381957 where: bonds (distance) C4'-P energy: -105.677 bonds (distance) P-C4' energy: -103.889 flat angles C4'-P-C4' energy: -134.019 flat angles P-C4'-P energy: -90.616 tors. eta vs tors. theta energy: -180.181 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2109.002065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.002065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.299717 (E_RNA) where: Base-Base interactions energy: -1527.969 where: short stacking energy: -640.417 Base-Backbone interact. energy: -0.814 local terms energy: -581.516320 where: bonds (distance) C4'-P energy: -109.273 bonds (distance) P-C4' energy: -107.783 flat angles C4'-P-C4' energy: -125.097 flat angles P-C4'-P energy: -74.368 tors. eta vs tors. theta energy: -164.995 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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2048.520096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.520096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.658821 (E_RNA) where: Base-Base interactions energy: -1463.049 where: short stacking energy: -592.698 Base-Backbone interact. energy: -2.327 local terms energy: -584.283795 where: bonds (distance) C4'-P energy: -99.743 bonds (distance) P-C4' energy: -107.029 flat angles C4'-P-C4' energy: -121.958 flat angles P-C4'-P energy: -94.900 tors. eta vs tors. theta energy: -160.653 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1961.184377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.184377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.120834 (E_RNA) where: Base-Base interactions energy: -1407.406 where: short stacking energy: -571.111 Base-Backbone interact. energy: -1.679 local terms energy: -559.035593 where: bonds (distance) C4'-P energy: -95.719 bonds (distance) P-C4' energy: -106.437 flat angles C4'-P-C4' energy: -117.533 flat angles P-C4'-P energy: -83.028 tors. eta vs tors. theta energy: -156.319 Dist. restrs. and SS energy: 6.936 (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: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1934.096646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.096646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.984074 (E_RNA) where: Base-Base interactions energy: -1396.614 where: short stacking energy: -569.753 Base-Backbone interact. energy: -0.835 local terms energy: -541.535189 where: bonds (distance) C4'-P energy: -100.934 bonds (distance) P-C4' energy: -93.783 flat angles C4'-P-C4' energy: -125.860 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -152.928 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: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1863.493409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.493409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.067289 (E_RNA) where: Base-Base interactions energy: -1355.386 where: short stacking energy: -569.898 Base-Backbone interact. energy: -2.172 local terms energy: -511.508783 where: bonds (distance) C4'-P energy: -95.205 bonds (distance) P-C4' energy: -86.836 flat angles C4'-P-C4' energy: -114.641 flat angles P-C4'-P energy: -73.680 tors. eta vs tors. theta energy: -141.147 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1719.522715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.522715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.949415 (E_RNA) where: Base-Base interactions energy: -1229.539 where: short stacking energy: -510.901 Base-Backbone interact. energy: -3.063 local terms energy: -496.346692 where: bonds (distance) C4'-P energy: -93.031 bonds (distance) P-C4' energy: -101.574 flat angles C4'-P-C4' energy: -105.138 flat angles P-C4'-P energy: -66.745 tors. eta vs tors. theta energy: -129.859 Dist. restrs. and SS energy: 9.427 (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: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1693.822214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.822214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.576897 (E_RNA) where: Base-Base interactions energy: -1213.449 where: short stacking energy: -478.650 Base-Backbone interact. energy: 0.015 local terms energy: -487.142782 where: bonds (distance) C4'-P energy: -94.990 bonds (distance) P-C4' energy: -94.218 flat angles C4'-P-C4' energy: -112.419 flat angles P-C4'-P energy: -63.940 tors. eta vs tors. theta energy: -121.575 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1597.639345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.639345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.850060 (E_RNA) where: Base-Base interactions energy: -1135.582 where: short stacking energy: -473.590 Base-Backbone interact. energy: -1.775 local terms energy: -469.492720 where: bonds (distance) C4'-P energy: -72.245 bonds (distance) P-C4' energy: -93.957 flat angles C4'-P-C4' energy: -120.237 flat angles P-C4'-P energy: -63.748 tors. eta vs tors. theta energy: -119.306 Dist. restrs. and SS energy: 9.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1504.361388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.361388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.466792 (E_RNA) where: Base-Base interactions energy: -1091.243 where: short stacking energy: -440.221 Base-Backbone interact. energy: -1.442 local terms energy: -415.781602 where: bonds (distance) C4'-P energy: -103.484 bonds (distance) P-C4' energy: -69.865 flat angles C4'-P-C4' energy: -95.699 flat angles P-C4'-P energy: -56.479 tors. eta vs tors. theta energy: -90.254 Dist. restrs. and SS energy: 4.105 (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: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2158.702523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.702523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.605026 (E_RNA) where: Base-Base interactions energy: -1552.595 where: short stacking energy: -650.245 Base-Backbone interact. energy: -1.604 local terms energy: -607.406039 where: bonds (distance) C4'-P energy: -96.823 bonds (distance) P-C4' energy: -110.018 flat angles C4'-P-C4' energy: -133.785 flat angles P-C4'-P energy: -80.441 tors. eta vs tors. theta energy: -186.340 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2111.152620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.152620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.335367 (E_RNA) where: Base-Base interactions energy: -1496.847 where: short stacking energy: -635.900 Base-Backbone interact. energy: -1.895 local terms energy: -615.593116 where: bonds (distance) C4'-P energy: -97.684 bonds (distance) P-C4' energy: -122.287 flat angles C4'-P-C4' energy: -129.783 flat angles P-C4'-P energy: -95.249 tors. eta vs tors. theta energy: -170.590 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2030.836135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.836135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.682138 (E_RNA) where: Base-Base interactions energy: -1456.377 where: short stacking energy: -603.756 Base-Backbone interact. energy: -0.131 local terms energy: -576.174280 where: bonds (distance) C4'-P energy: -86.880 bonds (distance) P-C4' energy: -114.757 flat angles C4'-P-C4' energy: -125.124 flat angles P-C4'-P energy: -80.531 tors. eta vs tors. theta energy: -168.883 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1942.335168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.335168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.736928 (E_RNA) where: Base-Base interactions energy: -1409.386 where: short stacking energy: -582.830 Base-Backbone interact. energy: -3.075 local terms energy: -535.275532 where: bonds (distance) C4'-P energy: -91.565 bonds (distance) P-C4' energy: -96.690 flat angles C4'-P-C4' energy: -127.328 flat angles P-C4'-P energy: -66.288 tors. eta vs tors. theta energy: -153.405 Dist. restrs. and SS energy: 5.402 (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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1908.809098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.809098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.704657 (E_RNA) where: Base-Base interactions energy: -1358.133 where: short stacking energy: -558.572 Base-Backbone interact. energy: -1.771 local terms energy: -554.801007 where: bonds (distance) C4'-P energy: -90.731 bonds (distance) P-C4' energy: -94.864 flat angles C4'-P-C4' energy: -129.449 flat angles P-C4'-P energy: -84.146 tors. eta vs tors. theta energy: -155.611 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: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1865.427035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.427035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.026648 (E_RNA) where: Base-Base interactions energy: -1356.609 where: short stacking energy: -572.922 Base-Backbone interact. energy: -1.788 local terms energy: -513.629248 where: bonds (distance) C4'-P energy: -81.894 bonds (distance) P-C4' energy: -105.773 flat angles C4'-P-C4' energy: -112.853 flat angles P-C4'-P energy: -73.844 tors. eta vs tors. theta energy: -139.266 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: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1752.719894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.719894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.218059 (E_RNA) where: Base-Base interactions energy: -1236.594 where: short stacking energy: -531.208 Base-Backbone interact. energy: -1.799 local terms energy: -524.824529 where: bonds (distance) C4'-P energy: -101.080 bonds (distance) P-C4' energy: -106.029 flat angles C4'-P-C4' energy: -115.365 flat angles P-C4'-P energy: -66.173 tors. eta vs tors. theta energy: -136.178 Dist. restrs. and SS energy: 10.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1660.611743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.611743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.541957 (E_RNA) where: Base-Base interactions energy: -1181.755 where: short stacking energy: -502.554 Base-Backbone interact. energy: 1.709 local terms energy: -496.496700 where: bonds (distance) C4'-P energy: -111.085 bonds (distance) P-C4' energy: -98.743 flat angles C4'-P-C4' energy: -97.451 flat angles P-C4'-P energy: -62.166 tors. eta vs tors. theta energy: -127.052 Dist. restrs. and SS energy: 15.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1607.208578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.208578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.181728 (E_RNA) where: Base-Base interactions energy: -1158.309 where: short stacking energy: -479.538 Base-Backbone interact. energy: -2.186 local terms energy: -455.686518 where: bonds (distance) C4'-P energy: -71.956 bonds (distance) P-C4' energy: -94.949 flat angles C4'-P-C4' energy: -101.807 flat angles P-C4'-P energy: -73.609 tors. eta vs tors. theta energy: -113.365 Dist. restrs. and SS energy: 8.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1545.291821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.291821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.051660 (E_RNA) where: Base-Base interactions energy: -1120.655 where: short stacking energy: -480.361 Base-Backbone interact. energy: 0.033 local terms energy: -431.429089 where: bonds (distance) C4'-P energy: -78.443 bonds (distance) P-C4' energy: -72.880 flat angles C4'-P-C4' energy: -99.720 flat angles P-C4'-P energy: -59.400 tors. eta vs tors. theta energy: -120.985 Dist. restrs. and SS energy: 6.760 (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: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2194.652287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.652287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.708323 (E_RNA) where: Base-Base interactions energy: -1578.885 where: short stacking energy: -656.983 Base-Backbone interact. energy: -2.737 local terms energy: -614.086830 where: bonds (distance) C4'-P energy: -103.852 bonds (distance) P-C4' energy: -114.258 flat angles C4'-P-C4' energy: -135.633 flat angles P-C4'-P energy: -76.744 tors. eta vs tors. theta energy: -183.600 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: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2113.157530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.157530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.235349 (E_RNA) where: Base-Base interactions energy: -1519.975 where: short stacking energy: -635.253 Base-Backbone interact. energy: -1.292 local terms energy: -593.969139 where: bonds (distance) C4'-P energy: -94.201 bonds (distance) P-C4' energy: -117.299 flat angles C4'-P-C4' energy: -124.225 flat angles P-C4'-P energy: -89.432 tors. eta vs tors. theta energy: -168.813 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2034.481634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.481634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.023699 (E_RNA) where: Base-Base interactions energy: -1475.325 where: short stacking energy: -607.268 Base-Backbone interact. energy: -1.710 local terms energy: -558.989174 where: bonds (distance) C4'-P energy: -102.502 bonds (distance) P-C4' energy: -94.228 flat angles C4'-P-C4' energy: -116.884 flat angles P-C4'-P energy: -82.567 tors. eta vs tors. theta energy: -162.807 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1966.144254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.144254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.866948 (E_RNA) where: Base-Base interactions energy: -1395.947 where: short stacking energy: -565.414 Base-Backbone interact. energy: -0.505 local terms energy: -580.415078 where: bonds (distance) C4'-P energy: -115.585 bonds (distance) P-C4' energy: -104.546 flat angles C4'-P-C4' energy: -120.908 flat angles P-C4'-P energy: -86.918 tors. eta vs tors. theta energy: -152.458 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: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1907.374627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.374627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.062394 (E_RNA) where: Base-Base interactions energy: -1335.556 where: short stacking energy: -576.197 Base-Backbone interact. energy: -3.839 local terms energy: -575.666487 where: bonds (distance) C4'-P energy: -104.014 bonds (distance) P-C4' energy: -113.137 flat angles C4'-P-C4' energy: -115.950 flat angles P-C4'-P energy: -82.474 tors. eta vs tors. theta energy: -160.091 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1871.580636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.580636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.787053 (E_RNA) where: Base-Base interactions energy: -1346.191 where: short stacking energy: -588.806 Base-Backbone interact. energy: -0.751 local terms energy: -530.844497 where: bonds (distance) C4'-P energy: -91.415 bonds (distance) P-C4' energy: -101.886 flat angles C4'-P-C4' energy: -112.681 flat angles P-C4'-P energy: -65.620 tors. eta vs tors. theta energy: -159.243 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: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1745.198210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.198210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.800786 (E_RNA) where: Base-Base interactions energy: -1247.539 where: short stacking energy: -512.880 Base-Backbone interact. energy: -4.002 local terms energy: -500.259544 where: bonds (distance) C4'-P energy: -101.238 bonds (distance) P-C4' energy: -105.562 flat angles C4'-P-C4' energy: -106.161 flat angles P-C4'-P energy: -68.455 tors. eta vs tors. theta energy: -118.844 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1669.043039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.043039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.344940 (E_RNA) where: Base-Base interactions energy: -1193.065 where: short stacking energy: -527.749 Base-Backbone interact. energy: 2.891 local terms energy: -484.170322 where: bonds (distance) C4'-P energy: -99.246 bonds (distance) P-C4' energy: -83.338 flat angles C4'-P-C4' energy: -98.644 flat angles P-C4'-P energy: -59.641 tors. eta vs tors. theta energy: -143.300 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1581.570166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.570166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.325079 (E_RNA) where: Base-Base interactions energy: -1127.615 where: short stacking energy: -472.169 Base-Backbone interact. energy: 1.367 local terms energy: -467.076705 where: bonds (distance) C4'-P energy: -85.075 bonds (distance) P-C4' energy: -78.994 flat angles C4'-P-C4' energy: -115.787 flat angles P-C4'-P energy: -78.196 tors. eta vs tors. theta energy: -109.026 Dist. restrs. and SS energy: 11.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1497.636818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.636818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.929219 (E_RNA) where: Base-Base interactions energy: -1079.894 where: short stacking energy: -450.568 Base-Backbone interact. energy: -0.364 local terms energy: -423.671385 where: bonds (distance) C4'-P energy: -79.822 bonds (distance) P-C4' energy: -93.376 flat angles C4'-P-C4' energy: -77.477 flat angles P-C4'-P energy: -56.593 tors. eta vs tors. theta energy: -116.403 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: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2177.799820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.799820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.679846 (E_RNA) where: Base-Base interactions energy: -1545.624 where: short stacking energy: -660.546 Base-Backbone interact. energy: -1.278 local terms energy: -632.777289 where: bonds (distance) C4'-P energy: -113.438 bonds (distance) P-C4' energy: -113.874 flat angles C4'-P-C4' energy: -125.402 flat angles P-C4'-P energy: -96.236 tors. eta vs tors. theta energy: -183.826 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: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2130.726541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.726541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.292020 (E_RNA) where: Base-Base interactions energy: -1542.567 where: short stacking energy: -642.345 Base-Backbone interact. energy: 0.253 local terms energy: -590.978045 where: bonds (distance) C4'-P energy: -110.643 bonds (distance) P-C4' energy: -112.477 flat angles C4'-P-C4' energy: -123.669 flat angles P-C4'-P energy: -75.779 tors. eta vs tors. theta energy: -168.411 Dist. restrs. and SS energy: 2.565 (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: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2033.236819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.236819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.569815 (E_RNA) where: Base-Base interactions energy: -1459.071 where: short stacking energy: -594.795 Base-Backbone interact. energy: -4.202 local terms energy: -572.297396 where: bonds (distance) C4'-P energy: -105.008 bonds (distance) P-C4' energy: -110.440 flat angles C4'-P-C4' energy: -126.570 flat angles P-C4'-P energy: -76.213 tors. eta vs tors. theta energy: -154.066 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: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1970.154206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.154206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.600788 (E_RNA) where: Base-Base interactions energy: -1410.636 where: short stacking energy: -590.080 Base-Backbone interact. energy: -2.262 local terms energy: -565.702293 where: bonds (distance) C4'-P energy: -108.018 bonds (distance) P-C4' energy: -115.136 flat angles C4'-P-C4' energy: -102.730 flat angles P-C4'-P energy: -78.994 tors. eta vs tors. theta energy: -160.824 Dist. restrs. and SS energy: 8.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1888.218315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.218315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.875043 (E_RNA) where: Base-Base interactions energy: -1361.817 where: short stacking energy: -577.334 Base-Backbone interact. energy: -4.810 local terms energy: -527.248921 where: bonds (distance) C4'-P energy: -101.214 bonds (distance) P-C4' energy: -81.173 flat angles C4'-P-C4' energy: -114.960 flat angles P-C4'-P energy: -72.576 tors. eta vs tors. theta energy: -157.327 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1861.707429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.707429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.613297 (E_RNA) where: Base-Base interactions energy: -1348.421 where: short stacking energy: -557.386 Base-Backbone interact. energy: -3.411 local terms energy: -515.781341 where: bonds (distance) C4'-P energy: -97.085 bonds (distance) P-C4' energy: -85.939 flat angles C4'-P-C4' energy: -110.640 flat angles P-C4'-P energy: -77.068 tors. eta vs tors. theta energy: -145.049 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: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1749.904582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.904582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.603051 (E_RNA) where: Base-Base interactions energy: -1247.739 where: short stacking energy: -516.805 Base-Backbone interact. energy: -1.327 local terms energy: -506.536589 where: bonds (distance) C4'-P energy: -99.479 bonds (distance) P-C4' energy: -103.216 flat angles C4'-P-C4' energy: -106.033 flat angles P-C4'-P energy: -74.019 tors. eta vs tors. theta energy: -123.790 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1701.100471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.100471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.184333 (E_RNA) where: Base-Base interactions energy: -1237.575 where: short stacking energy: -518.172 Base-Backbone interact. energy: 2.498 local terms energy: -473.107300 where: bonds (distance) C4'-P energy: -82.086 bonds (distance) P-C4' energy: -106.719 flat angles C4'-P-C4' energy: -88.401 flat angles P-C4'-P energy: -59.493 tors. eta vs tors. theta energy: -136.407 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1595.600188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.600188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.462204 (E_RNA) where: Base-Base interactions energy: -1136.994 where: short stacking energy: -496.216 Base-Backbone interact. energy: -2.848 local terms energy: -467.619804 where: bonds (distance) C4'-P energy: -78.671 bonds (distance) P-C4' energy: -89.691 flat angles C4'-P-C4' energy: -102.728 flat angles P-C4'-P energy: -71.753 tors. eta vs tors. theta energy: -124.777 Dist. restrs. and SS energy: 11.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1529.508466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.508466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.256346 (E_RNA) where: Base-Base interactions energy: -1099.909 where: short stacking energy: -468.436 Base-Backbone interact. energy: -2.203 local terms energy: -430.143987 where: bonds (distance) C4'-P energy: -80.370 bonds (distance) P-C4' energy: -97.907 flat angles C4'-P-C4' energy: -88.026 flat angles P-C4'-P energy: -57.798 tors. eta vs tors. theta energy: -106.043 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2186.631223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.631223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.191388 (E_RNA) where: Base-Base interactions energy: -1550.605 where: short stacking energy: -638.507 Base-Backbone interact. energy: -2.909 local terms energy: -635.677774 where: bonds (distance) C4'-P energy: -116.907 bonds (distance) P-C4' energy: -125.770 flat angles C4'-P-C4' energy: -126.523 flat angles P-C4'-P energy: -89.892 tors. eta vs tors. theta energy: -176.586 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: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2141.902962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.902962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.204786 (E_RNA) where: Base-Base interactions energy: -1554.138 where: short stacking energy: -639.351 Base-Backbone interact. energy: -1.842 local terms energy: -589.224212 where: bonds (distance) C4'-P energy: -99.750 bonds (distance) P-C4' energy: -113.195 flat angles C4'-P-C4' energy: -122.246 flat angles P-C4'-P energy: -85.674 tors. eta vs tors. theta energy: -168.359 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2028.601659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.601659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.386290 (E_RNA) where: Base-Base interactions energy: -1460.628 where: short stacking energy: -589.712 Base-Backbone interact. energy: -0.930 local terms energy: -569.828368 where: bonds (distance) C4'-P energy: -99.232 bonds (distance) P-C4' energy: -106.607 flat angles C4'-P-C4' energy: -124.947 flat angles P-C4'-P energy: -79.918 tors. eta vs tors. theta energy: -159.125 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: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1995.918069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.918069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.957223 (E_RNA) where: Base-Base interactions energy: -1432.529 where: short stacking energy: -598.267 Base-Backbone interact. energy: 5.008 local terms energy: -579.436235 where: bonds (distance) C4'-P energy: -105.304 bonds (distance) P-C4' energy: -108.890 flat angles C4'-P-C4' energy: -121.143 flat angles P-C4'-P energy: -83.500 tors. eta vs tors. theta energy: -160.600 Dist. restrs. and SS energy: 11.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1922.188563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.188563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.979201 (E_RNA) where: Base-Base interactions energy: -1405.928 where: short stacking energy: -587.170 Base-Backbone interact. energy: -2.038 local terms energy: -522.013085 where: bonds (distance) C4'-P energy: -93.694 bonds (distance) P-C4' energy: -96.532 flat angles C4'-P-C4' energy: -114.344 flat angles P-C4'-P energy: -69.496 tors. eta vs tors. theta energy: -147.948 Dist. restrs. and SS energy: 7.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1871.167275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.167275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.636678 (E_RNA) where: Base-Base interactions energy: -1359.591 where: short stacking energy: -569.984 Base-Backbone interact. energy: 6.616 local terms energy: -522.661563 where: bonds (distance) C4'-P energy: -101.473 bonds (distance) P-C4' energy: -91.288 flat angles C4'-P-C4' energy: -112.964 flat angles P-C4'-P energy: -68.214 tors. eta vs tors. theta energy: -148.723 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1757.436954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.436954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.647079 (E_RNA) where: Base-Base interactions energy: -1280.799 where: short stacking energy: -522.508 Base-Backbone interact. energy: -4.616 local terms energy: -476.231666 where: bonds (distance) C4'-P energy: -84.541 bonds (distance) P-C4' energy: -82.821 flat angles C4'-P-C4' energy: -109.551 flat angles P-C4'-P energy: -61.168 tors. eta vs tors. theta energy: -138.151 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1680.151745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.151745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.325223 (E_RNA) where: Base-Base interactions energy: -1195.947 where: short stacking energy: -488.922 Base-Backbone interact. energy: 0.523 local terms energy: -489.901820 where: bonds (distance) C4'-P energy: -89.785 bonds (distance) P-C4' energy: -104.628 flat angles C4'-P-C4' energy: -109.495 flat angles P-C4'-P energy: -70.274 tors. eta vs tors. theta energy: -115.720 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: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1596.076764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.076764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.138666 (E_RNA) where: Base-Base interactions energy: -1121.446 where: short stacking energy: -479.046 Base-Backbone interact. energy: -4.086 local terms energy: -482.606630 where: bonds (distance) C4'-P energy: -90.619 bonds (distance) P-C4' energy: -95.922 flat angles C4'-P-C4' energy: -96.746 flat angles P-C4'-P energy: -71.396 tors. eta vs tors. theta energy: -127.924 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: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1519.633689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.633689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.803428 (E_RNA) where: Base-Base interactions energy: -1074.288 where: short stacking energy: -452.607 Base-Backbone interact. energy: 2.333 local terms energy: -456.847928 where: bonds (distance) C4'-P energy: -84.679 bonds (distance) P-C4' energy: -87.053 flat angles C4'-P-C4' energy: -104.635 flat angles P-C4'-P energy: -67.471 tors. eta vs tors. theta energy: -113.010 Dist. restrs. and SS energy: 9.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2206.601053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.601053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.558686 (E_RNA) where: Base-Base interactions energy: -1595.217 where: short stacking energy: -675.114 Base-Backbone interact. energy: -2.100 local terms energy: -611.241379 where: bonds (distance) C4'-P energy: -115.619 bonds (distance) P-C4' energy: -104.464 flat angles C4'-P-C4' energy: -120.568 flat angles P-C4'-P energy: -88.909 tors. eta vs tors. theta energy: -181.682 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2117.374600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.374600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.224200 (E_RNA) where: Base-Base interactions energy: -1526.164 where: short stacking energy: -631.577 Base-Backbone interact. energy: -4.390 local terms energy: -589.670188 where: bonds (distance) C4'-P energy: -101.445 bonds (distance) P-C4' energy: -107.423 flat angles C4'-P-C4' energy: -124.186 flat angles P-C4'-P energy: -84.412 tors. eta vs tors. theta energy: -172.205 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2051.530783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.530783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.046328 (E_RNA) where: Base-Base interactions energy: -1499.114 where: short stacking energy: -614.453 Base-Backbone interact. energy: -0.874 local terms energy: -553.058628 where: bonds (distance) C4'-P energy: -86.551 bonds (distance) P-C4' energy: -104.665 flat angles C4'-P-C4' energy: -123.754 flat angles P-C4'-P energy: -77.189 tors. eta vs tors. theta energy: -160.900 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: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1941.148859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.148859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.319695 (E_RNA) where: Base-Base interactions energy: -1401.275 where: short stacking energy: -571.495 Base-Backbone interact. energy: -2.046 local terms energy: -547.999091 where: bonds (distance) C4'-P energy: -105.161 bonds (distance) P-C4' energy: -100.717 flat angles C4'-P-C4' energy: -127.367 flat angles P-C4'-P energy: -71.529 tors. eta vs tors. theta energy: -143.226 Dist. restrs. and SS energy: 10.171 (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: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1911.729871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.729871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.752135 (E_RNA) where: Base-Base interactions energy: -1352.483 where: short stacking energy: -565.385 Base-Backbone interact. energy: -3.118 local terms energy: -562.151534 where: bonds (distance) C4'-P energy: -103.691 bonds (distance) P-C4' energy: -110.421 flat angles C4'-P-C4' energy: -121.423 flat angles P-C4'-P energy: -71.891 tors. eta vs tors. theta energy: -154.725 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1874.487256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.487256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.728966 (E_RNA) where: Base-Base interactions energy: -1345.395 where: short stacking energy: -570.468 Base-Backbone interact. energy: -2.855 local terms energy: -536.478967 where: bonds (distance) C4'-P energy: -97.880 bonds (distance) P-C4' energy: -97.769 flat angles C4'-P-C4' energy: -114.816 flat angles P-C4'-P energy: -68.657 tors. eta vs tors. theta energy: -157.357 Dist. restrs. and SS energy: 10.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1728.179614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.179614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.058308 (E_RNA) where: Base-Base interactions energy: -1212.900 where: short stacking energy: -505.625 Base-Backbone interact. energy: -3.058 local terms energy: -517.100325 where: bonds (distance) C4'-P energy: -100.516 bonds (distance) P-C4' energy: -102.783 flat angles C4'-P-C4' energy: -116.671 flat angles P-C4'-P energy: -72.513 tors. eta vs tors. theta energy: -124.618 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1652.719222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.719222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.250659 (E_RNA) where: Base-Base interactions energy: -1199.038 where: short stacking energy: -497.690 Base-Backbone interact. energy: -3.785 local terms energy: -456.427159 where: bonds (distance) C4'-P energy: -81.468 bonds (distance) P-C4' energy: -75.133 flat angles C4'-P-C4' energy: -115.346 flat angles P-C4'-P energy: -61.933 tors. eta vs tors. theta energy: -122.547 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1564.832599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.832599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.664143 (E_RNA) where: Base-Base interactions energy: -1108.847 where: short stacking energy: -448.209 Base-Backbone interact. energy: 0.143 local terms energy: -461.960034 where: bonds (distance) C4'-P energy: -96.454 bonds (distance) P-C4' energy: -95.137 flat angles C4'-P-C4' energy: -97.628 flat angles P-C4'-P energy: -68.151 tors. eta vs tors. theta energy: -104.589 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1551.250698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.250698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.166903 (E_RNA) where: Base-Base interactions energy: -1130.903 where: short stacking energy: -484.800 Base-Backbone interact. energy: -3.100 local terms energy: -428.163417 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -86.865 flat angles C4'-P-C4' energy: -101.272 flat angles P-C4'-P energy: -69.388 tors. eta vs tors. theta energy: -118.726 Dist. restrs. and SS energy: 10.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2174.166997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.166997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.255655 (E_RNA) where: Base-Base interactions energy: -1563.099 where: short stacking energy: -670.608 Base-Backbone interact. energy: 0.103 local terms energy: -613.259042 where: bonds (distance) C4'-P energy: -100.586 bonds (distance) P-C4' energy: -105.958 flat angles C4'-P-C4' energy: -137.656 flat angles P-C4'-P energy: -82.985 tors. eta vs tors. theta energy: -186.074 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2133.917710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.917710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.041538 (E_RNA) where: Base-Base interactions energy: -1548.694 where: short stacking energy: -646.273 Base-Backbone interact. energy: 1.188 local terms energy: -588.535640 where: bonds (distance) C4'-P energy: -95.688 bonds (distance) P-C4' energy: -110.154 flat angles C4'-P-C4' energy: -123.832 flat angles P-C4'-P energy: -89.403 tors. eta vs tors. theta energy: -169.459 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2072.588116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.588116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.829131 (E_RNA) where: Base-Base interactions energy: -1499.504 where: short stacking energy: -622.293 Base-Backbone interact. energy: -1.851 local terms energy: -573.473880 where: bonds (distance) C4'-P energy: -101.339 bonds (distance) P-C4' energy: -107.888 flat angles C4'-P-C4' energy: -114.992 flat angles P-C4'-P energy: -82.331 tors. eta vs tors. theta energy: -166.924 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1995.681073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.681073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.578809 (E_RNA) where: Base-Base interactions energy: -1464.255 where: short stacking energy: -603.230 Base-Backbone interact. energy: -1.433 local terms energy: -535.890013 where: bonds (distance) C4'-P energy: -91.713 bonds (distance) P-C4' energy: -87.888 flat angles C4'-P-C4' energy: -129.045 flat angles P-C4'-P energy: -69.725 tors. eta vs tors. theta energy: -157.519 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: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1941.201061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.201061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.254126 (E_RNA) where: Base-Base interactions energy: -1394.947 where: short stacking energy: -585.666 Base-Backbone interact. energy: -0.060 local terms energy: -553.247288 where: bonds (distance) C4'-P energy: -102.619 bonds (distance) P-C4' energy: -113.647 flat angles C4'-P-C4' energy: -114.137 flat angles P-C4'-P energy: -75.895 tors. eta vs tors. theta energy: -146.949 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: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1867.822278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.822278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.897469 (E_RNA) where: Base-Base interactions energy: -1360.723 where: short stacking energy: -558.833 Base-Backbone interact. energy: 0.059 local terms energy: -511.233159 where: bonds (distance) C4'-P energy: -96.451 bonds (distance) P-C4' energy: -91.108 flat angles C4'-P-C4' energy: -110.624 flat angles P-C4'-P energy: -67.275 tors. eta vs tors. theta energy: -145.774 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1721.290784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.290784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.786346 (E_RNA) where: Base-Base interactions energy: -1224.785 where: short stacking energy: -544.191 Base-Backbone interact. energy: -2.387 local terms energy: -499.614334 where: bonds (distance) C4'-P energy: -80.334 bonds (distance) P-C4' energy: -105.384 flat angles C4'-P-C4' energy: -110.370 flat angles P-C4'-P energy: -63.950 tors. eta vs tors. theta energy: -139.577 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: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1610.654291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.654291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.467546 (E_RNA) where: Base-Base interactions energy: -1157.638 where: short stacking energy: -505.420 Base-Backbone interact. energy: -3.045 local terms energy: -458.784915 where: bonds (distance) C4'-P energy: -97.700 bonds (distance) P-C4' energy: -98.542 flat angles C4'-P-C4' energy: -100.054 flat angles P-C4'-P energy: -46.900 tors. eta vs tors. theta energy: -115.588 Dist. restrs. and SS energy: 8.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1607.779120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.779120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.477457 (E_RNA) where: Base-Base interactions energy: -1162.942 where: short stacking energy: -458.060 Base-Backbone interact. energy: 4.197 local terms energy: -458.731909 where: bonds (distance) C4'-P energy: -89.109 bonds (distance) P-C4' energy: -86.715 flat angles C4'-P-C4' energy: -103.848 flat angles P-C4'-P energy: -58.371 tors. eta vs tors. theta energy: -120.690 Dist. restrs. and SS energy: 9.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1574.691675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.691675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.139433 (E_RNA) where: Base-Base interactions energy: -1138.910 where: short stacking energy: -467.470 Base-Backbone interact. energy: -2.030 local terms energy: -445.199104 where: bonds (distance) C4'-P energy: -73.544 bonds (distance) P-C4' energy: -92.446 flat angles C4'-P-C4' energy: -111.386 flat angles P-C4'-P energy: -53.589 tors. eta vs tors. theta energy: -114.234 Dist. restrs. and SS energy: 11.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2167.632332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.632332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.352038 (E_RNA) where: Base-Base interactions energy: -1550.741 where: short stacking energy: -655.631 Base-Backbone interact. energy: -1.906 local terms energy: -616.705275 where: bonds (distance) C4'-P energy: -110.580 bonds (distance) P-C4' energy: -117.049 flat angles C4'-P-C4' energy: -119.566 flat angles P-C4'-P energy: -85.035 tors. eta vs tors. theta energy: -184.475 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2121.116480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.116480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.990218 (E_RNA) where: Base-Base interactions energy: -1519.614 where: short stacking energy: -621.309 Base-Backbone interact. energy: -2.181 local terms energy: -602.195480 where: bonds (distance) C4'-P energy: -109.499 bonds (distance) P-C4' energy: -105.216 flat angles C4'-P-C4' energy: -125.371 flat angles P-C4'-P energy: -89.270 tors. eta vs tors. theta energy: -172.840 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2068.714767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.714767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.858362 (E_RNA) where: Base-Base interactions energy: -1499.219 where: short stacking energy: -618.459 Base-Backbone interact. energy: -3.522 local terms energy: -569.117303 where: bonds (distance) C4'-P energy: -95.562 bonds (distance) P-C4' energy: -112.904 flat angles C4'-P-C4' energy: -118.727 flat angles P-C4'-P energy: -81.914 tors. eta vs tors. theta energy: -160.010 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: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1977.432386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.432386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.165920 (E_RNA) where: Base-Base interactions energy: -1414.721 where: short stacking energy: -597.388 Base-Backbone interact. energy: 2.263 local terms energy: -569.708235 where: bonds (distance) C4'-P energy: -114.508 bonds (distance) P-C4' energy: -100.859 flat angles C4'-P-C4' energy: -120.533 flat angles P-C4'-P energy: -82.427 tors. eta vs tors. theta energy: -151.380 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1916.744472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.744472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.415154 (E_RNA) where: Base-Base interactions energy: -1413.272 where: short stacking energy: -586.277 Base-Backbone interact. energy: 0.614 local terms energy: -507.757248 where: bonds (distance) C4'-P energy: -81.765 bonds (distance) P-C4' energy: -94.372 flat angles C4'-P-C4' energy: -104.536 flat angles P-C4'-P energy: -76.739 tors. eta vs tors. theta energy: -150.345 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: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1856.655730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.655730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.053236 (E_RNA) where: Base-Base interactions energy: -1346.714 where: short stacking energy: -559.008 Base-Backbone interact. energy: 0.691 local terms energy: -518.029736 where: bonds (distance) C4'-P energy: -96.563 bonds (distance) P-C4' energy: -97.985 flat angles C4'-P-C4' energy: -119.400 flat angles P-C4'-P energy: -71.392 tors. eta vs tors. theta energy: -132.690 Dist. restrs. and SS energy: 7.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1738.849871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.849871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.202305 (E_RNA) where: Base-Base interactions energy: -1260.369 where: short stacking energy: -540.018 Base-Backbone interact. energy: -1.515 local terms energy: -484.318107 where: bonds (distance) C4'-P energy: -64.538 bonds (distance) P-C4' energy: -103.842 flat angles C4'-P-C4' energy: -107.665 flat angles P-C4'-P energy: -65.583 tors. eta vs tors. theta energy: -142.690 Dist. restrs. and SS energy: 7.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1633.044576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.044576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.574473 (E_RNA) where: Base-Base interactions energy: -1158.575 where: short stacking energy: -503.346 Base-Backbone interact. energy: -2.418 local terms energy: -479.581441 where: bonds (distance) C4'-P energy: -86.365 bonds (distance) P-C4' energy: -85.513 flat angles C4'-P-C4' energy: -112.792 flat angles P-C4'-P energy: -69.403 tors. eta vs tors. theta energy: -125.509 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1642.570993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.570993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.629074 (E_RNA) where: Base-Base interactions energy: -1178.862 where: short stacking energy: -492.690 Base-Backbone interact. energy: 2.447 local terms energy: -472.214156 where: bonds (distance) C4'-P energy: -87.249 bonds (distance) P-C4' energy: -91.487 flat angles C4'-P-C4' energy: -103.874 flat angles P-C4'-P energy: -59.916 tors. eta vs tors. theta energy: -129.688 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1575.139010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.139010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.703101 (E_RNA) where: Base-Base interactions energy: -1132.848 where: short stacking energy: -470.297 Base-Backbone interact. energy: -1.689 local terms energy: -454.165395 where: bonds (distance) C4'-P energy: -74.796 bonds (distance) P-C4' energy: -88.326 flat angles C4'-P-C4' energy: -105.734 flat angles P-C4'-P energy: -62.042 tors. eta vs tors. theta energy: -123.267 Dist. restrs. and SS energy: 13.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2180.302482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.302482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.511962 (E_RNA) where: Base-Base interactions energy: -1563.883 where: short stacking energy: -645.599 Base-Backbone interact. energy: 2.258 local terms energy: -620.886269 where: bonds (distance) C4'-P energy: -103.776 bonds (distance) P-C4' energy: -112.245 flat angles C4'-P-C4' energy: -139.200 flat angles P-C4'-P energy: -95.266 tors. eta vs tors. theta energy: -170.399 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2101.425177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.425177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.763784 (E_RNA) where: Base-Base interactions energy: -1497.597 where: short stacking energy: -627.041 Base-Backbone interact. energy: -0.672 local terms energy: -604.495026 where: bonds (distance) C4'-P energy: -102.445 bonds (distance) P-C4' energy: -110.432 flat angles C4'-P-C4' energy: -124.833 flat angles P-C4'-P energy: -94.394 tors. eta vs tors. theta energy: -172.390 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: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2094.964531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.964531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.849956 (E_RNA) where: Base-Base interactions energy: -1484.889 where: short stacking energy: -592.557 Base-Backbone interact. energy: -2.450 local terms energy: -609.510880 where: bonds (distance) C4'-P energy: -113.650 bonds (distance) P-C4' energy: -109.336 flat angles C4'-P-C4' energy: -128.282 flat angles P-C4'-P energy: -93.268 tors. eta vs tors. theta energy: -164.975 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: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1971.378361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.378361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.341318 (E_RNA) where: Base-Base interactions energy: -1414.591 where: short stacking energy: -588.722 Base-Backbone interact. energy: 1.623 local terms energy: -569.373174 where: bonds (distance) C4'-P energy: -97.368 bonds (distance) P-C4' energy: -121.134 flat angles C4'-P-C4' energy: -121.726 flat angles P-C4'-P energy: -80.983 tors. eta vs tors. theta energy: -148.162 Dist. restrs. and SS energy: 10.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1904.561309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.561309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.210699 (E_RNA) where: Base-Base interactions energy: -1360.752 where: short stacking energy: -554.922 Base-Backbone interact. energy: -1.365 local terms energy: -551.094271 where: bonds (distance) C4'-P energy: -95.817 bonds (distance) P-C4' energy: -100.155 flat angles C4'-P-C4' energy: -118.716 flat angles P-C4'-P energy: -78.492 tors. eta vs tors. theta energy: -157.913 Dist. restrs. and SS energy: 8.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1886.476668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.476668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.922658 (E_RNA) where: Base-Base interactions energy: -1356.159 where: short stacking energy: -552.592 Base-Backbone interact. energy: -1.452 local terms energy: -537.311538 where: bonds (distance) C4'-P energy: -98.572 bonds (distance) P-C4' energy: -118.651 flat angles C4'-P-C4' energy: -123.251 flat angles P-C4'-P energy: -60.943 tors. eta vs tors. theta energy: -135.894 Dist. restrs. and SS energy: 8.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1761.532268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.532268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.861426 (E_RNA) where: Base-Base interactions energy: -1269.092 where: short stacking energy: -543.549 Base-Backbone interact. energy: 2.375 local terms energy: -501.144669 where: bonds (distance) C4'-P energy: -81.953 bonds (distance) P-C4' energy: -95.499 flat angles C4'-P-C4' energy: -114.982 flat angles P-C4'-P energy: -73.969 tors. eta vs tors. theta energy: -134.742 Dist. restrs. and SS energy: 6.329 (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: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1701.594308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.594308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.582785 (E_RNA) where: Base-Base interactions energy: -1218.009 where: short stacking energy: -507.142 Base-Backbone interact. energy: -0.646 local terms energy: -491.927954 where: bonds (distance) C4'-P energy: -84.044 bonds (distance) P-C4' energy: -94.960 flat angles C4'-P-C4' energy: -114.426 flat angles P-C4'-P energy: -59.808 tors. eta vs tors. theta energy: -138.689 Dist. restrs. and SS energy: 8.988 (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: 205 Temperature: 1.300000 Total energy: -1584.000259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.000259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.576261 (E_RNA) where: Base-Base interactions energy: -1142.080 where: short stacking energy: -474.999 Base-Backbone interact. energy: 0.583 local terms energy: -450.078625 where: bonds (distance) C4'-P energy: -77.278 bonds (distance) P-C4' energy: -96.170 flat angles C4'-P-C4' energy: -101.447 flat angles P-C4'-P energy: -58.201 tors. eta vs tors. theta energy: -116.982 Dist. restrs. and SS energy: 7.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1546.677292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.677292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.671305 (E_RNA) where: Base-Base interactions energy: -1098.048 where: short stacking energy: -449.015 Base-Backbone interact. energy: -2.572 local terms energy: -457.050855 where: bonds (distance) C4'-P energy: -85.788 bonds (distance) P-C4' energy: -103.257 flat angles C4'-P-C4' energy: -102.361 flat angles P-C4'-P energy: -57.366 tors. eta vs tors. theta energy: -108.279 Dist. restrs. and SS energy: 10.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2181.747434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.747434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.642497 (E_RNA) where: Base-Base interactions energy: -1556.925 where: short stacking energy: -646.482 Base-Backbone interact. energy: -2.106 local terms energy: -624.610974 where: bonds (distance) C4'-P energy: -126.742 bonds (distance) P-C4' energy: -112.619 flat angles C4'-P-C4' energy: -121.006 flat angles P-C4'-P energy: -91.863 tors. eta vs tors. theta energy: -172.381 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2097.646668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.646668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.138164 (E_RNA) where: Base-Base interactions energy: -1505.900 where: short stacking energy: -627.402 Base-Backbone interact. energy: -2.370 local terms energy: -590.868612 where: bonds (distance) C4'-P energy: -108.930 bonds (distance) P-C4' energy: -106.939 flat angles C4'-P-C4' energy: -129.547 flat angles P-C4'-P energy: -81.486 tors. eta vs tors. theta energy: -163.967 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2081.093153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.093153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.091359 (E_RNA) where: Base-Base interactions energy: -1488.612 where: short stacking energy: -621.673 Base-Backbone interact. energy: 0.691 local terms energy: -594.170081 where: bonds (distance) C4'-P energy: -106.771 bonds (distance) P-C4' energy: -100.223 flat angles C4'-P-C4' energy: -126.211 flat angles P-C4'-P energy: -84.145 tors. eta vs tors. theta energy: -176.819 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: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1931.925228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.925228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.462580 (E_RNA) where: Base-Base interactions energy: -1378.165 where: short stacking energy: -574.763 Base-Backbone interact. energy: -2.926 local terms energy: -560.371661 where: bonds (distance) C4'-P energy: -107.319 bonds (distance) P-C4' energy: -114.688 flat angles C4'-P-C4' energy: -118.556 flat angles P-C4'-P energy: -75.978 tors. eta vs tors. theta energy: -143.831 Dist. restrs. and SS energy: 9.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1949.317904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.317904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.291208 (E_RNA) where: Base-Base interactions energy: -1416.825 where: short stacking energy: -581.044 Base-Backbone interact. energy: -0.352 local terms energy: -540.114216 where: bonds (distance) C4'-P energy: -96.648 bonds (distance) P-C4' energy: -99.840 flat angles C4'-P-C4' energy: -118.972 flat angles P-C4'-P energy: -80.542 tors. eta vs tors. theta energy: -144.112 Dist. restrs. and SS energy: 7.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1834.871543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.871543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.470431 (E_RNA) where: Base-Base interactions energy: -1314.415 where: short stacking energy: -575.112 Base-Backbone interact. energy: -1.206 local terms energy: -526.849163 where: bonds (distance) C4'-P energy: -87.937 bonds (distance) P-C4' energy: -91.550 flat angles C4'-P-C4' energy: -130.036 flat angles P-C4'-P energy: -60.715 tors. eta vs tors. theta energy: -156.611 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1765.954223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.954223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.062120 (E_RNA) where: Base-Base interactions energy: -1255.296 where: short stacking energy: -514.524 Base-Backbone interact. energy: 1.842 local terms energy: -518.608204 where: bonds (distance) C4'-P energy: -96.542 bonds (distance) P-C4' energy: -98.726 flat angles C4'-P-C4' energy: -115.107 flat angles P-C4'-P energy: -74.590 tors. eta vs tors. theta energy: -133.642 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1653.054106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.054106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.470364 (E_RNA) where: Base-Base interactions energy: -1173.097 where: short stacking energy: -494.951 Base-Backbone interact. energy: 1.472 local terms energy: -487.845817 where: bonds (distance) C4'-P energy: -80.181 bonds (distance) P-C4' energy: -95.120 flat angles C4'-P-C4' energy: -98.539 flat angles P-C4'-P energy: -77.563 tors. eta vs tors. theta energy: -136.442 Dist. restrs. and SS energy: 6.416 (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: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1605.713271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.713271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.382499 (E_RNA) where: Base-Base interactions energy: -1138.736 where: short stacking energy: -485.027 Base-Backbone interact. energy: 0.142 local terms energy: -475.787821 where: bonds (distance) C4'-P energy: -85.425 bonds (distance) P-C4' energy: -91.450 flat angles C4'-P-C4' energy: -108.843 flat angles P-C4'-P energy: -65.113 tors. eta vs tors. theta energy: -124.957 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: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1529.109165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.109165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.969424 (E_RNA) where: Base-Base interactions energy: -1095.554 where: short stacking energy: -451.235 Base-Backbone interact. energy: 2.484 local terms energy: -443.899273 where: bonds (distance) C4'-P energy: -89.381 bonds (distance) P-C4' energy: -83.347 flat angles C4'-P-C4' energy: -94.208 flat angles P-C4'-P energy: -68.834 tors. eta vs tors. theta energy: -108.129 Dist. restrs. and SS energy: 7.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2205.169935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.169935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.233157 (E_RNA) where: Base-Base interactions energy: -1573.200 where: short stacking energy: -655.690 Base-Backbone interact. energy: -2.267 local terms energy: -632.766424 where: bonds (distance) C4'-P energy: -100.447 bonds (distance) P-C4' energy: -125.872 flat angles C4'-P-C4' energy: -133.243 flat angles P-C4'-P energy: -90.795 tors. eta vs tors. theta energy: -182.408 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2151.453184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.453184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.932372 (E_RNA) where: Base-Base interactions energy: -1545.584 where: short stacking energy: -634.376 Base-Backbone interact. energy: 1.460 local terms energy: -609.808409 where: bonds (distance) C4'-P energy: -105.945 bonds (distance) P-C4' energy: -104.223 flat angles C4'-P-C4' energy: -129.231 flat angles P-C4'-P energy: -106.264 tors. eta vs tors. theta energy: -164.145 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: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2063.202351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.202351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.684298 (E_RNA) where: Base-Base interactions energy: -1487.127 where: short stacking energy: -600.656 Base-Backbone interact. energy: -0.043 local terms energy: -577.514827 where: bonds (distance) C4'-P energy: -102.597 bonds (distance) P-C4' energy: -105.475 flat angles C4'-P-C4' energy: -125.955 flat angles P-C4'-P energy: -83.763 tors. eta vs tors. theta energy: -159.725 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1958.696211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.696211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.190058 (E_RNA) where: Base-Base interactions energy: -1388.010 where: short stacking energy: -581.443 Base-Backbone interact. energy: -4.384 local terms energy: -570.796172 where: bonds (distance) C4'-P energy: -108.397 bonds (distance) P-C4' energy: -115.739 flat angles C4'-P-C4' energy: -121.470 flat angles P-C4'-P energy: -79.991 tors. eta vs tors. theta energy: -145.199 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1940.858167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.858167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.979133 (E_RNA) where: Base-Base interactions energy: -1391.431 where: short stacking energy: -547.420 Base-Backbone interact. energy: -0.667 local terms energy: -552.881233 where: bonds (distance) C4'-P energy: -99.217 bonds (distance) P-C4' energy: -111.962 flat angles C4'-P-C4' energy: -115.731 flat angles P-C4'-P energy: -78.278 tors. eta vs tors. theta energy: -147.693 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1867.545961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.545961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.952544 (E_RNA) where: Base-Base interactions energy: -1351.276 where: short stacking energy: -548.017 Base-Backbone interact. energy: -0.598 local terms energy: -525.078799 where: bonds (distance) C4'-P energy: -91.192 bonds (distance) P-C4' energy: -102.103 flat angles C4'-P-C4' energy: -104.692 flat angles P-C4'-P energy: -85.104 tors. eta vs tors. theta energy: -141.988 Dist. restrs. and SS energy: 9.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1746.378237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.378237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.268060 (E_RNA) where: Base-Base interactions energy: -1230.207 where: short stacking energy: -499.920 Base-Backbone interact. energy: 0.044 local terms energy: -521.104568 where: bonds (distance) C4'-P energy: -96.396 bonds (distance) P-C4' energy: -103.319 flat angles C4'-P-C4' energy: -108.116 flat angles P-C4'-P energy: -74.246 tors. eta vs tors. theta energy: -139.028 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1623.422125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.422125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.208011 (E_RNA) where: Base-Base interactions energy: -1155.962 where: short stacking energy: -492.178 Base-Backbone interact. energy: -1.470 local terms energy: -473.775938 where: bonds (distance) C4'-P energy: -95.151 bonds (distance) P-C4' energy: -82.798 flat angles C4'-P-C4' energy: -100.054 flat angles P-C4'-P energy: -73.193 tors. eta vs tors. theta energy: -122.580 Dist. restrs. and SS energy: 7.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1616.555298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.555298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.965697 (E_RNA) where: Base-Base interactions energy: -1156.370 where: short stacking energy: -475.004 Base-Backbone interact. energy: -2.375 local terms energy: -468.219849 where: bonds (distance) C4'-P energy: -89.403 bonds (distance) P-C4' energy: -88.008 flat angles C4'-P-C4' energy: -110.299 flat angles P-C4'-P energy: -62.190 tors. eta vs tors. theta energy: -118.321 Dist. restrs. and SS energy: 10.410 (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: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1546.048747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.048747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.339842 (E_RNA) where: Base-Base interactions energy: -1118.656 where: short stacking energy: -453.680 Base-Backbone interact. energy: 4.789 local terms energy: -447.472402 where: bonds (distance) C4'-P energy: -89.674 bonds (distance) P-C4' energy: -92.334 flat angles C4'-P-C4' energy: -90.609 flat angles P-C4'-P energy: -59.038 tors. eta vs tors. theta energy: -115.818 Dist. restrs. and SS energy: 15.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2229.532352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.532352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.738402 (E_RNA) where: Base-Base interactions energy: -1597.095 where: short stacking energy: -666.692 Base-Backbone interact. energy: -3.136 local terms energy: -632.507465 where: bonds (distance) C4'-P energy: -118.057 bonds (distance) P-C4' energy: -111.443 flat angles C4'-P-C4' energy: -136.807 flat angles P-C4'-P energy: -85.352 tors. eta vs tors. theta energy: -180.849 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2130.250587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.250587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.057677 (E_RNA) where: Base-Base interactions energy: -1555.344 where: short stacking energy: -638.647 Base-Backbone interact. energy: -0.815 local terms energy: -575.898451 where: bonds (distance) C4'-P energy: -98.932 bonds (distance) P-C4' energy: -105.184 flat angles C4'-P-C4' energy: -117.050 flat angles P-C4'-P energy: -86.023 tors. eta vs tors. theta energy: -168.710 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2038.326658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.326658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.612153 (E_RNA) where: Base-Base interactions energy: -1474.207 where: short stacking energy: -607.356 Base-Backbone interact. energy: -1.053 local terms energy: -565.351541 where: bonds (distance) C4'-P energy: -90.254 bonds (distance) P-C4' energy: -106.686 flat angles C4'-P-C4' energy: -120.535 flat angles P-C4'-P energy: -88.111 tors. eta vs tors. theta energy: -159.767 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2014.646792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.646792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.605633 (E_RNA) where: Base-Base interactions energy: -1458.066 where: short stacking energy: -587.031 Base-Backbone interact. energy: 1.323 local terms energy: -560.862726 where: bonds (distance) C4'-P energy: -107.727 bonds (distance) P-C4' energy: -95.238 flat angles C4'-P-C4' energy: -119.818 flat angles P-C4'-P energy: -89.621 tors. eta vs tors. theta energy: -148.458 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1910.633334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.633334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.291400 (E_RNA) where: Base-Base interactions energy: -1391.444 where: short stacking energy: -576.272 Base-Backbone interact. energy: 0.159 local terms energy: -525.006697 where: bonds (distance) C4'-P energy: -89.071 bonds (distance) P-C4' energy: -91.428 flat angles C4'-P-C4' energy: -119.872 flat angles P-C4'-P energy: -72.875 tors. eta vs tors. theta energy: -151.760 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1817.783998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.783998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.946260 (E_RNA) where: Base-Base interactions energy: -1327.063 where: short stacking energy: -544.794 Base-Backbone interact. energy: -1.861 local terms energy: -501.022690 where: bonds (distance) C4'-P energy: -103.082 bonds (distance) P-C4' energy: -93.474 flat angles C4'-P-C4' energy: -96.287 flat angles P-C4'-P energy: -58.465 tors. eta vs tors. theta energy: -149.714 Dist. restrs. and SS energy: 12.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1745.143179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.143179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.190375 (E_RNA) where: Base-Base interactions energy: -1267.024 where: short stacking energy: -545.428 Base-Backbone interact. energy: -1.182 local terms energy: -483.984951 where: bonds (distance) C4'-P energy: -80.556 bonds (distance) P-C4' energy: -86.509 flat angles C4'-P-C4' energy: -110.084 flat angles P-C4'-P energy: -69.870 tors. eta vs tors. theta energy: -136.966 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1609.552659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.552659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.155078 (E_RNA) where: Base-Base interactions energy: -1145.110 where: short stacking energy: -489.827 Base-Backbone interact. energy: -1.775 local terms energy: -468.269500 where: bonds (distance) C4'-P energy: -86.990 bonds (distance) P-C4' energy: -89.818 flat angles C4'-P-C4' energy: -105.210 flat angles P-C4'-P energy: -68.379 tors. eta vs tors. theta energy: -117.872 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1616.922939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.922939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.804549 (E_RNA) where: Base-Base interactions energy: -1142.434 where: short stacking energy: -477.948 Base-Backbone interact. energy: -1.814 local terms energy: -480.556461 where: bonds (distance) C4'-P energy: -73.400 bonds (distance) P-C4' energy: -97.287 flat angles C4'-P-C4' energy: -117.721 flat angles P-C4'-P energy: -70.147 tors. eta vs tors. theta energy: -122.001 Dist. restrs. and SS energy: 7.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1585.087832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.087832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.779416 (E_RNA) where: Base-Base interactions energy: -1151.422 where: short stacking energy: -475.973 Base-Backbone interact. energy: -0.844 local terms energy: -444.513606 where: bonds (distance) C4'-P energy: -74.072 bonds (distance) P-C4' energy: -89.401 flat angles C4'-P-C4' energy: -100.590 flat angles P-C4'-P energy: -63.505 tors. eta vs tors. theta energy: -116.945 Dist. restrs. and SS energy: 11.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2215.459850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.459850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.278541 (E_RNA) where: Base-Base interactions energy: -1573.413 where: short stacking energy: -666.814 Base-Backbone interact. energy: -0.991 local terms energy: -642.875024 where: bonds (distance) C4'-P energy: -113.112 bonds (distance) P-C4' energy: -128.105 flat angles C4'-P-C4' energy: -123.860 flat angles P-C4'-P energy: -97.163 tors. eta vs tors. theta energy: -180.635 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: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2124.370405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.370405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.603464 (E_RNA) where: Base-Base interactions energy: -1531.750 where: short stacking energy: -629.113 Base-Backbone interact. energy: -1.983 local terms energy: -592.870290 where: bonds (distance) C4'-P energy: -106.551 bonds (distance) P-C4' energy: -103.858 flat angles C4'-P-C4' energy: -126.398 flat angles P-C4'-P energy: -84.508 tors. eta vs tors. theta energy: -171.555 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2066.353814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.353814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.070025 (E_RNA) where: Base-Base interactions energy: -1482.441 where: short stacking energy: -614.093 Base-Backbone interact. energy: -4.030 local terms energy: -581.598870 where: bonds (distance) C4'-P energy: -101.125 bonds (distance) P-C4' energy: -107.823 flat angles C4'-P-C4' energy: -121.216 flat angles P-C4'-P energy: -90.498 tors. eta vs tors. theta energy: -160.936 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2000.680344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.680344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.727032 (E_RNA) where: Base-Base interactions energy: -1429.960 where: short stacking energy: -567.756 Base-Backbone interact. energy: -2.158 local terms energy: -573.608933 where: bonds (distance) C4'-P energy: -110.804 bonds (distance) P-C4' energy: -111.316 flat angles C4'-P-C4' energy: -121.355 flat angles P-C4'-P energy: -82.234 tors. eta vs tors. theta energy: -147.900 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1902.183374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.183374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.703653 (E_RNA) where: Base-Base interactions energy: -1395.634 where: short stacking energy: -579.269 Base-Backbone interact. energy: 0.176 local terms energy: -514.244863 where: bonds (distance) C4'-P energy: -77.485 bonds (distance) P-C4' energy: -99.233 flat angles C4'-P-C4' energy: -115.777 flat angles P-C4'-P energy: -67.172 tors. eta vs tors. theta energy: -154.577 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1821.492064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.492064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.157558 (E_RNA) where: Base-Base interactions energy: -1337.150 where: short stacking energy: -571.119 Base-Backbone interact. energy: -0.533 local terms energy: -491.474997 where: bonds (distance) C4'-P energy: -71.600 bonds (distance) P-C4' energy: -87.881 flat angles C4'-P-C4' energy: -113.202 flat angles P-C4'-P energy: -76.095 tors. eta vs tors. theta energy: -142.698 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1774.906606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.906606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.041922 (E_RNA) where: Base-Base interactions energy: -1278.405 where: short stacking energy: -570.186 Base-Backbone interact. energy: -3.544 local terms energy: -501.092910 where: bonds (distance) C4'-P energy: -90.121 bonds (distance) P-C4' energy: -84.483 flat angles C4'-P-C4' energy: -106.293 flat angles P-C4'-P energy: -69.890 tors. eta vs tors. theta energy: -150.305 Dist. restrs. and SS energy: 8.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1667.641487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.641487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.651733 (E_RNA) where: Base-Base interactions energy: -1198.141 where: short stacking energy: -500.555 Base-Backbone interact. energy: -2.765 local terms energy: -475.745089 where: bonds (distance) C4'-P energy: -77.515 bonds (distance) P-C4' energy: -94.329 flat angles C4'-P-C4' energy: -105.881 flat angles P-C4'-P energy: -66.621 tors. eta vs tors. theta energy: -131.399 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1557.543523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.543523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.431846 (E_RNA) where: Base-Base interactions energy: -1129.683 where: short stacking energy: -449.778 Base-Backbone interact. energy: -3.139 local terms energy: -431.609591 where: bonds (distance) C4'-P energy: -88.718 bonds (distance) P-C4' energy: -79.978 flat angles C4'-P-C4' energy: -101.186 flat angles P-C4'-P energy: -53.132 tors. eta vs tors. theta energy: -108.596 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1601.357666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.357666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.460695 (E_RNA) where: Base-Base interactions energy: -1170.550 where: short stacking energy: -491.398 Base-Backbone interact. energy: -1.412 local terms energy: -442.498434 where: bonds (distance) C4'-P energy: -76.172 bonds (distance) P-C4' energy: -67.178 flat angles C4'-P-C4' energy: -103.700 flat angles P-C4'-P energy: -69.401 tors. eta vs tors. theta energy: -126.048 Dist. restrs. and SS energy: 13.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2227.099907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.099907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.266262 (E_RNA) where: Base-Base interactions energy: -1608.413 where: short stacking energy: -668.230 Base-Backbone interact. energy: -2.881 local terms energy: -619.972141 where: bonds (distance) C4'-P energy: -106.469 bonds (distance) P-C4' energy: -118.973 flat angles C4'-P-C4' energy: -129.644 flat angles P-C4'-P energy: -85.676 tors. eta vs tors. theta energy: -179.211 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: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2133.693143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.693143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.215672 (E_RNA) where: Base-Base interactions energy: -1522.377 where: short stacking energy: -626.264 Base-Backbone interact. energy: -3.015 local terms energy: -610.824022 where: bonds (distance) C4'-P energy: -100.111 bonds (distance) P-C4' energy: -117.374 flat angles C4'-P-C4' energy: -137.004 flat angles P-C4'-P energy: -87.216 tors. eta vs tors. theta energy: -169.120 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: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2049.853249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.853249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.308203 (E_RNA) where: Base-Base interactions energy: -1465.318 where: short stacking energy: -633.253 Base-Backbone interact. energy: -0.502 local terms energy: -588.488729 where: bonds (distance) C4'-P energy: -100.475 bonds (distance) P-C4' energy: -112.954 flat angles C4'-P-C4' energy: -131.731 flat angles P-C4'-P energy: -77.770 tors. eta vs tors. theta energy: -165.560 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2008.119954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.119954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.818718 (E_RNA) where: Base-Base interactions energy: -1464.415 where: short stacking energy: -600.469 Base-Backbone interact. energy: -0.703 local terms energy: -544.700646 where: bonds (distance) C4'-P energy: -100.239 bonds (distance) P-C4' energy: -103.019 flat angles C4'-P-C4' energy: -114.658 flat angles P-C4'-P energy: -76.147 tors. eta vs tors. theta energy: -150.638 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: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1932.950820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.950820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.587890 (E_RNA) where: Base-Base interactions energy: -1366.005 where: short stacking energy: -583.499 Base-Backbone interact. energy: 0.816 local terms energy: -573.398286 where: bonds (distance) C4'-P energy: -116.673 bonds (distance) P-C4' energy: -103.620 flat angles C4'-P-C4' energy: -120.522 flat angles P-C4'-P energy: -82.063 tors. eta vs tors. theta energy: -150.520 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1872.184087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.184087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.159686 (E_RNA) where: Base-Base interactions energy: -1346.480 where: short stacking energy: -569.889 Base-Backbone interact. energy: -1.992 local terms energy: -533.688197 where: bonds (distance) C4'-P energy: -92.833 bonds (distance) P-C4' energy: -101.731 flat angles C4'-P-C4' energy: -108.633 flat angles P-C4'-P energy: -83.575 tors. eta vs tors. theta energy: -146.917 Dist. restrs. and SS energy: 9.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1714.512170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.512170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.385936 (E_RNA) where: Base-Base interactions energy: -1226.141 where: short stacking energy: -508.062 Base-Backbone interact. energy: -0.663 local terms energy: -492.582174 where: bonds (distance) C4'-P energy: -88.656 bonds (distance) P-C4' energy: -95.715 flat angles C4'-P-C4' energy: -103.988 flat angles P-C4'-P energy: -66.634 tors. eta vs tors. theta energy: -137.589 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1647.614891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.614891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.343174 (E_RNA) where: Base-Base interactions energy: -1169.696 where: short stacking energy: -480.871 Base-Backbone interact. energy: 1.825 local terms energy: -492.472264 where: bonds (distance) C4'-P energy: -92.879 bonds (distance) P-C4' energy: -90.666 flat angles C4'-P-C4' energy: -112.106 flat angles P-C4'-P energy: -66.808 tors. eta vs tors. theta energy: -130.013 Dist. restrs. and SS energy: 12.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1591.146532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.146532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.270902 (E_RNA) where: Base-Base interactions energy: -1120.940 where: short stacking energy: -431.788 Base-Backbone interact. energy: -2.610 local terms energy: -469.721241 where: bonds (distance) C4'-P energy: -104.741 bonds (distance) P-C4' energy: -102.332 flat angles C4'-P-C4' energy: -103.704 flat angles P-C4'-P energy: -57.256 tors. eta vs tors. theta energy: -101.689 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1497.520750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.520750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.737893 (E_RNA) where: Base-Base interactions energy: -1091.439 where: short stacking energy: -431.540 Base-Backbone interact. energy: -3.048 local terms energy: -411.250966 where: bonds (distance) C4'-P energy: -75.018 bonds (distance) P-C4' energy: -80.944 flat angles C4'-P-C4' energy: -104.639 flat angles P-C4'-P energy: -55.618 tors. eta vs tors. theta energy: -95.032 Dist. restrs. and SS energy: 8.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2192.676955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.676955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.892017 (E_RNA) where: Base-Base interactions energy: -1560.254 where: short stacking energy: -689.835 Base-Backbone interact. energy: -1.792 local terms energy: -632.846470 where: bonds (distance) C4'-P energy: -115.190 bonds (distance) P-C4' energy: -113.523 flat angles C4'-P-C4' energy: -133.272 flat angles P-C4'-P energy: -88.544 tors. eta vs tors. theta energy: -182.318 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2118.690058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.690058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.105958 (E_RNA) where: Base-Base interactions energy: -1515.916 where: short stacking energy: -617.723 Base-Backbone interact. energy: 0.096 local terms energy: -606.286486 where: bonds (distance) C4'-P energy: -103.331 bonds (distance) P-C4' energy: -112.371 flat angles C4'-P-C4' energy: -133.815 flat angles P-C4'-P energy: -86.892 tors. eta vs tors. theta energy: -169.878 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2010.454699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.454699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.684106 (E_RNA) where: Base-Base interactions energy: -1458.074 where: short stacking energy: -610.527 Base-Backbone interact. energy: -1.988 local terms energy: -553.621937 where: bonds (distance) C4'-P energy: -91.496 bonds (distance) P-C4' energy: -104.897 flat angles C4'-P-C4' energy: -118.481 flat angles P-C4'-P energy: -70.254 tors. eta vs tors. theta energy: -168.493 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1979.962635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.962635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.288725 (E_RNA) where: Base-Base interactions energy: -1432.517 where: short stacking energy: -588.588 Base-Backbone interact. energy: -1.506 local terms energy: -548.266130 where: bonds (distance) C4'-P energy: -94.812 bonds (distance) P-C4' energy: -94.777 flat angles C4'-P-C4' energy: -118.016 flat angles P-C4'-P energy: -82.383 tors. eta vs tors. theta energy: -158.277 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1899.532486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.532486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.441701 (E_RNA) where: Base-Base interactions energy: -1378.768 where: short stacking energy: -559.569 Base-Backbone interact. energy: 0.549 local terms energy: -528.222680 where: bonds (distance) C4'-P energy: -99.181 bonds (distance) P-C4' energy: -94.193 flat angles C4'-P-C4' energy: -115.921 flat angles P-C4'-P energy: -65.303 tors. eta vs tors. theta energy: -153.625 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1843.044560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.044560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.326624 (E_RNA) where: Base-Base interactions energy: -1329.023 where: short stacking energy: -533.910 Base-Backbone interact. energy: 1.773 local terms energy: -526.076324 where: bonds (distance) C4'-P energy: -96.661 bonds (distance) P-C4' energy: -103.939 flat angles C4'-P-C4' energy: -123.294 flat angles P-C4'-P energy: -59.568 tors. eta vs tors. theta energy: -142.614 Dist. restrs. and SS energy: 10.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1737.311764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.311764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.064924 (E_RNA) where: Base-Base interactions energy: -1258.159 where: short stacking energy: -497.281 Base-Backbone interact. energy: -0.123 local terms energy: -485.782308 where: bonds (distance) C4'-P energy: -92.321 bonds (distance) P-C4' energy: -98.911 flat angles C4'-P-C4' energy: -107.727 flat angles P-C4'-P energy: -59.846 tors. eta vs tors. theta energy: -126.978 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: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1666.045287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.045287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.619636 (E_RNA) where: Base-Base interactions energy: -1179.945 where: short stacking energy: -459.205 Base-Backbone interact. energy: -1.721 local terms energy: -489.953918 where: bonds (distance) C4'-P energy: -108.038 bonds (distance) P-C4' energy: -104.159 flat angles C4'-P-C4' energy: -103.688 flat angles P-C4'-P energy: -62.744 tors. eta vs tors. theta energy: -111.324 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1573.012708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.012708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.260752 (E_RNA) where: Base-Base interactions energy: -1127.089 where: short stacking energy: -476.073 Base-Backbone interact. energy: -1.204 local terms energy: -453.968291 where: bonds (distance) C4'-P energy: -87.949 bonds (distance) P-C4' energy: -89.148 flat angles C4'-P-C4' energy: -104.327 flat angles P-C4'-P energy: -53.129 tors. eta vs tors. theta energy: -119.414 Dist. restrs. and SS energy: 9.248 (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: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1449.766865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.766865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.500837 (E_RNA) where: Base-Base interactions energy: -1057.955 where: short stacking energy: -429.720 Base-Backbone interact. energy: 2.245 local terms energy: -418.791450 where: bonds (distance) C4'-P energy: -77.003 bonds (distance) P-C4' energy: -101.741 flat angles C4'-P-C4' energy: -94.417 flat angles P-C4'-P energy: -55.528 tors. eta vs tors. theta energy: -90.102 Dist. restrs. and SS energy: 24.734 (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: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2196.405422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.405422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.350884 (E_RNA) where: Base-Base interactions energy: -1572.087 where: short stacking energy: -666.504 Base-Backbone interact. energy: -2.044 local terms energy: -623.220476 where: bonds (distance) C4'-P energy: -104.667 bonds (distance) P-C4' energy: -114.350 flat angles C4'-P-C4' energy: -135.423 flat angles P-C4'-P energy: -88.504 tors. eta vs tors. theta energy: -180.277 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2119.611862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.611862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.892127 (E_RNA) where: Base-Base interactions energy: -1502.792 where: short stacking energy: -612.203 Base-Backbone interact. energy: -2.962 local terms energy: -616.137623 where: bonds (distance) C4'-P energy: -115.634 bonds (distance) P-C4' energy: -108.342 flat angles C4'-P-C4' energy: -134.341 flat angles P-C4'-P energy: -89.333 tors. eta vs tors. theta energy: -168.488 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: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2041.986392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.986392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.862245 (E_RNA) where: Base-Base interactions energy: -1461.519 where: short stacking energy: -619.434 Base-Backbone interact. energy: -1.140 local terms energy: -585.203989 where: bonds (distance) C4'-P energy: -112.903 bonds (distance) P-C4' energy: -104.251 flat angles C4'-P-C4' energy: -121.678 flat angles P-C4'-P energy: -79.087 tors. eta vs tors. theta energy: -167.285 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2019.710761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.710761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.056880 (E_RNA) where: Base-Base interactions energy: -1448.248 where: short stacking energy: -601.516 Base-Backbone interact. energy: -2.325 local terms energy: -570.483729 where: bonds (distance) C4'-P energy: -110.382 bonds (distance) P-C4' energy: -108.053 flat angles C4'-P-C4' energy: -119.549 flat angles P-C4'-P energy: -78.144 tors. eta vs tors. theta energy: -154.357 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1920.320614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.320614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.487092 (E_RNA) where: Base-Base interactions energy: -1382.094 where: short stacking energy: -553.858 Base-Backbone interact. energy: -1.982 local terms energy: -546.411788 where: bonds (distance) C4'-P energy: -93.495 bonds (distance) P-C4' energy: -109.868 flat angles C4'-P-C4' energy: -115.414 flat angles P-C4'-P energy: -79.273 tors. eta vs tors. theta energy: -148.362 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: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1876.902835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.902835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.331559 (E_RNA) where: Base-Base interactions energy: -1377.447 where: short stacking energy: -580.326 Base-Backbone interact. energy: 1.781 local terms energy: -507.665382 where: bonds (distance) C4'-P energy: -90.180 bonds (distance) P-C4' energy: -92.884 flat angles C4'-P-C4' energy: -105.105 flat angles P-C4'-P energy: -67.861 tors. eta vs tors. theta energy: -151.635 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1744.089183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.089183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.977643 (E_RNA) where: Base-Base interactions energy: -1234.502 where: short stacking energy: -516.949 Base-Backbone interact. energy: -2.723 local terms energy: -511.753350 where: bonds (distance) C4'-P energy: -104.802 bonds (distance) P-C4' energy: -98.116 flat angles C4'-P-C4' energy: -104.214 flat angles P-C4'-P energy: -70.062 tors. eta vs tors. theta energy: -134.559 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1665.446110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.446110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.564451 (E_RNA) where: Base-Base interactions energy: -1178.266 where: short stacking energy: -471.154 Base-Backbone interact. energy: -3.257 local terms energy: -488.041414 where: bonds (distance) C4'-P energy: -93.005 bonds (distance) P-C4' energy: -100.010 flat angles C4'-P-C4' energy: -101.864 flat angles P-C4'-P energy: -64.804 tors. eta vs tors. theta energy: -128.359 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: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1584.245902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.245902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.843958 (E_RNA) where: Base-Base interactions energy: -1158.533 where: short stacking energy: -459.847 Base-Backbone interact. energy: 2.976 local terms energy: -436.287528 where: bonds (distance) C4'-P energy: -88.519 bonds (distance) P-C4' energy: -84.355 flat angles C4'-P-C4' energy: -90.017 flat angles P-C4'-P energy: -75.704 tors. eta vs tors. theta energy: -97.692 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: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1465.458593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.458593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.037174 (E_RNA) where: Base-Base interactions energy: -1066.425 where: short stacking energy: -439.561 Base-Backbone interact. energy: 0.190 local terms energy: -410.801958 where: bonds (distance) C4'-P energy: -99.790 bonds (distance) P-C4' energy: -93.912 flat angles C4'-P-C4' energy: -72.256 flat angles P-C4'-P energy: -49.864 tors. eta vs tors. theta energy: -94.979 Dist. restrs. and SS energy: 11.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2178.398920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.398920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.577142 (E_RNA) where: Base-Base interactions energy: -1562.966 where: short stacking energy: -663.463 Base-Backbone interact. energy: -2.167 local terms energy: -614.443514 where: bonds (distance) C4'-P energy: -104.357 bonds (distance) P-C4' energy: -115.845 flat angles C4'-P-C4' energy: -119.798 flat angles P-C4'-P energy: -93.843 tors. eta vs tors. theta energy: -180.600 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: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2130.929916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.929916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.893649 (E_RNA) where: Base-Base interactions energy: -1537.353 where: short stacking energy: -620.641 Base-Backbone interact. energy: -1.875 local terms energy: -593.665639 where: bonds (distance) C4'-P energy: -107.560 bonds (distance) P-C4' energy: -110.043 flat angles C4'-P-C4' energy: -122.591 flat angles P-C4'-P energy: -87.411 tors. eta vs tors. theta energy: -166.061 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2039.687622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.687622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.456422 (E_RNA) where: Base-Base interactions energy: -1455.558 where: short stacking energy: -587.185 Base-Backbone interact. energy: -5.549 local terms energy: -582.349803 where: bonds (distance) C4'-P energy: -104.383 bonds (distance) P-C4' energy: -111.225 flat angles C4'-P-C4' energy: -119.068 flat angles P-C4'-P energy: -89.841 tors. eta vs tors. theta energy: -157.833 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2001.091139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.091139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.771051 (E_RNA) where: Base-Base interactions energy: -1437.211 where: short stacking energy: -582.860 Base-Backbone interact. energy: -1.850 local terms energy: -563.710114 where: bonds (distance) C4'-P energy: -102.058 bonds (distance) P-C4' energy: -107.492 flat angles C4'-P-C4' energy: -119.599 flat angles P-C4'-P energy: -84.368 tors. eta vs tors. theta energy: -150.192 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: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1906.978063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.978063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.108351 (E_RNA) where: Base-Base interactions energy: -1365.831 where: short stacking energy: -578.345 Base-Backbone interact. energy: -2.660 local terms energy: -547.617391 where: bonds (distance) C4'-P energy: -95.399 bonds (distance) P-C4' energy: -100.175 flat angles C4'-P-C4' energy: -118.339 flat angles P-C4'-P energy: -70.978 tors. eta vs tors. theta energy: -162.727 Dist. restrs. and SS energy: 9.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1840.549745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.549745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.972500 (E_RNA) where: Base-Base interactions energy: -1340.411 where: short stacking energy: -537.279 Base-Backbone interact. energy: -2.079 local terms energy: -502.481870 where: bonds (distance) C4'-P energy: -100.567 bonds (distance) P-C4' energy: -101.653 flat angles C4'-P-C4' energy: -108.925 flat angles P-C4'-P energy: -53.465 tors. eta vs tors. theta energy: -137.871 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: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1759.994489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.994489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.284423 (E_RNA) where: Base-Base interactions energy: -1264.380 where: short stacking energy: -536.616 Base-Backbone interact. energy: 0.898 local terms energy: -504.802798 where: bonds (distance) C4'-P energy: -91.736 bonds (distance) P-C4' energy: -96.064 flat angles C4'-P-C4' energy: -112.168 flat angles P-C4'-P energy: -66.719 tors. eta vs tors. theta energy: -138.115 Dist. restrs. and SS energy: 8.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1643.416206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.416206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.945398 (E_RNA) where: Base-Base interactions energy: -1194.444 where: short stacking energy: -490.296 Base-Backbone interact. energy: -2.290 local terms energy: -453.212179 where: bonds (distance) C4'-P energy: -99.094 bonds (distance) P-C4' energy: -93.728 flat angles C4'-P-C4' energy: -93.275 flat angles P-C4'-P energy: -53.939 tors. eta vs tors. theta energy: -113.175 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1647.802652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.802652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.930117 (E_RNA) where: Base-Base interactions energy: -1187.853 where: short stacking energy: -492.653 Base-Backbone interact. energy: -0.428 local terms energy: -468.648957 where: bonds (distance) C4'-P energy: -74.719 bonds (distance) P-C4' energy: -106.035 flat angles C4'-P-C4' energy: -105.518 flat angles P-C4'-P energy: -64.815 tors. eta vs tors. theta energy: -117.562 Dist. restrs. and SS energy: 9.127 (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: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1558.305229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.305229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.199170 (E_RNA) where: Base-Base interactions energy: -1123.709 where: short stacking energy: -460.147 Base-Backbone interact. energy: -2.850 local terms energy: -445.639934 where: bonds (distance) C4'-P energy: -89.482 bonds (distance) P-C4' energy: -72.671 flat angles C4'-P-C4' energy: -105.155 flat angles P-C4'-P energy: -67.892 tors. eta vs tors. theta energy: -110.440 Dist. restrs. and SS energy: 13.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2211.500820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.500820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.562973 (E_RNA) where: Base-Base interactions energy: -1572.632 where: short stacking energy: -660.189 Base-Backbone interact. energy: -2.328 local terms energy: -639.602801 where: bonds (distance) C4'-P energy: -106.600 bonds (distance) P-C4' energy: -119.768 flat angles C4'-P-C4' energy: -135.952 flat angles P-C4'-P energy: -86.726 tors. eta vs tors. theta energy: -190.556 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: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2123.609066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.609066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.510929 (E_RNA) where: Base-Base interactions energy: -1529.840 where: short stacking energy: -620.370 Base-Backbone interact. energy: -4.517 local terms energy: -591.153566 where: bonds (distance) C4'-P energy: -106.731 bonds (distance) P-C4' energy: -97.886 flat angles C4'-P-C4' energy: -126.286 flat angles P-C4'-P energy: -91.660 tors. eta vs tors. theta energy: -168.591 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: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2058.676691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.676691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.431411 (E_RNA) where: Base-Base interactions energy: -1476.928 where: short stacking energy: -599.465 Base-Backbone interact. energy: -1.694 local terms energy: -584.808684 where: bonds (distance) C4'-P energy: -118.521 bonds (distance) P-C4' energy: -107.366 flat angles C4'-P-C4' energy: -124.935 flat angles P-C4'-P energy: -79.217 tors. eta vs tors. theta energy: -154.770 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1969.752558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.752558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.599837 (E_RNA) where: Base-Base interactions energy: -1420.982 where: short stacking energy: -565.788 Base-Backbone interact. energy: -3.585 local terms energy: -548.032493 where: bonds (distance) C4'-P energy: -93.477 bonds (distance) P-C4' energy: -112.297 flat angles C4'-P-C4' energy: -112.734 flat angles P-C4'-P energy: -85.570 tors. eta vs tors. theta energy: -143.955 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1904.775844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.775844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.500045 (E_RNA) where: Base-Base interactions energy: -1395.591 where: short stacking energy: -580.248 Base-Backbone interact. energy: 0.058 local terms energy: -518.966780 where: bonds (distance) C4'-P energy: -86.401 bonds (distance) P-C4' energy: -92.521 flat angles C4'-P-C4' energy: -114.368 flat angles P-C4'-P energy: -72.731 tors. eta vs tors. theta energy: -152.946 Dist. restrs. and SS energy: 9.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1865.423957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.423957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.792020 (E_RNA) where: Base-Base interactions energy: -1330.715 where: short stacking energy: -557.347 Base-Backbone interact. energy: -1.088 local terms energy: -539.988561 where: bonds (distance) C4'-P energy: -103.549 bonds (distance) P-C4' energy: -95.784 flat angles C4'-P-C4' energy: -126.751 flat angles P-C4'-P energy: -58.761 tors. eta vs tors. theta energy: -155.144 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1713.037948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.037948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.359080 (E_RNA) where: Base-Base interactions energy: -1246.257 where: short stacking energy: -517.010 Base-Backbone interact. energy: -2.877 local terms energy: -468.225086 where: bonds (distance) C4'-P energy: -89.921 bonds (distance) P-C4' energy: -95.915 flat angles C4'-P-C4' energy: -92.593 flat angles P-C4'-P energy: -61.565 tors. eta vs tors. theta energy: -128.231 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1660.170645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.170645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.011005 (E_RNA) where: Base-Base interactions energy: -1203.938 where: short stacking energy: -494.430 Base-Backbone interact. energy: 8.820 local terms energy: -466.893330 where: bonds (distance) C4'-P energy: -71.901 bonds (distance) P-C4' energy: -99.401 flat angles C4'-P-C4' energy: -116.199 flat angles P-C4'-P energy: -65.818 tors. eta vs tors. theta energy: -113.575 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: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1637.972156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.972156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.612134 (E_RNA) where: Base-Base interactions energy: -1182.346 where: short stacking energy: -463.572 Base-Backbone interact. energy: -0.048 local terms energy: -463.218607 where: bonds (distance) C4'-P energy: -99.327 bonds (distance) P-C4' energy: -90.855 flat angles C4'-P-C4' energy: -104.611 flat angles P-C4'-P energy: -48.678 tors. eta vs tors. theta energy: -119.748 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: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1538.386458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.386458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.773785 (E_RNA) where: Base-Base interactions energy: -1128.993 where: short stacking energy: -470.960 Base-Backbone interact. energy: 8.304 local terms energy: -429.085465 where: bonds (distance) C4'-P energy: -74.131 bonds (distance) P-C4' energy: -86.978 flat angles C4'-P-C4' energy: -102.525 flat angles P-C4'-P energy: -60.033 tors. eta vs tors. theta energy: -105.419 Dist. restrs. and SS energy: 11.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2194.004264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.004264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.256308 (E_RNA) where: Base-Base interactions energy: -1578.464 where: short stacking energy: -667.571 Base-Backbone interact. energy: -1.534 local terms energy: -615.258460 where: bonds (distance) C4'-P energy: -103.894 bonds (distance) P-C4' energy: -114.212 flat angles C4'-P-C4' energy: -130.998 flat angles P-C4'-P energy: -85.270 tors. eta vs tors. theta energy: -180.884 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: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2126.321242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.321242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.923658 (E_RNA) where: Base-Base interactions energy: -1518.806 where: short stacking energy: -620.926 Base-Backbone interact. energy: -1.864 local terms energy: -606.252794 where: bonds (distance) C4'-P energy: -109.819 bonds (distance) P-C4' energy: -113.324 flat angles C4'-P-C4' energy: -130.740 flat angles P-C4'-P energy: -86.256 tors. eta vs tors. theta energy: -166.114 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2047.621084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.621084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.639179 (E_RNA) where: Base-Base interactions energy: -1473.793 where: short stacking energy: -572.253 Base-Backbone interact. energy: 0.325 local terms energy: -578.171943 where: bonds (distance) C4'-P energy: -112.329 bonds (distance) P-C4' energy: -107.478 flat angles C4'-P-C4' energy: -121.846 flat angles P-C4'-P energy: -84.969 tors. eta vs tors. theta energy: -151.551 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1991.765005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.765005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.485727 (E_RNA) where: Base-Base interactions energy: -1424.952 where: short stacking energy: -559.386 Base-Backbone interact. energy: 1.256 local terms energy: -570.789742 where: bonds (distance) C4'-P energy: -107.401 bonds (distance) P-C4' energy: -109.401 flat angles C4'-P-C4' energy: -125.513 flat angles P-C4'-P energy: -83.513 tors. eta vs tors. theta energy: -144.962 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1881.524423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.524423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.480340 (E_RNA) where: Base-Base interactions energy: -1377.157 where: short stacking energy: -579.799 Base-Backbone interact. energy: -0.244 local terms energy: -514.079096 where: bonds (distance) C4'-P energy: -95.720 bonds (distance) P-C4' energy: -85.997 flat angles C4'-P-C4' energy: -126.308 flat angles P-C4'-P energy: -58.639 tors. eta vs tors. theta energy: -147.415 Dist. restrs. and SS energy: 9.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1906.388159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.388159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.824609 (E_RNA) where: Base-Base interactions energy: -1360.253 where: short stacking energy: -564.632 Base-Backbone interact. energy: -2.243 local terms energy: -552.328821 where: bonds (distance) C4'-P energy: -102.736 bonds (distance) P-C4' energy: -88.176 flat angles C4'-P-C4' energy: -120.879 flat angles P-C4'-P energy: -91.519 tors. eta vs tors. theta energy: -149.018 Dist. restrs. and SS energy: 8.436 (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: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1766.100600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.100600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.987901 (E_RNA) where: Base-Base interactions energy: -1271.047 where: short stacking energy: -532.423 Base-Backbone interact. energy: -1.132 local terms energy: -497.808783 where: bonds (distance) C4'-P energy: -88.513 bonds (distance) P-C4' energy: -90.418 flat angles C4'-P-C4' energy: -113.262 flat angles P-C4'-P energy: -59.995 tors. eta vs tors. theta energy: -145.620 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1633.341788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.341788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.975051 (E_RNA) where: Base-Base interactions energy: -1208.159 where: short stacking energy: -493.449 Base-Backbone interact. energy: 0.361 local terms energy: -429.177349 where: bonds (distance) C4'-P energy: -85.145 bonds (distance) P-C4' energy: -87.122 flat angles C4'-P-C4' energy: -77.126 flat angles P-C4'-P energy: -62.231 tors. eta vs tors. theta energy: -117.554 Dist. restrs. and SS energy: 3.633 (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: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1623.502254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.502254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.683820 (E_RNA) where: Base-Base interactions energy: -1156.455 where: short stacking energy: -463.401 Base-Backbone interact. energy: -3.305 local terms energy: -468.924124 where: bonds (distance) C4'-P energy: -68.620 bonds (distance) P-C4' energy: -92.998 flat angles C4'-P-C4' energy: -124.651 flat angles P-C4'-P energy: -63.067 tors. eta vs tors. theta energy: -119.589 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1526.509196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.509196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.346639 (E_RNA) where: Base-Base interactions energy: -1107.048 where: short stacking energy: -464.712 Base-Backbone interact. energy: 1.996 local terms energy: -432.294540 where: bonds (distance) C4'-P energy: -65.806 bonds (distance) P-C4' energy: -89.105 flat angles C4'-P-C4' energy: -91.917 flat angles P-C4'-P energy: -63.744 tors. eta vs tors. theta energy: -121.722 Dist. restrs. and SS energy: 10.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2151.084649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.084649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.293802 (E_RNA) where: Base-Base interactions energy: -1569.210 where: short stacking energy: -648.034 Base-Backbone interact. energy: -2.819 local terms energy: -580.264304 where: bonds (distance) C4'-P energy: -99.737 bonds (distance) P-C4' energy: -110.631 flat angles C4'-P-C4' energy: -124.376 flat angles P-C4'-P energy: -79.410 tors. eta vs tors. theta energy: -166.110 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: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2158.700541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.700541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.281770 (E_RNA) where: Base-Base interactions energy: -1551.738 where: short stacking energy: -656.151 Base-Backbone interact. energy: 0.126 local terms energy: -609.669765 where: bonds (distance) C4'-P energy: -99.555 bonds (distance) P-C4' energy: -103.111 flat angles C4'-P-C4' energy: -132.215 flat angles P-C4'-P energy: -94.159 tors. eta vs tors. theta energy: -180.630 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: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2092.551127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.551127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.056781 (E_RNA) where: Base-Base interactions energy: -1515.838 where: short stacking energy: -638.555 Base-Backbone interact. energy: -0.485 local terms energy: -582.733585 where: bonds (distance) C4'-P energy: -105.095 bonds (distance) P-C4' energy: -107.015 flat angles C4'-P-C4' energy: -130.923 flat angles P-C4'-P energy: -76.135 tors. eta vs tors. theta energy: -163.565 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1970.847423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.847423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.246964 (E_RNA) where: Base-Base interactions energy: -1440.554 where: short stacking energy: -598.884 Base-Backbone interact. energy: -2.990 local terms energy: -528.703480 where: bonds (distance) C4'-P energy: -85.493 bonds (distance) P-C4' energy: -106.558 flat angles C4'-P-C4' energy: -112.893 flat angles P-C4'-P energy: -85.362 tors. eta vs tors. theta energy: -138.397 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: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1947.839483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.839483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.586219 (E_RNA) where: Base-Base interactions energy: -1385.154 where: short stacking energy: -599.068 Base-Backbone interact. energy: -3.099 local terms energy: -566.333132 where: bonds (distance) C4'-P energy: -103.847 bonds (distance) P-C4' energy: -107.442 flat angles C4'-P-C4' energy: -119.206 flat angles P-C4'-P energy: -68.214 tors. eta vs tors. theta energy: -167.625 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1838.261587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.261587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.163431 (E_RNA) where: Base-Base interactions energy: -1332.781 where: short stacking energy: -556.115 Base-Backbone interact. energy: -1.201 local terms energy: -512.181357 where: bonds (distance) C4'-P energy: -104.186 bonds (distance) P-C4' energy: -98.555 flat angles C4'-P-C4' energy: -113.774 flat angles P-C4'-P energy: -73.594 tors. eta vs tors. theta energy: -122.072 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: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1712.469660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.469660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.497744 (E_RNA) where: Base-Base interactions energy: -1233.916 where: short stacking energy: -498.228 Base-Backbone interact. energy: 0.617 local terms energy: -484.198544 where: bonds (distance) C4'-P energy: -85.405 bonds (distance) P-C4' energy: -100.062 flat angles C4'-P-C4' energy: -110.547 flat angles P-C4'-P energy: -66.346 tors. eta vs tors. theta energy: -121.839 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: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1679.709327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.709327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.461464 (E_RNA) where: Base-Base interactions energy: -1201.520 where: short stacking energy: -489.751 Base-Backbone interact. energy: 1.611 local terms energy: -484.552367 where: bonds (distance) C4'-P energy: -106.230 bonds (distance) P-C4' energy: -85.531 flat angles C4'-P-C4' energy: -106.299 flat angles P-C4'-P energy: -66.897 tors. eta vs tors. theta energy: -119.596 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1583.201521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.201521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.772166 (E_RNA) where: Base-Base interactions energy: -1147.855 where: short stacking energy: -461.148 Base-Backbone interact. energy: -1.842 local terms energy: -441.075208 where: bonds (distance) C4'-P energy: -87.244 bonds (distance) P-C4' energy: -75.701 flat angles C4'-P-C4' energy: -102.618 flat angles P-C4'-P energy: -63.403 tors. eta vs tors. theta energy: -112.109 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1585.895013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.895013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.378245 (E_RNA) where: Base-Base interactions energy: -1137.219 where: short stacking energy: -472.338 Base-Backbone interact. energy: 4.889 local terms energy: -469.047692 where: bonds (distance) C4'-P energy: -80.069 bonds (distance) P-C4' energy: -95.872 flat angles C4'-P-C4' energy: -114.018 flat angles P-C4'-P energy: -55.223 tors. eta vs tors. theta energy: -123.865 Dist. restrs. and SS energy: 15.483 (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: 217 Temperature: 0.900000 Total energy: -2166.151426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.151426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.765875 (E_RNA) where: Base-Base interactions energy: -1551.789 where: short stacking energy: -637.013 Base-Backbone interact. energy: 0.407 local terms energy: -616.384043 where: bonds (distance) C4'-P energy: -111.581 bonds (distance) P-C4' energy: -122.750 flat angles C4'-P-C4' energy: -124.192 flat angles P-C4'-P energy: -81.417 tors. eta vs tors. theta energy: -176.444 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2161.732013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.732013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.313176 (E_RNA) where: Base-Base interactions energy: -1561.337 where: short stacking energy: -651.844 Base-Backbone interact. energy: -1.961 local terms energy: -600.014775 where: bonds (distance) C4'-P energy: -107.343 bonds (distance) P-C4' energy: -93.586 flat angles C4'-P-C4' energy: -126.299 flat angles P-C4'-P energy: -96.980 tors. eta vs tors. theta energy: -175.807 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: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2110.068303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.068303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.855696 (E_RNA) where: Base-Base interactions energy: -1517.435 where: short stacking energy: -626.061 Base-Backbone interact. energy: -0.477 local terms energy: -598.944184 where: bonds (distance) C4'-P energy: -114.120 bonds (distance) P-C4' energy: -111.023 flat angles C4'-P-C4' energy: -118.652 flat angles P-C4'-P energy: -81.686 tors. eta vs tors. theta energy: -173.463 Dist. restrs. and SS energy: 6.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1983.164844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.164844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.850653 (E_RNA) where: Base-Base interactions energy: -1412.766 where: short stacking energy: -558.467 Base-Backbone interact. energy: 2.226 local terms energy: -575.310416 where: bonds (distance) C4'-P energy: -109.159 bonds (distance) P-C4' energy: -122.427 flat angles C4'-P-C4' energy: -121.167 flat angles P-C4'-P energy: -84.270 tors. eta vs tors. theta energy: -138.288 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1875.640535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.640535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.644026 (E_RNA) where: Base-Base interactions energy: -1354.390 where: short stacking energy: -562.384 Base-Backbone interact. energy: -4.012 local terms energy: -521.242182 where: bonds (distance) C4'-P energy: -91.262 bonds (distance) P-C4' energy: -89.277 flat angles C4'-P-C4' energy: -117.605 flat angles P-C4'-P energy: -69.157 tors. eta vs tors. theta energy: -153.941 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1819.108873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.108873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.591999 (E_RNA) where: Base-Base interactions energy: -1323.250 where: short stacking energy: -541.798 Base-Backbone interact. energy: -2.491 local terms energy: -502.850589 where: bonds (distance) C4'-P energy: -95.512 bonds (distance) P-C4' energy: -93.034 flat angles C4'-P-C4' energy: -112.016 flat angles P-C4'-P energy: -67.515 tors. eta vs tors. theta energy: -134.773 Dist. restrs. and SS energy: 9.483 (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: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1688.155497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.155497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.243503 (E_RNA) where: Base-Base interactions energy: -1202.290 where: short stacking energy: -494.346 Base-Backbone interact. energy: -0.971 local terms energy: -489.982706 where: bonds (distance) C4'-P energy: -93.234 bonds (distance) P-C4' energy: -87.953 flat angles C4'-P-C4' energy: -111.314 flat angles P-C4'-P energy: -72.282 tors. eta vs tors. theta energy: -125.199 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1639.148254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.148254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.718837 (E_RNA) where: Base-Base interactions energy: -1194.558 where: short stacking energy: -491.281 Base-Backbone interact. energy: 1.265 local terms energy: -450.425280 where: bonds (distance) C4'-P energy: -87.304 bonds (distance) P-C4' energy: -87.063 flat angles C4'-P-C4' energy: -98.076 flat angles P-C4'-P energy: -58.057 tors. eta vs tors. theta energy: -119.925 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1617.570107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.570107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.675905 (E_RNA) where: Base-Base interactions energy: -1171.907 where: short stacking energy: -502.133 Base-Backbone interact. energy: -3.172 local terms energy: -462.596788 where: bonds (distance) C4'-P energy: -97.744 bonds (distance) P-C4' energy: -76.153 flat angles C4'-P-C4' energy: -93.437 flat angles P-C4'-P energy: -58.447 tors. eta vs tors. theta energy: -136.816 Dist. restrs. and SS energy: 20.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1556.835200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.835200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.480155 (E_RNA) where: Base-Base interactions energy: -1108.487 where: short stacking energy: -461.780 Base-Backbone interact. energy: -0.741 local terms energy: -455.252498 where: bonds (distance) C4'-P energy: -82.304 bonds (distance) P-C4' energy: -94.088 flat angles C4'-P-C4' energy: -106.732 flat angles P-C4'-P energy: -54.405 tors. eta vs tors. theta energy: -117.724 Dist. restrs. and SS energy: 7.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2170.025745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.025745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.630314 (E_RNA) where: Base-Base interactions energy: -1568.143 where: short stacking energy: -640.787 Base-Backbone interact. energy: -2.408 local terms energy: -601.079898 where: bonds (distance) C4'-P energy: -103.298 bonds (distance) P-C4' energy: -114.970 flat angles C4'-P-C4' energy: -122.866 flat angles P-C4'-P energy: -87.899 tors. eta vs tors. theta energy: -172.046 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2136.795698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.795698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.731069 (E_RNA) where: Base-Base interactions energy: -1545.448 where: short stacking energy: -650.296 Base-Backbone interact. energy: -3.545 local terms energy: -590.737385 where: bonds (distance) C4'-P energy: -95.914 bonds (distance) P-C4' energy: -109.248 flat angles C4'-P-C4' energy: -131.039 flat angles P-C4'-P energy: -83.289 tors. eta vs tors. theta energy: -171.248 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: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2087.308314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.308314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.242764 (E_RNA) where: Base-Base interactions energy: -1509.593 where: short stacking energy: -632.770 Base-Backbone interact. energy: -0.536 local terms energy: -583.113650 where: bonds (distance) C4'-P energy: -101.325 bonds (distance) P-C4' energy: -105.216 flat angles C4'-P-C4' energy: -125.598 flat angles P-C4'-P energy: -81.793 tors. eta vs tors. theta energy: -169.181 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2031.995316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.995316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.397027 (E_RNA) where: Base-Base interactions energy: -1469.302 where: short stacking energy: -607.033 Base-Backbone interact. energy: 0.263 local terms energy: -565.358063 where: bonds (distance) C4'-P energy: -94.115 bonds (distance) P-C4' energy: -104.887 flat angles C4'-P-C4' energy: -137.519 flat angles P-C4'-P energy: -72.823 tors. eta vs tors. theta energy: -156.015 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: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1926.518200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.518200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.899315 (E_RNA) where: Base-Base interactions energy: -1389.380 where: short stacking energy: -581.404 Base-Backbone interact. energy: -1.973 local terms energy: -540.546716 where: bonds (distance) C4'-P energy: -100.333 bonds (distance) P-C4' energy: -101.289 flat angles C4'-P-C4' energy: -107.384 flat angles P-C4'-P energy: -83.821 tors. eta vs tors. theta energy: -147.720 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1806.154503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.154503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.254252 (E_RNA) where: Base-Base interactions energy: -1297.237 where: short stacking energy: -536.622 Base-Backbone interact. energy: -1.702 local terms energy: -517.314940 where: bonds (distance) C4'-P energy: -90.005 bonds (distance) P-C4' energy: -91.798 flat angles C4'-P-C4' energy: -121.121 flat angles P-C4'-P energy: -79.156 tors. eta vs tors. theta energy: -135.235 Dist. restrs. and SS energy: 10.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1684.199183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.199183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.834039 (E_RNA) where: Base-Base interactions energy: -1225.325 where: short stacking energy: -509.380 Base-Backbone interact. energy: 2.471 local terms energy: -467.979904 where: bonds (distance) C4'-P energy: -75.980 bonds (distance) P-C4' energy: -80.840 flat angles C4'-P-C4' energy: -113.055 flat angles P-C4'-P energy: -71.624 tors. eta vs tors. theta energy: -126.481 Dist. restrs. and SS energy: 6.635 (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: 218 Temperature: 1.250000 Total energy: -1662.599995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.599995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.466876 (E_RNA) where: Base-Base interactions energy: -1192.262 where: short stacking energy: -479.853 Base-Backbone interact. energy: 1.317 local terms energy: -480.522317 where: bonds (distance) C4'-P energy: -84.667 bonds (distance) P-C4' energy: -91.290 flat angles C4'-P-C4' energy: -111.247 flat angles P-C4'-P energy: -61.690 tors. eta vs tors. theta energy: -131.629 Dist. restrs. and SS energy: 8.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1613.346707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.346707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.596680 (E_RNA) where: Base-Base interactions energy: -1161.244 where: short stacking energy: -485.200 Base-Backbone interact. energy: -1.072 local terms energy: -464.280386 where: bonds (distance) C4'-P energy: -85.674 bonds (distance) P-C4' energy: -92.165 flat angles C4'-P-C4' energy: -107.951 flat angles P-C4'-P energy: -58.999 tors. eta vs tors. theta energy: -119.492 Dist. restrs. and SS energy: 13.250 (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: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1551.004048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.004048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.337438 (E_RNA) where: Base-Base interactions energy: -1129.637 where: short stacking energy: -481.603 Base-Backbone interact. energy: -1.278 local terms energy: -428.422114 where: bonds (distance) C4'-P energy: -67.512 bonds (distance) P-C4' energy: -84.480 flat angles C4'-P-C4' energy: -90.317 flat angles P-C4'-P energy: -65.434 tors. eta vs tors. theta energy: -120.679 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: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2166.730943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.730943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.710990 (E_RNA) where: Base-Base interactions energy: -1556.159 where: short stacking energy: -637.172 Base-Backbone interact. energy: -2.424 local terms energy: -609.128436 where: bonds (distance) C4'-P energy: -110.216 bonds (distance) P-C4' energy: -112.837 flat angles C4'-P-C4' energy: -117.924 flat angles P-C4'-P energy: -94.139 tors. eta vs tors. theta energy: -174.012 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: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2140.005115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.005115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.630928 (E_RNA) where: Base-Base interactions energy: -1540.357 where: short stacking energy: -633.652 Base-Backbone interact. energy: -2.003 local terms energy: -600.271115 where: bonds (distance) C4'-P energy: -109.936 bonds (distance) P-C4' energy: -104.517 flat angles C4'-P-C4' energy: -130.557 flat angles P-C4'-P energy: -84.275 tors. eta vs tors. theta energy: -170.986 Dist. restrs. and SS energy: 2.626 (S_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: 219 Temperature: 1.000000 Total energy: -2099.362830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.362830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.215783 (E_RNA) where: Base-Base interactions energy: -1531.381 where: short stacking energy: -634.727 Base-Backbone interact. energy: -2.607 local terms energy: -572.227768 where: bonds (distance) C4'-P energy: -98.772 bonds (distance) P-C4' energy: -105.284 flat angles C4'-P-C4' energy: -127.365 flat angles P-C4'-P energy: -74.888 tors. eta vs tors. theta energy: -165.919 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2006.107185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.107185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.388266 (E_RNA) where: Base-Base interactions energy: -1454.428 where: short stacking energy: -605.127 Base-Backbone interact. energy: -0.899 local terms energy: -552.060876 where: bonds (distance) C4'-P energy: -112.136 bonds (distance) P-C4' energy: -85.834 flat angles C4'-P-C4' energy: -128.437 flat angles P-C4'-P energy: -66.756 tors. eta vs tors. theta energy: -158.898 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: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1896.272411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.272411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.472793 (E_RNA) where: Base-Base interactions energy: -1362.701 where: short stacking energy: -582.913 Base-Backbone interact. energy: -0.952 local terms energy: -539.819112 where: bonds (distance) C4'-P energy: -109.722 bonds (distance) P-C4' energy: -105.170 flat angles C4'-P-C4' energy: -112.210 flat angles P-C4'-P energy: -63.610 tors. eta vs tors. theta energy: -149.108 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1880.150260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.150260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.762439 (E_RNA) where: Base-Base interactions energy: -1348.785 where: short stacking energy: -556.962 Base-Backbone interact. energy: -0.329 local terms energy: -540.648768 where: bonds (distance) C4'-P energy: -95.455 bonds (distance) P-C4' energy: -100.347 flat angles C4'-P-C4' energy: -122.291 flat angles P-C4'-P energy: -78.025 tors. eta vs tors. theta energy: -144.531 Dist. restrs. and SS energy: 9.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1701.505831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.505831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.945727 (E_RNA) where: Base-Base interactions energy: -1225.091 where: short stacking energy: -532.364 Base-Backbone interact. energy: 1.898 local terms energy: -484.752300 where: bonds (distance) C4'-P energy: -84.599 bonds (distance) P-C4' energy: -102.253 flat angles C4'-P-C4' energy: -103.548 flat angles P-C4'-P energy: -66.280 tors. eta vs tors. theta energy: -128.073 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1662.892253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.892253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.234327 (E_RNA) where: Base-Base interactions energy: -1180.993 where: short stacking energy: -479.837 Base-Backbone interact. energy: -2.246 local terms energy: -491.996045 where: bonds (distance) C4'-P energy: -79.987 bonds (distance) P-C4' energy: -102.204 flat angles C4'-P-C4' energy: -110.706 flat angles P-C4'-P energy: -67.973 tors. eta vs tors. theta energy: -131.125 Dist. restrs. and SS energy: 12.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1573.306216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.306216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.807853 (E_RNA) where: Base-Base interactions energy: -1116.522 where: short stacking energy: -475.405 Base-Backbone interact. energy: -2.305 local terms energy: -467.980264 where: bonds (distance) C4'-P energy: -99.600 bonds (distance) P-C4' energy: -105.296 flat angles C4'-P-C4' energy: -100.311 flat angles P-C4'-P energy: -47.302 tors. eta vs tors. theta energy: -115.471 Dist. restrs. and SS energy: 13.502 (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: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1514.354379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.354379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.567924 (E_RNA) where: Base-Base interactions energy: -1101.707 where: short stacking energy: -462.203 Base-Backbone interact. energy: -2.838 local terms energy: -419.022883 where: bonds (distance) C4'-P energy: -74.919 bonds (distance) P-C4' energy: -83.773 flat angles C4'-P-C4' energy: -101.028 flat angles P-C4'-P energy: -48.362 tors. eta vs tors. theta energy: -110.940 Dist. restrs. and SS energy: 9.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2188.500368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.500368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.070256 (E_RNA) where: Base-Base interactions energy: -1596.542 where: short stacking energy: -644.234 Base-Backbone interact. energy: 0.442 local terms energy: -594.970017 where: bonds (distance) C4'-P energy: -97.363 bonds (distance) P-C4' energy: -113.218 flat angles C4'-P-C4' energy: -121.265 flat angles P-C4'-P energy: -89.108 tors. eta vs tors. theta energy: -174.015 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2144.657397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.657397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.600899 (E_RNA) where: Base-Base interactions energy: -1552.684 where: short stacking energy: -643.448 Base-Backbone interact. energy: -1.659 local terms energy: -591.258172 where: bonds (distance) C4'-P energy: -108.854 bonds (distance) P-C4' energy: -112.101 flat angles C4'-P-C4' energy: -114.217 flat angles P-C4'-P energy: -83.068 tors. eta vs tors. theta energy: -173.018 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: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2057.212976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.212976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.232438 (E_RNA) where: Base-Base interactions energy: -1486.449 where: short stacking energy: -638.669 Base-Backbone interact. energy: -2.625 local terms energy: -576.158329 where: bonds (distance) C4'-P energy: -98.081 bonds (distance) P-C4' energy: -103.716 flat angles C4'-P-C4' energy: -124.645 flat angles P-C4'-P energy: -89.581 tors. eta vs tors. theta energy: -160.136 Dist. restrs. and SS energy: 8.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2021.985218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.985218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.204747 (E_RNA) where: Base-Base interactions energy: -1461.999 where: short stacking energy: -599.350 Base-Backbone interact. energy: -2.229 local terms energy: -561.977226 where: bonds (distance) C4'-P energy: -98.750 bonds (distance) P-C4' energy: -98.557 flat angles C4'-P-C4' energy: -117.755 flat angles P-C4'-P energy: -85.845 tors. eta vs tors. theta energy: -161.071 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1900.939239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.939239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.241443 (E_RNA) where: Base-Base interactions energy: -1361.417 where: short stacking energy: -548.351 Base-Backbone interact. energy: -2.258 local terms energy: -545.566263 where: bonds (distance) C4'-P energy: -105.340 bonds (distance) P-C4' energy: -82.019 flat angles C4'-P-C4' energy: -128.302 flat angles P-C4'-P energy: -77.798 tors. eta vs tors. theta energy: -152.107 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1895.979870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.979870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.574623 (E_RNA) where: Base-Base interactions energy: -1370.145 where: short stacking energy: -586.738 Base-Backbone interact. energy: -2.213 local terms energy: -534.216585 where: bonds (distance) C4'-P energy: -82.796 bonds (distance) P-C4' energy: -98.855 flat angles C4'-P-C4' energy: -123.811 flat angles P-C4'-P energy: -72.518 tors. eta vs tors. theta energy: -156.237 Dist. restrs. and SS energy: 10.595 (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: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1704.676207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.676207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.771478 (E_RNA) where: Base-Base interactions energy: -1222.564 where: short stacking energy: -509.448 Base-Backbone interact. energy: -0.710 local terms energy: -490.498087 where: bonds (distance) C4'-P energy: -97.601 bonds (distance) P-C4' energy: -97.418 flat angles C4'-P-C4' energy: -104.715 flat angles P-C4'-P energy: -60.520 tors. eta vs tors. theta energy: -130.244 Dist. restrs. and SS energy: 9.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1642.639325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.639325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.171355 (E_RNA) where: Base-Base interactions energy: -1193.412 where: short stacking energy: -469.113 Base-Backbone interact. energy: -2.223 local terms energy: -459.536490 where: bonds (distance) C4'-P energy: -101.172 bonds (distance) P-C4' energy: -79.673 flat angles C4'-P-C4' energy: -103.264 flat angles P-C4'-P energy: -55.299 tors. eta vs tors. theta energy: -120.129 Dist. restrs. and SS energy: 12.532 (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: 220 Temperature: 1.300000 Total energy: -1584.498117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.498117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.370812 (E_RNA) where: Base-Base interactions energy: -1117.050 where: short stacking energy: -454.817 Base-Backbone interact. energy: -0.891 local terms energy: -472.429221 where: bonds (distance) C4'-P energy: -92.104 bonds (distance) P-C4' energy: -88.580 flat angles C4'-P-C4' energy: -105.872 flat angles P-C4'-P energy: -75.019 tors. eta vs tors. theta energy: -110.853 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1498.939428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.939428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.836007 (E_RNA) where: Base-Base interactions energy: -1096.487 where: short stacking energy: -431.580 Base-Backbone interact. energy: 1.636 local terms energy: -410.985325 where: bonds (distance) C4'-P energy: -69.374 bonds (distance) P-C4' energy: -87.648 flat angles C4'-P-C4' energy: -102.432 flat angles P-C4'-P energy: -55.538 tors. eta vs tors. theta energy: -95.993 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2196.096683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.096683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.231764 (E_RNA) where: Base-Base interactions energy: -1580.752 where: short stacking energy: -662.897 Base-Backbone interact. energy: -1.065 local terms energy: -617.415578 where: bonds (distance) C4'-P energy: -113.440 bonds (distance) P-C4' energy: -108.644 flat angles C4'-P-C4' energy: -126.803 flat angles P-C4'-P energy: -89.011 tors. eta vs tors. theta energy: -179.517 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2120.460180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.460180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.112117 (E_RNA) where: Base-Base interactions energy: -1521.033 where: short stacking energy: -630.469 Base-Backbone interact. energy: -1.846 local terms energy: -599.232614 where: bonds (distance) C4'-P energy: -116.576 bonds (distance) P-C4' energy: -104.893 flat angles C4'-P-C4' energy: -128.106 flat angles P-C4'-P energy: -77.415 tors. eta vs tors. theta energy: -172.242 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2069.241156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.241156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.967503 (E_RNA) where: Base-Base interactions energy: -1494.172 where: short stacking energy: -600.589 Base-Backbone interact. energy: -0.213 local terms energy: -580.583087 where: bonds (distance) C4'-P energy: -107.355 bonds (distance) P-C4' energy: -112.964 flat angles C4'-P-C4' energy: -116.790 flat angles P-C4'-P energy: -87.152 tors. eta vs tors. theta energy: -156.322 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2022.135183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.135183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.670175 (E_RNA) where: Base-Base interactions energy: -1469.147 where: short stacking energy: -601.162 Base-Backbone interact. energy: -1.583 local terms energy: -553.939607 where: bonds (distance) C4'-P energy: -100.932 bonds (distance) P-C4' energy: -105.012 flat angles C4'-P-C4' energy: -100.141 flat angles P-C4'-P energy: -92.944 tors. eta vs tors. theta energy: -154.910 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: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1900.130304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.130304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.692826 (E_RNA) where: Base-Base interactions energy: -1382.915 where: short stacking energy: -565.981 Base-Backbone interact. energy: -0.345 local terms energy: -522.432069 where: bonds (distance) C4'-P energy: -88.514 bonds (distance) P-C4' energy: -96.017 flat angles C4'-P-C4' energy: -110.643 flat angles P-C4'-P energy: -78.933 tors. eta vs tors. theta energy: -148.326 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: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1846.262557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.262557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.650636 (E_RNA) where: Base-Base interactions energy: -1330.745 where: short stacking energy: -559.145 Base-Backbone interact. energy: -0.052 local terms energy: -523.854069 where: bonds (distance) C4'-P energy: -97.821 bonds (distance) P-C4' energy: -94.523 flat angles C4'-P-C4' energy: -109.070 flat angles P-C4'-P energy: -72.817 tors. eta vs tors. theta energy: -149.624 Dist. restrs. and SS energy: 8.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1763.668325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.668325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.633798 (E_RNA) where: Base-Base interactions energy: -1274.896 where: short stacking energy: -535.737 Base-Backbone interact. energy: -1.898 local terms energy: -490.839859 where: bonds (distance) C4'-P energy: -88.613 bonds (distance) P-C4' energy: -90.830 flat angles C4'-P-C4' energy: -109.146 flat angles P-C4'-P energy: -65.512 tors. eta vs tors. theta energy: -136.739 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1658.469700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.469700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.953896 (E_RNA) where: Base-Base interactions energy: -1181.173 where: short stacking energy: -495.278 Base-Backbone interact. energy: -1.113 local terms energy: -489.667757 where: bonds (distance) C4'-P energy: -81.433 bonds (distance) P-C4' energy: -106.948 flat angles C4'-P-C4' energy: -113.108 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -119.308 Dist. restrs. and SS energy: 13.484 (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: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1562.196678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.196678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.943511 (E_RNA) where: Base-Base interactions energy: -1117.223 where: short stacking energy: -458.309 Base-Backbone interact. energy: -0.508 local terms energy: -454.211643 where: bonds (distance) C4'-P energy: -102.595 bonds (distance) P-C4' energy: -79.799 flat angles C4'-P-C4' energy: -93.181 flat angles P-C4'-P energy: -65.628 tors. eta vs tors. theta energy: -113.009 Dist. restrs. and SS energy: 9.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1548.702432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.702432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.746887 (E_RNA) where: Base-Base interactions energy: -1109.031 where: short stacking energy: -457.439 Base-Backbone interact. energy: -3.043 local terms energy: -446.672816 where: bonds (distance) C4'-P energy: -73.402 bonds (distance) P-C4' energy: -94.888 flat angles C4'-P-C4' energy: -99.019 flat angles P-C4'-P energy: -60.361 tors. eta vs tors. theta energy: -119.003 Dist. restrs. and SS energy: 10.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2175.732182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.732182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.395056 (E_RNA) where: Base-Base interactions energy: -1563.007 where: short stacking energy: -644.662 Base-Backbone interact. energy: -0.801 local terms energy: -613.587576 where: bonds (distance) C4'-P energy: -108.759 bonds (distance) P-C4' energy: -115.072 flat angles C4'-P-C4' energy: -127.503 flat angles P-C4'-P energy: -84.463 tors. eta vs tors. theta energy: -177.791 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2138.918891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.918891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.146869 (E_RNA) where: Base-Base interactions energy: -1534.017 where: short stacking energy: -628.525 Base-Backbone interact. energy: -3.197 local terms energy: -602.933183 where: bonds (distance) C4'-P energy: -117.167 bonds (distance) P-C4' energy: -104.726 flat angles C4'-P-C4' energy: -127.817 flat angles P-C4'-P energy: -84.047 tors. eta vs tors. theta energy: -169.177 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: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2068.057311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.057311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.885526 (E_RNA) where: Base-Base interactions energy: -1520.385 where: short stacking energy: -610.057 Base-Backbone interact. energy: 0.100 local terms energy: -555.600596 where: bonds (distance) C4'-P energy: -97.696 bonds (distance) P-C4' energy: -108.337 flat angles C4'-P-C4' energy: -122.039 flat angles P-C4'-P energy: -72.256 tors. eta vs tors. theta energy: -155.272 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2007.419425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.419425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.361949 (E_RNA) where: Base-Base interactions energy: -1457.270 where: short stacking energy: -580.168 Base-Backbone interact. energy: -1.519 local terms energy: -550.573562 where: bonds (distance) C4'-P energy: -88.378 bonds (distance) P-C4' energy: -110.055 flat angles C4'-P-C4' energy: -120.254 flat angles P-C4'-P energy: -78.584 tors. eta vs tors. theta energy: -153.303 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1939.380363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.380363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.102363 (E_RNA) where: Base-Base interactions energy: -1378.233 where: short stacking energy: -574.430 Base-Backbone interact. energy: 1.856 local terms energy: -572.725874 where: bonds (distance) C4'-P energy: -105.558 bonds (distance) P-C4' energy: -112.559 flat angles C4'-P-C4' energy: -119.695 flat angles P-C4'-P energy: -82.635 tors. eta vs tors. theta energy: -152.279 Dist. restrs. and SS energy: 9.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1890.455530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.455530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.788335 (E_RNA) where: Base-Base interactions energy: -1368.095 where: short stacking energy: -589.680 Base-Backbone interact. energy: -1.152 local terms energy: -526.541596 where: bonds (distance) C4'-P energy: -81.108 bonds (distance) P-C4' energy: -92.106 flat angles C4'-P-C4' energy: -109.087 flat angles P-C4'-P energy: -77.740 tors. eta vs tors. theta energy: -166.499 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: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1731.949273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.949273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.882480 (E_RNA) where: Base-Base interactions energy: -1264.841 where: short stacking energy: -519.943 Base-Backbone interact. energy: -0.011 local terms energy: -473.030253 where: bonds (distance) C4'-P energy: -80.118 bonds (distance) P-C4' energy: -81.913 flat angles C4'-P-C4' energy: -108.864 flat angles P-C4'-P energy: -65.205 tors. eta vs tors. theta energy: -136.930 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1675.933225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.933225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.944394 (E_RNA) where: Base-Base interactions energy: -1207.210 where: short stacking energy: -503.004 Base-Backbone interact. energy: -2.149 local terms energy: -478.585589 where: bonds (distance) C4'-P energy: -79.901 bonds (distance) P-C4' energy: -89.333 flat angles C4'-P-C4' energy: -98.393 flat angles P-C4'-P energy: -78.371 tors. eta vs tors. theta energy: -132.588 Dist. restrs. and SS energy: 12.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1609.893120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.893120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.156956 (E_RNA) where: Base-Base interactions energy: -1165.231 where: short stacking energy: -482.191 Base-Backbone interact. energy: 1.184 local terms energy: -456.110192 where: bonds (distance) C4'-P energy: -74.138 bonds (distance) P-C4' energy: -83.099 flat angles C4'-P-C4' energy: -101.593 flat angles P-C4'-P energy: -65.537 tors. eta vs tors. theta energy: -131.743 Dist. restrs. and SS energy: 10.264 (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: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1511.301017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.301017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.469275 (E_RNA) where: Base-Base interactions energy: -1075.672 where: short stacking energy: -462.991 Base-Backbone interact. energy: -2.433 local terms energy: -443.364908 where: bonds (distance) C4'-P energy: -97.993 bonds (distance) P-C4' energy: -90.277 flat angles C4'-P-C4' energy: -101.131 flat angles P-C4'-P energy: -46.077 tors. eta vs tors. theta energy: -107.887 Dist. restrs. and SS energy: 10.168 (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: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2193.702265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.702265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.847362 (E_RNA) where: Base-Base interactions energy: -1561.978 where: short stacking energy: -660.695 Base-Backbone interact. energy: -4.129 local terms energy: -629.741063 where: bonds (distance) C4'-P energy: -117.082 bonds (distance) P-C4' energy: -111.239 flat angles C4'-P-C4' energy: -127.679 flat angles P-C4'-P energy: -89.012 tors. eta vs tors. theta energy: -184.728 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: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2127.962109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.962109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.119084 (E_RNA) where: Base-Base interactions energy: -1541.217 where: short stacking energy: -633.931 Base-Backbone interact. energy: -2.915 local terms energy: -587.986263 where: bonds (distance) C4'-P energy: -103.195 bonds (distance) P-C4' energy: -120.112 flat angles C4'-P-C4' energy: -123.307 flat angles P-C4'-P energy: -76.514 tors. eta vs tors. theta energy: -164.858 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: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2088.549020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.549020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.058781 (E_RNA) where: Base-Base interactions energy: -1503.229 where: short stacking energy: -601.671 Base-Backbone interact. energy: -2.071 local terms energy: -586.758864 where: bonds (distance) C4'-P energy: -105.902 bonds (distance) P-C4' energy: -110.139 flat angles C4'-P-C4' energy: -120.391 flat angles P-C4'-P energy: -85.247 tors. eta vs tors. theta energy: -165.080 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: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1988.555944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.555944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.351705 (E_RNA) where: Base-Base interactions energy: -1435.720 where: short stacking energy: -572.649 Base-Backbone interact. energy: -4.122 local terms energy: -550.509621 where: bonds (distance) C4'-P energy: -100.202 bonds (distance) P-C4' energy: -101.478 flat angles C4'-P-C4' energy: -122.733 flat angles P-C4'-P energy: -71.325 tors. eta vs tors. theta energy: -154.771 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1875.573140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.573140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.555824 (E_RNA) where: Base-Base interactions energy: -1336.693 where: short stacking energy: -567.971 Base-Backbone interact. energy: 0.015 local terms energy: -551.877892 where: bonds (distance) C4'-P energy: -101.589 bonds (distance) P-C4' energy: -96.591 flat angles C4'-P-C4' energy: -115.448 flat angles P-C4'-P energy: -71.843 tors. eta vs tors. theta energy: -166.407 Dist. restrs. and SS energy: 12.983 (S_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: 223 Temperature: 1.150000 Total energy: -1876.611332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.611332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.158630 (E_RNA) where: Base-Base interactions energy: -1366.576 where: short stacking energy: -588.646 Base-Backbone interact. energy: -1.320 local terms energy: -512.262639 where: bonds (distance) C4'-P energy: -86.125 bonds (distance) P-C4' energy: -100.024 flat angles C4'-P-C4' energy: -112.458 flat angles P-C4'-P energy: -60.016 tors. eta vs tors. theta energy: -153.639 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1710.685020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.685020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.327036 (E_RNA) where: Base-Base interactions energy: -1227.597 where: short stacking energy: -465.910 Base-Backbone interact. energy: 0.389 local terms energy: -487.118816 where: bonds (distance) C4'-P energy: -90.960 bonds (distance) P-C4' energy: -106.336 flat angles C4'-P-C4' energy: -110.052 flat angles P-C4'-P energy: -47.349 tors. eta vs tors. theta energy: -132.422 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1644.829010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.829010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.009329 (E_RNA) where: Base-Base interactions energy: -1178.116 where: short stacking energy: -481.655 Base-Backbone interact. energy: -1.196 local terms energy: -473.697127 where: bonds (distance) C4'-P energy: -97.323 bonds (distance) P-C4' energy: -84.851 flat angles C4'-P-C4' energy: -111.953 flat angles P-C4'-P energy: -60.588 tors. eta vs tors. theta energy: -118.982 Dist. restrs. and SS energy: 8.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1623.425512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.425512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.908675 (E_RNA) where: Base-Base interactions energy: -1159.199 where: short stacking energy: -475.666 Base-Backbone interact. energy: 2.119 local terms energy: -475.828364 where: bonds (distance) C4'-P energy: -85.717 bonds (distance) P-C4' energy: -95.911 flat angles C4'-P-C4' energy: -105.037 flat angles P-C4'-P energy: -75.358 tors. eta vs tors. theta energy: -113.805 Dist. restrs. and SS energy: 9.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1529.811680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.811680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.496919 (E_RNA) where: Base-Base interactions energy: -1087.321 where: short stacking energy: -473.341 Base-Backbone interact. energy: 2.471 local terms energy: -455.647212 where: bonds (distance) C4'-P energy: -87.502 bonds (distance) P-C4' energy: -85.647 flat angles C4'-P-C4' energy: -101.958 flat angles P-C4'-P energy: -76.170 tors. eta vs tors. theta energy: -104.371 Dist. restrs. and SS energy: 10.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2149.381565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.381565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.144080 (E_RNA) where: Base-Base interactions energy: -1545.945 where: short stacking energy: -639.026 Base-Backbone interact. energy: -5.169 local terms energy: -603.029813 where: bonds (distance) C4'-P energy: -111.430 bonds (distance) P-C4' energy: -114.187 flat angles C4'-P-C4' energy: -122.531 flat angles P-C4'-P energy: -87.057 tors. eta vs tors. theta energy: -167.825 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2150.790859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.790859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.556248 (E_RNA) where: Base-Base interactions energy: -1528.453 where: short stacking energy: -625.775 Base-Backbone interact. energy: -0.989 local terms energy: -624.114453 where: bonds (distance) C4'-P energy: -112.815 bonds (distance) P-C4' energy: -113.954 flat angles C4'-P-C4' energy: -127.983 flat angles P-C4'-P energy: -95.524 tors. eta vs tors. theta energy: -173.837 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2082.331954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.331954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.481472 (E_RNA) where: Base-Base interactions energy: -1510.024 where: short stacking energy: -624.320 Base-Backbone interact. energy: -3.418 local terms energy: -571.039495 where: bonds (distance) C4'-P energy: -109.340 bonds (distance) P-C4' energy: -105.728 flat angles C4'-P-C4' energy: -111.869 flat angles P-C4'-P energy: -77.094 tors. eta vs tors. theta energy: -167.009 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1983.942763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.942763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.876972 (E_RNA) where: Base-Base interactions energy: -1465.887 where: short stacking energy: -585.249 Base-Backbone interact. energy: -0.949 local terms energy: -521.041300 where: bonds (distance) C4'-P energy: -85.088 bonds (distance) P-C4' energy: -91.782 flat angles C4'-P-C4' energy: -113.160 flat angles P-C4'-P energy: -73.851 tors. eta vs tors. theta energy: -157.160 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: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1928.782940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.782940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.887838 (E_RNA) where: Base-Base interactions energy: -1397.889 where: short stacking energy: -579.114 Base-Backbone interact. energy: -1.228 local terms energy: -533.770410 where: bonds (distance) C4'-P energy: -96.154 bonds (distance) P-C4' energy: -102.776 flat angles C4'-P-C4' energy: -114.205 flat angles P-C4'-P energy: -61.122 tors. eta vs tors. theta energy: -159.513 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1829.827755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.827755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.083416 (E_RNA) where: Base-Base interactions energy: -1306.604 where: short stacking energy: -566.845 Base-Backbone interact. energy: -2.037 local terms energy: -535.442623 where: bonds (distance) C4'-P energy: -87.250 bonds (distance) P-C4' energy: -104.891 flat angles C4'-P-C4' energy: -124.021 flat angles P-C4'-P energy: -67.847 tors. eta vs tors. theta energy: -151.434 Dist. restrs. and SS energy: 14.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1719.685079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.685079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.295718 (E_RNA) where: Base-Base interactions energy: -1234.109 where: short stacking energy: -515.659 Base-Backbone interact. energy: -1.100 local terms energy: -490.086516 where: bonds (distance) C4'-P energy: -99.953 bonds (distance) P-C4' energy: -87.334 flat angles C4'-P-C4' energy: -104.276 flat angles P-C4'-P energy: -69.020 tors. eta vs tors. theta energy: -129.504 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: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1598.193145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.193145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.560273 (E_RNA) where: Base-Base interactions energy: -1148.147 where: short stacking energy: -457.590 Base-Backbone interact. energy: -3.851 local terms energy: -455.562905 where: bonds (distance) C4'-P energy: -81.372 bonds (distance) P-C4' energy: -94.617 flat angles C4'-P-C4' energy: -112.107 flat angles P-C4'-P energy: -61.012 tors. eta vs tors. theta energy: -106.455 Dist. restrs. and SS energy: 9.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1597.396629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.396629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.640663 (E_RNA) where: Base-Base interactions energy: -1151.617 where: short stacking energy: -462.305 Base-Backbone interact. energy: 0.343 local terms energy: -455.366957 where: bonds (distance) C4'-P energy: -77.580 bonds (distance) P-C4' energy: -99.473 flat angles C4'-P-C4' energy: -103.245 flat angles P-C4'-P energy: -58.909 tors. eta vs tors. theta energy: -116.161 Dist. restrs. and SS energy: 9.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1520.938426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.938426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.324526 (E_RNA) where: Base-Base interactions energy: -1054.691 where: short stacking energy: -431.229 Base-Backbone interact. energy: -2.069 local terms energy: -477.565424 where: bonds (distance) C4'-P energy: -66.066 bonds (distance) P-C4' energy: -100.582 flat angles C4'-P-C4' energy: -125.358 flat angles P-C4'-P energy: -70.433 tors. eta vs tors. theta energy: -115.126 Dist. restrs. and SS energy: 13.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2182.313242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.313242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.016993 (E_RNA) where: Base-Base interactions energy: -1569.515 where: short stacking energy: -626.824 Base-Backbone interact. energy: -1.117 local terms energy: -617.385181 where: bonds (distance) C4'-P energy: -109.686 bonds (distance) P-C4' energy: -116.053 flat angles C4'-P-C4' energy: -137.326 flat angles P-C4'-P energy: -85.056 tors. eta vs tors. theta energy: -169.264 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: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2146.054593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.054593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.590443 (E_RNA) where: Base-Base interactions energy: -1544.024 where: short stacking energy: -650.242 Base-Backbone interact. energy: -3.603 local terms energy: -600.962605 where: bonds (distance) C4'-P energy: -88.971 bonds (distance) P-C4' energy: -113.597 flat angles C4'-P-C4' energy: -132.314 flat angles P-C4'-P energy: -94.668 tors. eta vs tors. theta energy: -171.413 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2045.624935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.624935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.942736 (E_RNA) where: Base-Base interactions energy: -1486.660 where: short stacking energy: -604.624 Base-Backbone interact. energy: -2.586 local terms energy: -558.696088 where: bonds (distance) C4'-P energy: -95.806 bonds (distance) P-C4' energy: -111.979 flat angles C4'-P-C4' energy: -117.574 flat angles P-C4'-P energy: -76.691 tors. eta vs tors. theta energy: -156.646 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: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1946.624606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.624606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.429446 (E_RNA) where: Base-Base interactions energy: -1415.533 where: short stacking energy: -575.752 Base-Backbone interact. energy: -2.009 local terms energy: -535.887422 where: bonds (distance) C4'-P energy: -97.577 bonds (distance) P-C4' energy: -97.574 flat angles C4'-P-C4' energy: -110.459 flat angles P-C4'-P energy: -81.583 tors. eta vs tors. theta energy: -148.694 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1899.940753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.940753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.680722 (E_RNA) where: Base-Base interactions energy: -1400.023 where: short stacking energy: -557.552 Base-Backbone interact. energy: 1.030 local terms energy: -507.688284 where: bonds (distance) C4'-P energy: -96.153 bonds (distance) P-C4' energy: -100.415 flat angles C4'-P-C4' energy: -108.573 flat angles P-C4'-P energy: -67.211 tors. eta vs tors. theta energy: -135.337 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1876.148762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.148762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.052093 (E_RNA) where: Base-Base interactions energy: -1327.753 where: short stacking energy: -570.208 Base-Backbone interact. energy: -1.312 local terms energy: -559.987492 where: bonds (distance) C4'-P energy: -93.726 bonds (distance) P-C4' energy: -106.196 flat angles C4'-P-C4' energy: -125.093 flat angles P-C4'-P energy: -85.637 tors. eta vs tors. theta energy: -149.336 Dist. restrs. and SS energy: 12.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1720.718711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.718711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.269220 (E_RNA) where: Base-Base interactions energy: -1251.769 where: short stacking energy: -504.792 Base-Backbone interact. energy: 3.655 local terms energy: -477.155276 where: bonds (distance) C4'-P energy: -80.670 bonds (distance) P-C4' energy: -85.251 flat angles C4'-P-C4' energy: -119.431 flat angles P-C4'-P energy: -69.320 tors. eta vs tors. theta energy: -122.483 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1635.144722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.144722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.755175 (E_RNA) where: Base-Base interactions energy: -1171.229 where: short stacking energy: -477.958 Base-Backbone interact. energy: -0.272 local terms energy: -478.253652 where: bonds (distance) C4'-P energy: -96.289 bonds (distance) P-C4' energy: -93.292 flat angles C4'-P-C4' energy: -110.710 flat angles P-C4'-P energy: -61.449 tors. eta vs tors. theta energy: -116.514 Dist. restrs. and SS energy: 14.610 (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: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1604.283371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.283371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.993379 (E_RNA) where: Base-Base interactions energy: -1149.419 where: short stacking energy: -476.942 Base-Backbone interact. energy: -0.265 local terms energy: -461.308606 where: bonds (distance) C4'-P energy: -84.045 bonds (distance) P-C4' energy: -87.755 flat angles C4'-P-C4' energy: -104.199 flat angles P-C4'-P energy: -62.285 tors. eta vs tors. theta energy: -123.025 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: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1525.588500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.588500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.781151 (E_RNA) where: Base-Base interactions energy: -1115.068 where: short stacking energy: -441.054 Base-Backbone interact. energy: 2.241 local terms energy: -425.953902 where: bonds (distance) C4'-P energy: -82.831 bonds (distance) P-C4' energy: -77.545 flat angles C4'-P-C4' energy: -95.874 flat angles P-C4'-P energy: -58.519 tors. eta vs tors. theta energy: -111.185 Dist. restrs. and SS energy: 13.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2178.150809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.150809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.039922 (E_RNA) where: Base-Base interactions energy: -1549.998 where: short stacking energy: -636.912 Base-Backbone interact. energy: -2.486 local terms energy: -629.556715 where: bonds (distance) C4'-P energy: -123.569 bonds (distance) P-C4' energy: -122.156 flat angles C4'-P-C4' energy: -133.271 flat angles P-C4'-P energy: -82.341 tors. eta vs tors. theta energy: -168.219 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2139.411043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.411043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.280881 (E_RNA) where: Base-Base interactions energy: -1531.923 where: short stacking energy: -659.104 Base-Backbone interact. energy: -2.535 local terms energy: -606.822550 where: bonds (distance) C4'-P energy: -118.235 bonds (distance) P-C4' energy: -117.050 flat angles C4'-P-C4' energy: -125.645 flat angles P-C4'-P energy: -80.809 tors. eta vs tors. theta energy: -165.084 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2078.019940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.019940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.820118 (E_RNA) where: Base-Base interactions energy: -1511.753 where: short stacking energy: -613.576 Base-Backbone interact. energy: -1.776 local terms energy: -567.290421 where: bonds (distance) C4'-P energy: -100.955 bonds (distance) P-C4' energy: -106.500 flat angles C4'-P-C4' energy: -124.326 flat angles P-C4'-P energy: -75.942 tors. eta vs tors. theta energy: -159.567 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: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1937.176397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.176397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.735003 (E_RNA) where: Base-Base interactions energy: -1380.132 where: short stacking energy: -549.393 Base-Backbone interact. energy: -4.339 local terms energy: -554.263754 where: bonds (distance) C4'-P energy: -93.991 bonds (distance) P-C4' energy: -111.022 flat angles C4'-P-C4' energy: -122.024 flat angles P-C4'-P energy: -87.780 tors. eta vs tors. theta energy: -139.447 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1924.133114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.133114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.727823 (E_RNA) where: Base-Base interactions energy: -1405.340 where: short stacking energy: -590.646 Base-Backbone interact. energy: -2.586 local terms energy: -519.801035 where: bonds (distance) C4'-P energy: -96.991 bonds (distance) P-C4' energy: -91.048 flat angles C4'-P-C4' energy: -104.561 flat angles P-C4'-P energy: -73.568 tors. eta vs tors. theta energy: -153.634 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1891.178502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.178502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.465388 (E_RNA) where: Base-Base interactions energy: -1341.521 where: short stacking energy: -579.481 Base-Backbone interact. energy: -3.076 local terms energy: -553.868187 where: bonds (distance) C4'-P energy: -91.158 bonds (distance) P-C4' energy: -103.264 flat angles C4'-P-C4' energy: -121.505 flat angles P-C4'-P energy: -82.707 tors. eta vs tors. theta energy: -155.234 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: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1739.386141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.386141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.041326 (E_RNA) where: Base-Base interactions energy: -1240.728 where: short stacking energy: -517.926 Base-Backbone interact. energy: -1.698 local terms energy: -503.615542 where: bonds (distance) C4'-P energy: -83.254 bonds (distance) P-C4' energy: -115.307 flat angles C4'-P-C4' energy: -109.539 flat angles P-C4'-P energy: -56.439 tors. eta vs tors. theta energy: -139.076 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: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1712.558177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.558177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.200963 (E_RNA) where: Base-Base interactions energy: -1223.286 where: short stacking energy: -504.506 Base-Backbone interact. energy: -3.083 local terms energy: -501.832254 where: bonds (distance) C4'-P energy: -92.343 bonds (distance) P-C4' energy: -99.381 flat angles C4'-P-C4' energy: -108.821 flat angles P-C4'-P energy: -69.181 tors. eta vs tors. theta energy: -132.106 Dist. restrs. and SS energy: 15.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1601.994856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.994856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.639533 (E_RNA) where: Base-Base interactions energy: -1189.641 where: short stacking energy: -490.947 Base-Backbone interact. energy: -1.282 local terms energy: -418.716447 where: bonds (distance) C4'-P energy: -81.844 bonds (distance) P-C4' energy: -78.262 flat angles C4'-P-C4' energy: -102.220 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -113.835 Dist. restrs. and SS energy: 7.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1567.643068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.643068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.722839 (E_RNA) where: Base-Base interactions energy: -1122.949 where: short stacking energy: -472.942 Base-Backbone interact. energy: -2.221 local terms energy: -454.553283 where: bonds (distance) C4'-P energy: -72.311 bonds (distance) P-C4' energy: -92.379 flat angles C4'-P-C4' energy: -100.024 flat angles P-C4'-P energy: -73.990 tors. eta vs tors. theta energy: -115.851 Dist. restrs. and SS energy: 12.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2157.203985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.203985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.530441 (E_RNA) where: Base-Base interactions energy: -1545.522 where: short stacking energy: -651.838 Base-Backbone interact. energy: -2.901 local terms energy: -614.107651 where: bonds (distance) C4'-P energy: -105.756 bonds (distance) P-C4' energy: -112.457 flat angles C4'-P-C4' energy: -133.416 flat angles P-C4'-P energy: -82.767 tors. eta vs tors. theta energy: -179.711 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2119.010778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.010778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.469765 (E_RNA) where: Base-Base interactions energy: -1528.110 where: short stacking energy: -626.276 Base-Backbone interact. energy: -1.944 local terms energy: -590.415439 where: bonds (distance) C4'-P energy: -105.984 bonds (distance) P-C4' energy: -110.768 flat angles C4'-P-C4' energy: -124.392 flat angles P-C4'-P energy: -76.985 tors. eta vs tors. theta energy: -172.286 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: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2062.474310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.474310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.121792 (E_RNA) where: Base-Base interactions energy: -1485.220 where: short stacking energy: -605.270 Base-Backbone interact. energy: -2.136 local terms energy: -577.765511 where: bonds (distance) C4'-P energy: -109.790 bonds (distance) P-C4' energy: -92.430 flat angles C4'-P-C4' energy: -123.608 flat angles P-C4'-P energy: -83.864 tors. eta vs tors. theta energy: -168.073 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: 227 Temperature: 1.050000 Total energy: -2006.369863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.369863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.882143 (E_RNA) where: Base-Base interactions energy: -1447.796 where: short stacking energy: -591.623 Base-Backbone interact. energy: -2.149 local terms energy: -557.936483 where: bonds (distance) C4'-P energy: -102.804 bonds (distance) P-C4' energy: -105.065 flat angles C4'-P-C4' energy: -114.042 flat angles P-C4'-P energy: -90.266 tors. eta vs tors. theta energy: -145.760 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: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1933.420554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.420554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.559213 (E_RNA) where: Base-Base interactions energy: -1377.900 where: short stacking energy: -566.692 Base-Backbone interact. energy: 0.957 local terms energy: -562.616975 where: bonds (distance) C4'-P energy: -92.437 bonds (distance) P-C4' energy: -113.206 flat angles C4'-P-C4' energy: -120.748 flat angles P-C4'-P energy: -90.794 tors. eta vs tors. theta energy: -145.431 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: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1807.253338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.253338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.619660 (E_RNA) where: Base-Base interactions energy: -1304.415 where: short stacking energy: -549.664 Base-Backbone interact. energy: -0.649 local terms energy: -515.555441 where: bonds (distance) C4'-P energy: -87.907 bonds (distance) P-C4' energy: -93.273 flat angles C4'-P-C4' energy: -117.087 flat angles P-C4'-P energy: -70.842 tors. eta vs tors. theta energy: -146.446 Dist. restrs. and SS energy: 13.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1753.591329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.591329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.314977 (E_RNA) where: Base-Base interactions energy: -1258.060 where: short stacking energy: -536.559 Base-Backbone interact. energy: -2.023 local terms energy: -497.232518 where: bonds (distance) C4'-P energy: -89.656 bonds (distance) P-C4' energy: -95.230 flat angles C4'-P-C4' energy: -104.054 flat angles P-C4'-P energy: -67.701 tors. eta vs tors. theta energy: -140.591 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1662.794013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.794013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.297414 (E_RNA) where: Base-Base interactions energy: -1200.710 where: short stacking energy: -499.777 Base-Backbone interact. energy: -1.316 local terms energy: -469.271477 where: bonds (distance) C4'-P energy: -80.331 bonds (distance) P-C4' energy: -97.980 flat angles C4'-P-C4' energy: -108.136 flat angles P-C4'-P energy: -64.209 tors. eta vs tors. theta energy: -118.616 Dist. restrs. and SS energy: 8.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1657.871030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.871030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.248728 (E_RNA) where: Base-Base interactions energy: -1211.943 where: short stacking energy: -503.638 Base-Backbone interact. energy: 3.190 local terms energy: -461.495959 where: bonds (distance) C4'-P energy: -61.214 bonds (distance) P-C4' energy: -99.277 flat angles C4'-P-C4' energy: -109.631 flat angles P-C4'-P energy: -67.639 tors. eta vs tors. theta energy: -123.735 Dist. restrs. and SS energy: 12.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1551.046433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.046433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.480731 (E_RNA) where: Base-Base interactions energy: -1106.231 where: short stacking energy: -442.901 Base-Backbone interact. energy: -2.222 local terms energy: -451.027653 where: bonds (distance) C4'-P energy: -92.460 bonds (distance) P-C4' energy: -80.650 flat angles C4'-P-C4' energy: -107.729 flat angles P-C4'-P energy: -59.488 tors. eta vs tors. theta energy: -110.702 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: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2166.563793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.563793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.688401 (E_RNA) where: Base-Base interactions energy: -1560.750 where: short stacking energy: -646.814 Base-Backbone interact. energy: -3.455 local terms energy: -608.482774 where: bonds (distance) C4'-P energy: -118.825 bonds (distance) P-C4' energy: -99.380 flat angles C4'-P-C4' energy: -133.082 flat angles P-C4'-P energy: -82.539 tors. eta vs tors. theta energy: -174.657 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2122.892219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.892219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.563738 (E_RNA) where: Base-Base interactions energy: -1516.762 where: short stacking energy: -622.162 Base-Backbone interact. energy: -3.236 local terms energy: -605.565834 where: bonds (distance) C4'-P energy: -109.014 bonds (distance) P-C4' energy: -114.102 flat angles C4'-P-C4' energy: -126.764 flat angles P-C4'-P energy: -86.566 tors. eta vs tors. theta energy: -169.120 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2054.566791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.566791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.098066 (E_RNA) where: Base-Base interactions energy: -1474.456 where: short stacking energy: -603.623 Base-Backbone interact. energy: -1.576 local terms energy: -581.066415 where: bonds (distance) C4'-P energy: -114.213 bonds (distance) P-C4' energy: -84.356 flat angles C4'-P-C4' energy: -124.233 flat angles P-C4'-P energy: -92.052 tors. eta vs tors. theta energy: -166.214 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: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1985.418337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.418337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.591319 (E_RNA) where: Base-Base interactions energy: -1440.694 where: short stacking energy: -569.300 Base-Backbone interact. energy: -2.971 local terms energy: -543.925390 where: bonds (distance) C4'-P energy: -96.998 bonds (distance) P-C4' energy: -115.570 flat angles C4'-P-C4' energy: -116.218 flat angles P-C4'-P energy: -73.871 tors. eta vs tors. theta energy: -141.269 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1923.784133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.784133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.294601 (E_RNA) where: Base-Base interactions energy: -1379.706 where: short stacking energy: -566.572 Base-Backbone interact. energy: 0.530 local terms energy: -546.118301 where: bonds (distance) C4'-P energy: -100.571 bonds (distance) P-C4' energy: -110.415 flat angles C4'-P-C4' energy: -116.735 flat angles P-C4'-P energy: -72.899 tors. eta vs tors. theta energy: -145.498 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: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1809.975829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.975829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.263502 (E_RNA) where: Base-Base interactions energy: -1284.065 where: short stacking energy: -547.179 Base-Backbone interact. energy: 0.975 local terms energy: -536.174234 where: bonds (distance) C4'-P energy: -90.948 bonds (distance) P-C4' energy: -104.789 flat angles C4'-P-C4' energy: -117.813 flat angles P-C4'-P energy: -69.543 tors. eta vs tors. theta energy: -153.081 Dist. restrs. and SS energy: 9.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1698.660856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.660856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.331614 (E_RNA) where: Base-Base interactions energy: -1196.284 where: short stacking energy: -491.767 Base-Backbone interact. energy: -1.481 local terms energy: -508.566662 where: bonds (distance) C4'-P energy: -93.561 bonds (distance) P-C4' energy: -101.972 flat angles C4'-P-C4' energy: -116.356 flat angles P-C4'-P energy: -79.706 tors. eta vs tors. theta energy: -116.972 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: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1686.491467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.491467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.785050 (E_RNA) where: Base-Base interactions energy: -1221.780 where: short stacking energy: -489.108 Base-Backbone interact. energy: -3.533 local terms energy: -470.472154 where: bonds (distance) C4'-P energy: -91.306 bonds (distance) P-C4' energy: -101.007 flat angles C4'-P-C4' energy: -106.341 flat angles P-C4'-P energy: -55.338 tors. eta vs tors. theta energy: -116.479 Dist. restrs. and SS energy: 9.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1645.546848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.546848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.250776 (E_RNA) where: Base-Base interactions energy: -1234.831 where: short stacking energy: -499.447 Base-Backbone interact. energy: -2.783 local terms energy: -420.636244 where: bonds (distance) C4'-P energy: -68.691 bonds (distance) P-C4' energy: -74.770 flat angles C4'-P-C4' energy: -92.527 flat angles P-C4'-P energy: -57.336 tors. eta vs tors. theta energy: -127.312 Dist. restrs. and SS energy: 12.704 (S_DIST_RNA) chem. 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: -1520.890242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.890242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.063466 (E_RNA) where: Base-Base interactions energy: -1095.531 where: short stacking energy: -478.455 Base-Backbone interact. energy: 2.465 local terms energy: -437.997181 where: bonds (distance) C4'-P energy: -78.032 bonds (distance) P-C4' energy: -90.765 flat angles C4'-P-C4' energy: -96.679 flat angles P-C4'-P energy: -63.691 tors. eta vs tors. theta energy: -108.831 Dist. restrs. and SS energy: 10.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2174.010545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.010545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.672281 (E_RNA) where: Base-Base interactions energy: -1586.889 where: short stacking energy: -651.517 Base-Backbone interact. energy: 0.081 local terms energy: -591.863994 where: bonds (distance) C4'-P energy: -102.922 bonds (distance) P-C4' energy: -111.933 flat angles C4'-P-C4' energy: -130.374 flat angles P-C4'-P energy: -76.600 tors. eta vs tors. theta energy: -170.035 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2134.303967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.303967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.883030 (E_RNA) where: Base-Base interactions energy: -1510.631 where: short stacking energy: -633.796 Base-Backbone interact. energy: -1.989 local terms energy: -624.263465 where: bonds (distance) C4'-P energy: -113.053 bonds (distance) P-C4' energy: -119.711 flat angles C4'-P-C4' energy: -129.243 flat angles P-C4'-P energy: -85.794 tors. eta vs tors. theta energy: -176.463 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2065.285539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.285539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.625163 (E_RNA) where: Base-Base interactions energy: -1493.868 where: short stacking energy: -616.097 Base-Backbone interact. energy: -1.666 local terms energy: -571.091498 where: bonds (distance) C4'-P energy: -106.852 bonds (distance) P-C4' energy: -106.224 flat angles C4'-P-C4' energy: -122.051 flat angles P-C4'-P energy: -76.733 tors. eta vs tors. theta energy: -159.231 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1983.310401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.310401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.080987 (E_RNA) where: Base-Base interactions energy: -1455.314 where: short stacking energy: -582.358 Base-Backbone interact. energy: -3.158 local terms energy: -528.608457 where: bonds (distance) C4'-P energy: -107.529 bonds (distance) P-C4' energy: -86.303 flat angles C4'-P-C4' energy: -116.940 flat angles P-C4'-P energy: -73.246 tors. eta vs tors. theta energy: -144.589 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: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1965.299717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.299717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.704597 (E_RNA) where: Base-Base interactions energy: -1415.358 where: short stacking energy: -576.228 Base-Backbone interact. energy: -2.886 local terms energy: -548.460549 where: bonds (distance) C4'-P energy: -109.245 bonds (distance) P-C4' energy: -97.923 flat angles C4'-P-C4' energy: -116.655 flat angles P-C4'-P energy: -80.844 tors. eta vs tors. theta energy: -143.793 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: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1835.410170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.410170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.304520 (E_RNA) where: Base-Base interactions energy: -1330.903 where: short stacking energy: -555.783 Base-Backbone interact. energy: -0.708 local terms energy: -510.693321 where: bonds (distance) C4'-P energy: -101.000 bonds (distance) P-C4' energy: -94.987 flat angles C4'-P-C4' energy: -111.057 flat angles P-C4'-P energy: -59.448 tors. eta vs tors. theta energy: -144.201 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1739.144600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.144600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.491821 (E_RNA) where: Base-Base interactions energy: -1275.125 where: short stacking energy: -547.465 Base-Backbone interact. energy: 5.002 local terms energy: -475.368340 where: bonds (distance) C4'-P energy: -81.370 bonds (distance) P-C4' energy: -89.744 flat angles C4'-P-C4' energy: -107.232 flat angles P-C4'-P energy: -64.770 tors. eta vs tors. theta energy: -132.253 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1696.936890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.936890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.727107 (E_RNA) where: Base-Base interactions energy: -1224.007 where: short stacking energy: -507.212 Base-Backbone interact. energy: -3.314 local terms energy: -480.406557 where: bonds (distance) C4'-P energy: -98.119 bonds (distance) P-C4' energy: -75.122 flat angles C4'-P-C4' energy: -113.814 flat angles P-C4'-P energy: -71.496 tors. eta vs tors. theta energy: -121.856 Dist. restrs. and SS energy: 10.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1662.492247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.492247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.163190 (E_RNA) where: Base-Base interactions energy: -1210.110 where: short stacking energy: -490.532 Base-Backbone interact. energy: -2.560 local terms energy: -466.493002 where: bonds (distance) C4'-P energy: -88.590 bonds (distance) P-C4' energy: -98.738 flat angles C4'-P-C4' energy: -87.409 flat angles P-C4'-P energy: -61.846 tors. eta vs tors. theta energy: -129.910 Dist. restrs. and SS energy: 16.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1527.000224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.000224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.940700 (E_RNA) where: Base-Base interactions energy: -1072.535 where: short stacking energy: -472.645 Base-Backbone interact. energy: -1.839 local terms energy: -463.567037 where: bonds (distance) C4'-P energy: -97.144 bonds (distance) P-C4' energy: -97.907 flat angles C4'-P-C4' energy: -95.483 flat angles P-C4'-P energy: -66.800 tors. eta vs tors. theta energy: -106.233 Dist. restrs. and SS energy: 10.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2178.980880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.980880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.477540 (E_RNA) where: Base-Base interactions energy: -1574.876 where: short stacking energy: -632.143 Base-Backbone interact. energy: -1.944 local terms energy: -605.657451 where: bonds (distance) C4'-P energy: -100.563 bonds (distance) P-C4' energy: -123.858 flat angles C4'-P-C4' energy: -122.837 flat angles P-C4'-P energy: -90.417 tors. eta vs tors. theta energy: -167.982 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2141.884433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.884433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.456473 (E_RNA) where: Base-Base interactions energy: -1523.529 where: short stacking energy: -636.339 Base-Backbone interact. energy: -3.122 local terms energy: -617.805389 where: bonds (distance) C4'-P energy: -108.979 bonds (distance) P-C4' energy: -115.526 flat angles C4'-P-C4' energy: -126.211 flat angles P-C4'-P energy: -91.365 tors. eta vs tors. theta energy: -175.724 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: 230 Temperature: 1.000000 Total energy: -2086.775294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.775294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.086056 (E_RNA) where: Base-Base interactions energy: -1505.749 where: short stacking energy: -630.393 Base-Backbone interact. energy: -1.240 local terms energy: -582.096916 where: bonds (distance) C4'-P energy: -97.684 bonds (distance) P-C4' energy: -105.349 flat angles C4'-P-C4' energy: -129.766 flat angles P-C4'-P energy: -81.673 tors. eta vs tors. theta energy: -167.625 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1992.784075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.784075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.798129 (E_RNA) where: Base-Base interactions energy: -1436.301 where: short stacking energy: -615.822 Base-Backbone interact. energy: -0.118 local terms energy: -561.379030 where: bonds (distance) C4'-P energy: -84.054 bonds (distance) P-C4' energy: -100.773 flat angles C4'-P-C4' energy: -119.325 flat angles P-C4'-P energy: -89.319 tors. eta vs tors. theta energy: -167.908 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1913.927787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.927787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.263525 (E_RNA) where: Base-Base interactions energy: -1380.425 where: short stacking energy: -554.057 Base-Backbone interact. energy: -0.960 local terms energy: -534.878921 where: bonds (distance) C4'-P energy: -86.123 bonds (distance) P-C4' energy: -117.609 flat angles C4'-P-C4' energy: -118.045 flat angles P-C4'-P energy: -71.761 tors. eta vs tors. theta energy: -141.341 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1829.919767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.919767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.850498 (E_RNA) where: Base-Base interactions energy: -1317.640 where: short stacking energy: -545.216 Base-Backbone interact. energy: 0.355 local terms energy: -520.565744 where: bonds (distance) C4'-P energy: -86.511 bonds (distance) P-C4' energy: -105.455 flat angles C4'-P-C4' energy: -115.538 flat angles P-C4'-P energy: -64.986 tors. eta vs tors. theta energy: -148.076 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1742.074708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.074708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.858563 (E_RNA) where: Base-Base interactions energy: -1228.850 where: short stacking energy: -540.934 Base-Backbone interact. energy: -0.656 local terms energy: -520.352277 where: bonds (distance) C4'-P energy: -83.485 bonds (distance) P-C4' energy: -106.710 flat angles C4'-P-C4' energy: -116.951 flat angles P-C4'-P energy: -61.782 tors. eta vs tors. theta energy: -151.423 Dist. restrs. and SS energy: 7.784 (S_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: 230 Temperature: 1.250000 Total energy: -1665.911164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.911164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.204583 (E_RNA) where: Base-Base interactions energy: -1191.347 where: short stacking energy: -493.063 Base-Backbone interact. energy: -1.584 local terms energy: -480.273774 where: bonds (distance) C4'-P energy: -94.195 bonds (distance) P-C4' energy: -99.126 flat angles C4'-P-C4' energy: -103.900 flat angles P-C4'-P energy: -69.857 tors. eta vs tors. theta energy: -113.196 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1660.756609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.756609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.673832 (E_RNA) where: Base-Base interactions energy: -1203.894 where: short stacking energy: -501.401 Base-Backbone interact. energy: -1.758 local terms energy: -470.022181 where: bonds (distance) C4'-P energy: -83.417 bonds (distance) P-C4' energy: -91.772 flat angles C4'-P-C4' energy: -98.227 flat angles P-C4'-P energy: -60.392 tors. eta vs tors. theta energy: -136.214 Dist. restrs. and SS energy: 14.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1514.624802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.624802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.432179 (E_RNA) where: Base-Base interactions energy: -1098.278 where: short stacking energy: -438.544 Base-Backbone interact. energy: -1.513 local terms energy: -425.641594 where: bonds (distance) C4'-P energy: -78.536 bonds (distance) P-C4' energy: -95.792 flat angles C4'-P-C4' energy: -106.221 flat angles P-C4'-P energy: -50.268 tors. eta vs tors. theta energy: -94.824 Dist. restrs. and SS energy: 10.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2152.015236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.015236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.030178 (E_RNA) where: Base-Base interactions energy: -1566.857 where: short stacking energy: -644.618 Base-Backbone interact. energy: -0.486 local terms energy: -588.686518 where: bonds (distance) C4'-P energy: -121.766 bonds (distance) P-C4' energy: -97.426 flat angles C4'-P-C4' energy: -127.236 flat angles P-C4'-P energy: -73.873 tors. eta vs tors. theta energy: -168.386 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2105.681302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.681302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.398818 (E_RNA) where: Base-Base interactions energy: -1515.322 where: short stacking energy: -632.336 Base-Backbone interact. energy: -2.573 local terms energy: -589.503566 where: bonds (distance) C4'-P energy: -101.039 bonds (distance) P-C4' energy: -110.850 flat angles C4'-P-C4' energy: -126.013 flat angles P-C4'-P energy: -82.912 tors. eta vs tors. theta energy: -168.690 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2091.010919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.010919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.432864 (E_RNA) where: Base-Base interactions energy: -1526.586 where: short stacking energy: -621.190 Base-Backbone interact. energy: -3.167 local terms energy: -562.679294 where: bonds (distance) C4'-P energy: -98.447 bonds (distance) P-C4' energy: -97.010 flat angles C4'-P-C4' energy: -116.030 flat angles P-C4'-P energy: -84.904 tors. eta vs tors. theta energy: -166.288 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1988.453389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.453389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.263924 (E_RNA) where: Base-Base interactions energy: -1453.073 where: short stacking energy: -602.198 Base-Backbone interact. energy: -3.666 local terms energy: -533.525252 where: bonds (distance) C4'-P energy: -71.175 bonds (distance) P-C4' energy: -105.813 flat angles C4'-P-C4' energy: -119.559 flat angles P-C4'-P energy: -87.264 tors. eta vs tors. theta energy: -149.714 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1941.895155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.895155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.441695 (E_RNA) where: Base-Base interactions energy: -1389.092 where: short stacking energy: -561.574 Base-Backbone interact. energy: -2.025 local terms energy: -553.323961 where: bonds (distance) C4'-P energy: -108.481 bonds (distance) P-C4' energy: -86.997 flat angles C4'-P-C4' energy: -128.583 flat angles P-C4'-P energy: -80.578 tors. eta vs tors. theta energy: -148.685 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1837.677065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.677065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.615143 (E_RNA) where: Base-Base interactions energy: -1297.459 where: short stacking energy: -546.542 Base-Backbone interact. energy: 2.487 local terms energy: -550.643221 where: bonds (distance) C4'-P energy: -97.806 bonds (distance) P-C4' energy: -106.458 flat angles C4'-P-C4' energy: -116.407 flat angles P-C4'-P energy: -81.520 tors. eta vs tors. theta energy: -148.453 Dist. restrs. and SS energy: 7.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1725.939276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.939276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.767210 (E_RNA) where: Base-Base interactions energy: -1253.814 where: short stacking energy: -525.815 Base-Backbone interact. energy: 2.903 local terms energy: -479.856122 where: bonds (distance) C4'-P energy: -84.217 bonds (distance) P-C4' energy: -84.376 flat angles C4'-P-C4' energy: -109.672 flat angles P-C4'-P energy: -77.926 tors. eta vs tors. theta energy: -123.665 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1679.962735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.962735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.457873 (E_RNA) where: Base-Base interactions energy: -1215.898 where: short stacking energy: -484.251 Base-Backbone interact. energy: 0.713 local terms energy: -474.272631 where: bonds (distance) C4'-P energy: -87.614 bonds (distance) P-C4' energy: -83.049 flat angles C4'-P-C4' energy: -103.923 flat angles P-C4'-P energy: -65.499 tors. eta vs tors. theta energy: -134.188 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1646.798067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.798067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.378648 (E_RNA) where: Base-Base interactions energy: -1174.993 where: short stacking energy: -493.398 Base-Backbone interact. energy: -0.631 local terms energy: -487.754501 where: bonds (distance) C4'-P energy: -88.274 bonds (distance) P-C4' energy: -103.301 flat angles C4'-P-C4' energy: -105.615 flat angles P-C4'-P energy: -58.642 tors. eta vs tors. theta energy: -131.923 Dist. restrs. and SS energy: 16.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1545.400446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.400446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.114372 (E_RNA) where: Base-Base interactions energy: -1132.847 where: short stacking energy: -452.681 Base-Backbone interact. energy: 3.048 local terms energy: -422.315554 where: bonds (distance) C4'-P energy: -81.040 bonds (distance) P-C4' energy: -92.055 flat angles C4'-P-C4' energy: -88.324 flat angles P-C4'-P energy: -54.696 tors. eta vs tors. theta energy: -106.201 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: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2144.531185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.531185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.549792 (E_RNA) where: Base-Base interactions energy: -1544.269 where: short stacking energy: -622.165 Base-Backbone interact. energy: -2.373 local terms energy: -601.908681 where: bonds (distance) C4'-P energy: -103.129 bonds (distance) P-C4' energy: -121.879 flat angles C4'-P-C4' energy: -135.345 flat angles P-C4'-P energy: -79.546 tors. eta vs tors. theta energy: -162.009 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2117.813888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.813888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.452068 (E_RNA) where: Base-Base interactions energy: -1525.677 where: short stacking energy: -646.507 Base-Backbone interact. energy: -4.683 local terms energy: -589.092159 where: bonds (distance) C4'-P energy: -104.806 bonds (distance) P-C4' energy: -118.610 flat angles C4'-P-C4' energy: -119.440 flat angles P-C4'-P energy: -76.181 tors. eta vs tors. theta energy: -170.055 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2077.481421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.481421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.130678 (E_RNA) where: Base-Base interactions energy: -1486.039 where: short stacking energy: -613.741 Base-Backbone interact. energy: -3.313 local terms energy: -589.778107 where: bonds (distance) C4'-P energy: -107.129 bonds (distance) P-C4' energy: -104.132 flat angles C4'-P-C4' energy: -128.279 flat angles P-C4'-P energy: -88.091 tors. eta vs tors. theta energy: -162.147 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1989.328842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.328842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.123933 (E_RNA) where: Base-Base interactions energy: -1439.570 where: short stacking energy: -582.796 Base-Backbone interact. energy: -2.338 local terms energy: -554.216767 where: bonds (distance) C4'-P energy: -99.683 bonds (distance) P-C4' energy: -105.953 flat angles C4'-P-C4' energy: -115.540 flat angles P-C4'-P energy: -75.840 tors. eta vs tors. theta energy: -157.200 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1910.029589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.029589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.769249 (E_RNA) where: Base-Base interactions energy: -1381.995 where: short stacking energy: -573.622 Base-Backbone interact. energy: 0.902 local terms energy: -530.675846 where: bonds (distance) C4'-P energy: -77.440 bonds (distance) P-C4' energy: -89.318 flat angles C4'-P-C4' energy: -123.659 flat angles P-C4'-P energy: -86.420 tors. eta vs tors. theta energy: -153.838 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1801.891367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.891367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.963865 (E_RNA) where: Base-Base interactions energy: -1311.757 where: short stacking energy: -529.892 Base-Backbone interact. energy: -0.978 local terms energy: -498.229595 where: bonds (distance) C4'-P energy: -83.572 bonds (distance) P-C4' energy: -83.933 flat angles C4'-P-C4' energy: -106.330 flat angles P-C4'-P energy: -78.190 tors. eta vs tors. theta energy: -146.204 Dist. restrs. and SS energy: 9.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1745.893949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.893949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.399458 (E_RNA) where: Base-Base interactions energy: -1232.493 where: short stacking energy: -525.835 Base-Backbone interact. energy: -0.592 local terms energy: -517.314740 where: bonds (distance) C4'-P energy: -92.645 bonds (distance) P-C4' energy: -102.022 flat angles C4'-P-C4' energy: -109.973 flat angles P-C4'-P energy: -69.517 tors. eta vs tors. theta energy: -143.159 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1742.685998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.685998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.541331 (E_RNA) where: Base-Base interactions energy: -1267.992 where: short stacking energy: -515.211 Base-Backbone interact. energy: -1.140 local terms energy: -482.409851 where: bonds (distance) C4'-P energy: -101.201 bonds (distance) P-C4' energy: -74.557 flat angles C4'-P-C4' energy: -102.740 flat angles P-C4'-P energy: -62.896 tors. eta vs tors. theta energy: -141.016 Dist. restrs. and SS energy: 8.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1647.750755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.750755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.129395 (E_RNA) where: Base-Base interactions energy: -1185.249 where: short stacking energy: -518.566 Base-Backbone interact. energy: 0.165 local terms energy: -476.044651 where: bonds (distance) C4'-P energy: -66.723 bonds (distance) P-C4' energy: -81.045 flat angles C4'-P-C4' energy: -108.483 flat angles P-C4'-P energy: -72.066 tors. eta vs tors. theta energy: -147.728 Dist. restrs. and SS energy: 13.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1526.229061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.229061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.349061 (E_RNA) where: Base-Base interactions energy: -1088.736 where: short stacking energy: -444.623 Base-Backbone interact. energy: -0.404 local terms energy: -444.209032 where: bonds (distance) C4'-P energy: -93.713 bonds (distance) P-C4' energy: -69.156 flat angles C4'-P-C4' energy: -109.708 flat angles P-C4'-P energy: -64.812 tors. eta vs tors. theta energy: -106.820 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2163.715464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.715464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.972928 (E_RNA) where: Base-Base interactions energy: -1555.230 where: short stacking energy: -636.240 Base-Backbone interact. energy: -2.052 local terms energy: -612.691320 where: bonds (distance) C4'-P energy: -117.249 bonds (distance) P-C4' energy: -111.799 flat angles C4'-P-C4' energy: -125.272 flat angles P-C4'-P energy: -82.416 tors. eta vs tors. theta energy: -175.955 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2137.709881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.709881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.103225 (E_RNA) where: Base-Base interactions energy: -1555.903 where: short stacking energy: -637.947 Base-Backbone interact. energy: -2.847 local terms energy: -580.352868 where: bonds (distance) C4'-P energy: -94.603 bonds (distance) P-C4' energy: -111.560 flat angles C4'-P-C4' energy: -115.462 flat angles P-C4'-P energy: -85.398 tors. eta vs tors. theta energy: -173.330 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2079.460607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.460607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.108762 (E_RNA) where: Base-Base interactions energy: -1520.130 where: short stacking energy: -622.059 Base-Backbone interact. energy: -3.423 local terms energy: -558.555705 where: bonds (distance) C4'-P energy: -99.661 bonds (distance) P-C4' energy: -111.479 flat angles C4'-P-C4' energy: -105.596 flat angles P-C4'-P energy: -83.633 tors. eta vs tors. theta energy: -158.187 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1979.273166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.273166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.599871 (E_RNA) where: Base-Base interactions energy: -1448.646 where: short stacking energy: -581.323 Base-Backbone interact. energy: 2.168 local terms energy: -539.121818 where: bonds (distance) C4'-P energy: -108.082 bonds (distance) P-C4' energy: -88.991 flat angles C4'-P-C4' energy: -124.153 flat angles P-C4'-P energy: -71.260 tors. eta vs tors. theta energy: -146.636 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: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1905.075657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.075657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.186061 (E_RNA) where: Base-Base interactions energy: -1367.789 where: short stacking energy: -565.432 Base-Backbone interact. energy: 1.254 local terms energy: -540.651681 where: bonds (distance) C4'-P energy: -93.057 bonds (distance) P-C4' energy: -104.906 flat angles C4'-P-C4' energy: -122.160 flat angles P-C4'-P energy: -84.106 tors. eta vs tors. theta energy: -136.422 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1829.920690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.920690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.969076 (E_RNA) where: Base-Base interactions energy: -1317.578 where: short stacking energy: -560.221 Base-Backbone interact. energy: -3.010 local terms energy: -521.381198 where: bonds (distance) C4'-P energy: -87.481 bonds (distance) P-C4' energy: -95.634 flat angles C4'-P-C4' energy: -124.642 flat angles P-C4'-P energy: -70.447 tors. eta vs tors. theta energy: -143.177 Dist. restrs. and SS energy: 12.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1711.897706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.897706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.551392 (E_RNA) where: Base-Base interactions energy: -1226.077 where: short stacking energy: -522.996 Base-Backbone interact. energy: -0.531 local terms energy: -492.943784 where: bonds (distance) C4'-P energy: -78.225 bonds (distance) P-C4' energy: -103.978 flat angles C4'-P-C4' energy: -114.280 flat angles P-C4'-P energy: -68.144 tors. eta vs tors. theta energy: -128.317 Dist. restrs. and SS energy: 7.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1689.194890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.194890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.386956 (E_RNA) where: Base-Base interactions energy: -1215.341 where: short stacking energy: -510.255 Base-Backbone interact. energy: -0.942 local terms energy: -484.104290 where: bonds (distance) C4'-P energy: -74.519 bonds (distance) P-C4' energy: -101.693 flat angles C4'-P-C4' energy: -114.818 flat angles P-C4'-P energy: -61.877 tors. eta vs tors. theta energy: -131.197 Dist. restrs. and SS energy: 11.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1643.479603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.479603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.726288 (E_RNA) where: Base-Base interactions energy: -1163.824 where: short stacking energy: -448.264 Base-Backbone interact. energy: -4.412 local terms energy: -483.490099 where: bonds (distance) C4'-P energy: -98.535 bonds (distance) P-C4' energy: -92.651 flat angles C4'-P-C4' energy: -113.127 flat angles P-C4'-P energy: -66.406 tors. eta vs tors. theta energy: -112.771 Dist. restrs. and SS energy: 8.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1534.437792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.437792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.072095 (E_RNA) where: Base-Base interactions energy: -1092.843 where: short stacking energy: -466.973 Base-Backbone interact. energy: 0.448 local terms energy: -449.677081 where: bonds (distance) C4'-P energy: -101.076 bonds (distance) P-C4' energy: -89.970 flat angles C4'-P-C4' energy: -95.812 flat angles P-C4'-P energy: -55.402 tors. eta vs tors. theta energy: -107.417 Dist. restrs. and SS energy: 7.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2142.766023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.766023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.929769 (E_RNA) where: Base-Base interactions energy: -1558.182 where: short stacking energy: -624.902 Base-Backbone interact. energy: -0.312 local terms energy: -589.435383 where: bonds (distance) C4'-P energy: -97.708 bonds (distance) P-C4' energy: -109.360 flat angles C4'-P-C4' energy: -135.344 flat angles P-C4'-P energy: -73.681 tors. eta vs tors. theta energy: -173.343 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: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2125.092046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.092046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.404788 (E_RNA) where: Base-Base interactions energy: -1530.879 where: short stacking energy: -647.272 Base-Backbone interact. energy: -1.280 local terms energy: -594.245414 where: bonds (distance) C4'-P energy: -92.238 bonds (distance) P-C4' energy: -113.375 flat angles C4'-P-C4' energy: -124.745 flat angles P-C4'-P energy: -94.875 tors. eta vs tors. theta energy: -169.013 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: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2093.598909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.598909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.683868 (E_RNA) where: Base-Base interactions energy: -1534.474 where: short stacking energy: -640.770 Base-Backbone interact. energy: -0.832 local terms energy: -560.378165 where: bonds (distance) C4'-P energy: -95.459 bonds (distance) P-C4' energy: -108.374 flat angles C4'-P-C4' energy: -105.657 flat angles P-C4'-P energy: -83.093 tors. eta vs tors. theta energy: -167.796 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1998.295710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.295710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.353673 (E_RNA) where: Base-Base interactions energy: -1427.274 where: short stacking energy: -591.443 Base-Backbone interact. energy: -1.887 local terms energy: -572.192740 where: bonds (distance) C4'-P energy: -103.475 bonds (distance) P-C4' energy: -104.964 flat angles C4'-P-C4' energy: -123.271 flat angles P-C4'-P energy: -83.455 tors. eta vs tors. theta energy: -157.028 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1927.091773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.091773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.064259 (E_RNA) where: Base-Base interactions energy: -1391.093 where: short stacking energy: -559.110 Base-Backbone interact. energy: -2.927 local terms energy: -536.043415 where: bonds (distance) C4'-P energy: -103.180 bonds (distance) P-C4' energy: -107.453 flat angles C4'-P-C4' energy: -108.704 flat angles P-C4'-P energy: -81.269 tors. eta vs tors. theta energy: -135.438 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1859.548380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.548380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.891295 (E_RNA) where: Base-Base interactions energy: -1327.495 where: short stacking energy: -552.346 Base-Backbone interact. energy: -2.574 local terms energy: -539.822388 where: bonds (distance) C4'-P energy: -99.112 bonds (distance) P-C4' energy: -108.258 flat angles C4'-P-C4' energy: -108.076 flat angles P-C4'-P energy: -75.666 tors. eta vs tors. theta energy: -148.710 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: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1767.674843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.674843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.973678 (E_RNA) where: Base-Base interactions energy: -1261.216 where: short stacking energy: -541.226 Base-Backbone interact. energy: -0.795 local terms energy: -510.962857 where: bonds (distance) C4'-P energy: -75.755 bonds (distance) P-C4' energy: -99.268 flat angles C4'-P-C4' energy: -116.333 flat angles P-C4'-P energy: -76.257 tors. eta vs tors. theta energy: -143.349 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1651.760326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.760326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.666327 (E_RNA) where: Base-Base interactions energy: -1188.268 where: short stacking energy: -505.362 Base-Backbone interact. energy: -1.257 local terms energy: -475.140850 where: bonds (distance) C4'-P energy: -96.776 bonds (distance) P-C4' energy: -94.314 flat angles C4'-P-C4' energy: -95.349 flat angles P-C4'-P energy: -65.771 tors. eta vs tors. theta energy: -122.931 Dist. restrs. and SS energy: 12.906 (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: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1624.742493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.742493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.959998 (E_RNA) where: Base-Base interactions energy: -1187.649 where: short stacking energy: -473.160 Base-Backbone interact. energy: -2.836 local terms energy: -440.474849 where: bonds (distance) C4'-P energy: -88.674 bonds (distance) P-C4' energy: -84.715 flat angles C4'-P-C4' energy: -95.823 flat angles P-C4'-P energy: -70.474 tors. eta vs tors. theta energy: -100.788 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: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1524.999451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.999451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.228671 (E_RNA) where: Base-Base interactions energy: -1084.785 where: short stacking energy: -465.288 Base-Backbone interact. energy: -2.261 local terms energy: -447.182492 where: bonds (distance) C4'-P energy: -92.986 bonds (distance) P-C4' energy: -90.964 flat angles C4'-P-C4' energy: -94.132 flat angles P-C4'-P energy: -52.368 tors. eta vs tors. theta energy: -116.732 Dist. restrs. and SS energy: 9.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2141.178800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.178800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.016592 (E_RNA) where: Base-Base interactions energy: -1522.846 where: short stacking energy: -621.983 Base-Backbone interact. energy: -0.509 local terms energy: -625.661712 where: bonds (distance) C4'-P energy: -118.622 bonds (distance) P-C4' energy: -117.801 flat angles C4'-P-C4' energy: -126.551 flat angles P-C4'-P energy: -92.799 tors. eta vs tors. theta energy: -169.888 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: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2130.304213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.304213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.188154 (E_RNA) where: Base-Base interactions energy: -1529.454 where: short stacking energy: -641.896 Base-Backbone interact. energy: -3.247 local terms energy: -599.487011 where: bonds (distance) C4'-P energy: -107.326 bonds (distance) P-C4' energy: -106.450 flat angles C4'-P-C4' energy: -123.825 flat angles P-C4'-P energy: -89.113 tors. eta vs tors. theta energy: -172.773 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: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2082.675423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.675423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.098136 (E_RNA) where: Base-Base interactions energy: -1500.231 where: short stacking energy: -646.993 Base-Backbone interact. energy: -3.018 local terms energy: -580.849305 where: bonds (distance) C4'-P energy: -103.762 bonds (distance) P-C4' energy: -107.387 flat angles C4'-P-C4' energy: -117.919 flat angles P-C4'-P energy: -87.821 tors. eta vs tors. theta energy: -163.960 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: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2027.252275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.252275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.073415 (E_RNA) where: Base-Base interactions energy: -1458.192 where: short stacking energy: -583.204 Base-Backbone interact. energy: -0.145 local terms energy: -578.736757 where: bonds (distance) C4'-P energy: -104.766 bonds (distance) P-C4' energy: -111.537 flat angles C4'-P-C4' energy: -128.088 flat angles P-C4'-P energy: -71.295 tors. eta vs tors. theta energy: -163.050 Dist. restrs. and SS energy: 9.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1912.298648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.298648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.202347 (E_RNA) where: Base-Base interactions energy: -1397.837 where: short stacking energy: -563.514 Base-Backbone interact. energy: -0.935 local terms energy: -515.430320 where: bonds (distance) C4'-P energy: -82.297 bonds (distance) P-C4' energy: -85.118 flat angles C4'-P-C4' energy: -124.450 flat angles P-C4'-P energy: -78.984 tors. eta vs tors. theta energy: -144.582 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1866.891360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.891360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.926764 (E_RNA) where: Base-Base interactions energy: -1343.038 where: short stacking energy: -574.346 Base-Backbone interact. energy: -3.857 local terms energy: -533.031630 where: bonds (distance) C4'-P energy: -102.676 bonds (distance) P-C4' energy: -93.044 flat angles C4'-P-C4' energy: -117.622 flat angles P-C4'-P energy: -60.856 tors. eta vs tors. theta energy: -158.833 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: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1757.773777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.773777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.453669 (E_RNA) where: Base-Base interactions energy: -1238.270 where: short stacking energy: -519.792 Base-Backbone interact. energy: 0.582 local terms energy: -524.765750 where: bonds (distance) C4'-P energy: -100.383 bonds (distance) P-C4' energy: -99.972 flat angles C4'-P-C4' energy: -119.876 flat angles P-C4'-P energy: -68.925 tors. eta vs tors. theta energy: -135.610 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1656.380936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.380936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.886876 (E_RNA) where: Base-Base interactions energy: -1206.754 where: short stacking energy: -498.847 Base-Backbone interact. energy: 3.716 local terms energy: -462.849322 where: bonds (distance) C4'-P energy: -75.113 bonds (distance) P-C4' energy: -99.163 flat angles C4'-P-C4' energy: -104.410 flat angles P-C4'-P energy: -67.794 tors. eta vs tors. theta energy: -116.369 Dist. restrs. and SS energy: 9.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1586.614151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.614151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.257625 (E_RNA) where: Base-Base interactions energy: -1139.128 where: short stacking energy: -480.607 Base-Backbone interact. energy: -3.020 local terms energy: -458.109799 where: bonds (distance) C4'-P energy: -93.392 bonds (distance) P-C4' energy: -74.259 flat angles C4'-P-C4' energy: -95.956 flat angles P-C4'-P energy: -73.839 tors. eta vs tors. theta energy: -120.664 Dist. restrs. and SS energy: 13.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1526.292142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.292142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.664265 (E_RNA) where: Base-Base interactions energy: -1117.694 where: short stacking energy: -453.621 Base-Backbone interact. energy: -0.564 local terms energy: -418.405834 where: bonds (distance) C4'-P energy: -82.774 bonds (distance) P-C4' energy: -77.995 flat angles C4'-P-C4' energy: -101.681 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -118.009 Dist. restrs. and SS energy: 10.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2132.102810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.102810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.258533 (E_RNA) where: Base-Base interactions energy: -1531.377 where: short stacking energy: -616.107 Base-Backbone interact. energy: -1.804 local terms energy: -603.076997 where: bonds (distance) C4'-P energy: -108.985 bonds (distance) P-C4' energy: -117.328 flat angles C4'-P-C4' energy: -127.922 flat angles P-C4'-P energy: -86.821 tors. eta vs tors. theta energy: -162.021 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2134.450280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.450280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.657000 (E_RNA) where: Base-Base interactions energy: -1541.807 where: short stacking energy: -641.780 Base-Backbone interact. energy: -1.437 local terms energy: -593.412394 where: bonds (distance) C4'-P energy: -99.349 bonds (distance) P-C4' energy: -96.041 flat angles C4'-P-C4' energy: -131.539 flat angles P-C4'-P energy: -87.570 tors. eta vs tors. theta energy: -178.913 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2057.421246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.421246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.439839 (E_RNA) where: Base-Base interactions energy: -1461.638 where: short stacking energy: -624.572 Base-Backbone interact. energy: -4.921 local terms energy: -593.881213 where: bonds (distance) C4'-P energy: -101.025 bonds (distance) P-C4' energy: -113.860 flat angles C4'-P-C4' energy: -123.620 flat angles P-C4'-P energy: -81.497 tors. eta vs tors. theta energy: -173.878 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2016.515791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.515791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.030736 (E_RNA) where: Base-Base interactions energy: -1459.316 where: short stacking energy: -600.443 Base-Backbone interact. energy: -1.727 local terms energy: -556.988117 where: bonds (distance) C4'-P energy: -87.977 bonds (distance) P-C4' energy: -101.954 flat angles C4'-P-C4' energy: -124.826 flat angles P-C4'-P energy: -80.820 tors. eta vs tors. theta energy: -161.412 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: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1871.358391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.358391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.014710 (E_RNA) where: Base-Base interactions energy: -1353.890 where: short stacking energy: -573.618 Base-Backbone interact. energy: 0.400 local terms energy: -527.524387 where: bonds (distance) C4'-P energy: -94.252 bonds (distance) P-C4' energy: -91.733 flat angles C4'-P-C4' energy: -112.259 flat angles P-C4'-P energy: -80.141 tors. eta vs tors. theta energy: -149.139 Dist. restrs. and SS energy: 9.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1807.301597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.301597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.968692 (E_RNA) where: Base-Base interactions energy: -1324.104 where: short stacking energy: -534.757 Base-Backbone interact. energy: -1.434 local terms energy: -483.430537 where: bonds (distance) C4'-P energy: -91.926 bonds (distance) P-C4' energy: -88.500 flat angles C4'-P-C4' energy: -113.808 flat angles P-C4'-P energy: -64.089 tors. eta vs tors. theta energy: -125.108 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1721.466930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.466930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.444220 (E_RNA) where: Base-Base interactions energy: -1238.338 where: short stacking energy: -507.270 Base-Backbone interact. energy: -1.794 local terms energy: -487.312603 where: bonds (distance) C4'-P energy: -80.207 bonds (distance) P-C4' energy: -95.352 flat angles C4'-P-C4' energy: -110.203 flat angles P-C4'-P energy: -64.909 tors. eta vs tors. theta energy: -136.642 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: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1648.999324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.999324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.481863 (E_RNA) where: Base-Base interactions energy: -1194.879 where: short stacking energy: -490.928 Base-Backbone interact. energy: 0.123 local terms energy: -463.724981 where: bonds (distance) C4'-P energy: -85.449 bonds (distance) P-C4' energy: -90.087 flat angles C4'-P-C4' energy: -109.243 flat angles P-C4'-P energy: -64.088 tors. eta vs tors. theta energy: -114.858 Dist. restrs. and SS energy: 9.483 (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: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1603.074080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.074080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.482253 (E_RNA) where: Base-Base interactions energy: -1153.100 where: short stacking energy: -486.967 Base-Backbone interact. energy: -4.826 local terms energy: -456.555502 where: bonds (distance) C4'-P energy: -87.988 bonds (distance) P-C4' energy: -92.457 flat angles C4'-P-C4' energy: -96.117 flat angles P-C4'-P energy: -60.050 tors. eta vs tors. theta energy: -119.943 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: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1524.366150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.366150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.451581 (E_RNA) where: Base-Base interactions energy: -1090.528 where: short stacking energy: -456.632 Base-Backbone interact. energy: -0.782 local terms energy: -446.141167 where: bonds (distance) C4'-P energy: -79.246 bonds (distance) P-C4' energy: -97.523 flat angles C4'-P-C4' energy: -98.578 flat angles P-C4'-P energy: -68.478 tors. eta vs tors. theta energy: -102.316 Dist. restrs. and SS energy: 13.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2139.094528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.094528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.389028 (E_RNA) where: Base-Base interactions energy: -1544.015 where: short stacking energy: -640.883 Base-Backbone interact. energy: -0.502 local terms energy: -598.872549 where: bonds (distance) C4'-P energy: -106.319 bonds (distance) P-C4' energy: -116.540 flat angles C4'-P-C4' energy: -126.347 flat angles P-C4'-P energy: -86.545 tors. eta vs tors. theta energy: -163.123 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2151.791924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.791924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.690753 (E_RNA) where: Base-Base interactions energy: -1557.644 where: short stacking energy: -646.350 Base-Backbone interact. energy: -0.817 local terms energy: -595.229899 where: bonds (distance) C4'-P energy: -95.171 bonds (distance) P-C4' energy: -103.841 flat angles C4'-P-C4' energy: -121.926 flat angles P-C4'-P energy: -97.859 tors. eta vs tors. theta energy: -176.432 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: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2067.809636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.809636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.199624 (E_RNA) where: Base-Base interactions energy: -1486.098 where: short stacking energy: -639.223 Base-Backbone interact. energy: 0.937 local terms energy: -587.038872 where: bonds (distance) C4'-P energy: -98.267 bonds (distance) P-C4' energy: -103.840 flat angles C4'-P-C4' energy: -122.850 flat angles P-C4'-P energy: -78.524 tors. eta vs tors. theta energy: -183.558 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2041.082276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.082276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.582996 (E_RNA) where: Base-Base interactions energy: -1464.400 where: short stacking energy: -585.475 Base-Backbone interact. energy: -1.923 local terms energy: -577.259642 where: bonds (distance) C4'-P energy: -117.830 bonds (distance) P-C4' energy: -94.837 flat angles C4'-P-C4' energy: -118.753 flat angles P-C4'-P energy: -89.616 tors. eta vs tors. theta energy: -156.223 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1876.746486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.746486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.807204 (E_RNA) where: Base-Base interactions energy: -1318.698 where: short stacking energy: -550.791 Base-Backbone interact. energy: -0.623 local terms energy: -566.485875 where: bonds (distance) C4'-P energy: -94.515 bonds (distance) P-C4' energy: -113.010 flat angles C4'-P-C4' energy: -124.579 flat angles P-C4'-P energy: -86.902 tors. eta vs tors. theta energy: -147.481 Dist. restrs. and SS energy: 9.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1848.918696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.918696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.331168 (E_RNA) where: Base-Base interactions energy: -1328.309 where: short stacking energy: -539.738 Base-Backbone interact. energy: 2.297 local terms energy: -525.318948 where: bonds (distance) C4'-P energy: -87.664 bonds (distance) P-C4' energy: -99.232 flat angles C4'-P-C4' energy: -122.637 flat angles P-C4'-P energy: -72.664 tors. eta vs tors. theta energy: -143.123 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1765.983990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.983990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.743261 (E_RNA) where: Base-Base interactions energy: -1270.940 where: short stacking energy: -518.202 Base-Backbone interact. energy: -1.539 local terms energy: -499.264249 where: bonds (distance) C4'-P energy: -91.557 bonds (distance) P-C4' energy: -84.780 flat angles C4'-P-C4' energy: -112.074 flat angles P-C4'-P energy: -68.365 tors. eta vs tors. theta energy: -142.488 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1678.521796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.521796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.398787 (E_RNA) where: Base-Base interactions energy: -1202.244 where: short stacking energy: -493.341 Base-Backbone interact. energy: -0.986 local terms energy: -487.168538 where: bonds (distance) C4'-P energy: -90.405 bonds (distance) P-C4' energy: -92.841 flat angles C4'-P-C4' energy: -113.658 flat angles P-C4'-P energy: -67.309 tors. eta vs tors. theta energy: -122.956 Dist. restrs. and SS energy: 11.877 (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: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1569.976029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.976029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.003645 (E_RNA) where: Base-Base interactions energy: -1116.814 where: short stacking energy: -486.736 Base-Backbone interact. energy: -1.548 local terms energy: -467.641388 where: bonds (distance) C4'-P energy: -80.356 bonds (distance) P-C4' energy: -108.686 flat angles C4'-P-C4' energy: -108.089 flat angles P-C4'-P energy: -60.415 tors. eta vs tors. theta energy: -110.096 Dist. restrs. and SS energy: 16.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1539.262315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.262315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.019409 (E_RNA) where: Base-Base interactions energy: -1107.668 where: short stacking energy: -471.597 Base-Backbone interact. energy: 0.833 local terms energy: -446.184677 where: bonds (distance) C4'-P energy: -80.851 bonds (distance) P-C4' energy: -95.125 flat angles C4'-P-C4' energy: -94.095 flat angles P-C4'-P energy: -57.349 tors. eta vs tors. theta energy: -118.765 Dist. restrs. and SS energy: 13.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2130.038423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.038423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.729383 (E_RNA) where: Base-Base interactions energy: -1542.621 where: short stacking energy: -634.066 Base-Backbone interact. energy: -2.592 local terms energy: -589.516115 where: bonds (distance) C4'-P energy: -107.432 bonds (distance) P-C4' energy: -114.508 flat angles C4'-P-C4' energy: -120.733 flat angles P-C4'-P energy: -81.069 tors. eta vs tors. theta energy: -165.774 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: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2157.959892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.959892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.684282 (E_RNA) where: Base-Base interactions energy: -1575.410 where: short stacking energy: -664.492 Base-Backbone interact. energy: -1.632 local terms energy: -583.642103 where: bonds (distance) C4'-P energy: -96.077 bonds (distance) P-C4' energy: -92.207 flat angles C4'-P-C4' energy: -124.606 flat angles P-C4'-P energy: -87.040 tors. eta vs tors. theta energy: -183.711 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: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2069.668973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.668973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.319665 (E_RNA) where: Base-Base interactions energy: -1478.534 where: short stacking energy: -630.128 Base-Backbone interact. energy: -5.070 local terms energy: -587.715512 where: bonds (distance) C4'-P energy: -102.645 bonds (distance) P-C4' energy: -118.558 flat angles C4'-P-C4' energy: -119.713 flat angles P-C4'-P energy: -86.056 tors. eta vs tors. theta energy: -160.743 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2001.918298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.918298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.276514 (E_RNA) where: Base-Base interactions energy: -1446.663 where: short stacking energy: -597.600 Base-Backbone interact. energy: -2.619 local terms energy: -556.994069 where: bonds (distance) C4'-P energy: -87.620 bonds (distance) P-C4' energy: -114.297 flat angles C4'-P-C4' energy: -117.753 flat angles P-C4'-P energy: -80.572 tors. eta vs tors. theta energy: -156.753 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1878.929665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.929665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.533375 (E_RNA) where: Base-Base interactions energy: -1341.609 where: short stacking energy: -555.970 Base-Backbone interact. energy: -1.338 local terms energy: -548.586100 where: bonds (distance) C4'-P energy: -93.826 bonds (distance) P-C4' energy: -103.163 flat angles C4'-P-C4' energy: -122.202 flat angles P-C4'-P energy: -83.545 tors. eta vs tors. theta energy: -145.850 Dist. restrs. and SS energy: 12.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1827.137576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.137576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.851252 (E_RNA) where: Base-Base interactions energy: -1350.665 where: short stacking energy: -530.484 Base-Backbone interact. energy: -2.926 local terms energy: -475.259282 where: bonds (distance) C4'-P energy: -80.707 bonds (distance) P-C4' energy: -91.168 flat angles C4'-P-C4' energy: -109.616 flat angles P-C4'-P energy: -65.369 tors. eta vs tors. theta energy: -128.399 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1724.480647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.480647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.695111 (E_RNA) where: Base-Base interactions energy: -1217.557 where: short stacking energy: -508.263 Base-Backbone interact. energy: 1.921 local terms energy: -519.059419 where: bonds (distance) C4'-P energy: -100.250 bonds (distance) P-C4' energy: -94.483 flat angles C4'-P-C4' energy: -119.601 flat angles P-C4'-P energy: -77.565 tors. eta vs tors. theta energy: -127.161 Dist. restrs. and SS energy: 10.214 (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: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1658.508306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.508306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.076949 (E_RNA) where: Base-Base interactions energy: -1199.655 where: short stacking energy: -506.853 Base-Backbone interact. energy: -0.848 local terms energy: -473.574632 where: bonds (distance) C4'-P energy: -93.622 bonds (distance) P-C4' energy: -87.813 flat angles C4'-P-C4' energy: -100.373 flat angles P-C4'-P energy: -68.242 tors. eta vs tors. theta energy: -123.526 Dist. restrs. and SS energy: 15.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1555.412936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.412936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.389530 (E_RNA) where: Base-Base interactions energy: -1094.299 where: short stacking energy: -472.794 Base-Backbone interact. energy: -0.328 local terms energy: -473.762838 where: bonds (distance) C4'-P energy: -96.653 bonds (distance) P-C4' energy: -87.246 flat angles C4'-P-C4' energy: -109.683 flat angles P-C4'-P energy: -60.475 tors. eta vs tors. theta energy: -119.706 Dist. restrs. and SS energy: 12.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1523.584311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.584311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.428582 (E_RNA) where: Base-Base interactions energy: -1132.349 where: short stacking energy: -466.465 Base-Backbone interact. energy: -2.901 local terms energy: -401.177733 where: bonds (distance) C4'-P energy: -72.267 bonds (distance) P-C4' energy: -91.703 flat angles C4'-P-C4' energy: -93.844 flat angles P-C4'-P energy: -51.069 tors. eta vs tors. theta energy: -92.294 Dist. restrs. and SS energy: 12.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2154.441135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.441135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.871501 (E_RNA) where: Base-Base interactions energy: -1560.591 where: short stacking energy: -636.297 Base-Backbone interact. energy: 2.772 local terms energy: -598.052092 where: bonds (distance) C4'-P energy: -106.093 bonds (distance) P-C4' energy: -122.034 flat angles C4'-P-C4' energy: -129.617 flat angles P-C4'-P energy: -88.179 tors. eta vs tors. theta energy: -152.129 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: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2157.085829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.085829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.908827 (E_RNA) where: Base-Base interactions energy: -1537.723 where: short stacking energy: -634.097 Base-Backbone interact. energy: -2.293 local terms energy: -619.892796 where: bonds (distance) C4'-P energy: -106.574 bonds (distance) P-C4' energy: -122.504 flat angles C4'-P-C4' energy: -130.830 flat angles P-C4'-P energy: -87.805 tors. eta vs tors. theta energy: -172.180 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2090.759397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.759397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.376075 (E_RNA) where: Base-Base interactions energy: -1506.587 where: short stacking energy: -635.281 Base-Backbone interact. energy: -3.078 local terms energy: -582.710965 where: bonds (distance) C4'-P energy: -100.922 bonds (distance) P-C4' energy: -106.157 flat angles C4'-P-C4' energy: -132.567 flat angles P-C4'-P energy: -79.573 tors. eta vs tors. theta energy: -163.492 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1991.944697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.944697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.685973 (E_RNA) where: Base-Base interactions energy: -1474.945 where: short stacking energy: -596.310 Base-Backbone interact. energy: 2.200 local terms energy: -525.940904 where: bonds (distance) C4'-P energy: -100.385 bonds (distance) P-C4' energy: -89.523 flat angles C4'-P-C4' energy: -117.847 flat angles P-C4'-P energy: -64.754 tors. eta vs tors. theta energy: -153.432 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1873.951889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.951889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.476754 (E_RNA) where: Base-Base interactions energy: -1329.472 where: short stacking energy: -570.285 Base-Backbone interact. energy: -1.683 local terms energy: -549.321496 where: bonds (distance) C4'-P energy: -99.105 bonds (distance) P-C4' energy: -102.230 flat angles C4'-P-C4' energy: -122.555 flat angles P-C4'-P energy: -76.130 tors. eta vs tors. theta energy: -149.302 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1832.623587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.623587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.927837 (E_RNA) where: Base-Base interactions energy: -1354.519 where: short stacking energy: -544.987 Base-Backbone interact. energy: -1.553 local terms energy: -477.856336 where: bonds (distance) C4'-P energy: -86.886 bonds (distance) P-C4' energy: -90.109 flat angles C4'-P-C4' energy: -121.145 flat angles P-C4'-P energy: -58.646 tors. eta vs tors. theta energy: -121.070 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1750.539915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.539915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.256354 (E_RNA) where: Base-Base interactions energy: -1259.878 where: short stacking energy: -543.902 Base-Backbone interact. energy: -1.959 local terms energy: -495.419597 where: bonds (distance) C4'-P energy: -88.493 bonds (distance) P-C4' energy: -86.654 flat angles C4'-P-C4' energy: -105.613 flat angles P-C4'-P energy: -72.610 tors. eta vs tors. theta energy: -142.050 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1638.746441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.746441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.129076 (E_RNA) where: Base-Base interactions energy: -1168.972 where: short stacking energy: -492.551 Base-Backbone interact. energy: 2.689 local terms energy: -488.846580 where: bonds (distance) C4'-P energy: -109.696 bonds (distance) P-C4' energy: -95.439 flat angles C4'-P-C4' energy: -96.561 flat angles P-C4'-P energy: -69.123 tors. eta vs tors. theta energy: -118.029 Dist. restrs. and SS energy: 16.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1554.380315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.380315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.487619 (E_RNA) where: Base-Base interactions energy: -1101.126 where: short stacking energy: -458.425 Base-Backbone interact. energy: -1.892 local terms energy: -461.469643 where: bonds (distance) C4'-P energy: -83.221 bonds (distance) P-C4' energy: -89.449 flat angles C4'-P-C4' energy: -114.647 flat angles P-C4'-P energy: -60.037 tors. eta vs tors. theta energy: -114.116 Dist. restrs. and SS energy: 10.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1572.855541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.855541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.899951 (E_RNA) where: Base-Base interactions energy: -1145.506 where: short stacking energy: -445.592 Base-Backbone interact. energy: -1.041 local terms energy: -437.352661 where: bonds (distance) C4'-P energy: -86.871 bonds (distance) P-C4' energy: -88.230 flat angles C4'-P-C4' energy: -102.059 flat angles P-C4'-P energy: -61.523 tors. eta vs tors. theta energy: -98.669 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: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2159.055879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.055879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.204198 (E_RNA) where: Base-Base interactions energy: -1555.980 where: short stacking energy: -643.356 Base-Backbone interact. energy: -1.042 local terms energy: -605.182368 where: bonds (distance) C4'-P energy: -116.549 bonds (distance) P-C4' energy: -110.854 flat angles C4'-P-C4' energy: -131.684 flat angles P-C4'-P energy: -80.158 tors. eta vs tors. theta energy: -165.936 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2151.001563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.001563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.307400 (E_RNA) where: Base-Base interactions energy: -1545.130 where: short stacking energy: -666.781 Base-Backbone interact. energy: -0.431 local terms energy: -606.746482 where: bonds (distance) C4'-P energy: -111.433 bonds (distance) P-C4' energy: -101.376 flat angles C4'-P-C4' energy: -127.892 flat angles P-C4'-P energy: -91.771 tors. eta vs tors. theta energy: -174.275 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2067.614193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.614193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.600450 (E_RNA) where: Base-Base interactions energy: -1495.988 where: short stacking energy: -619.016 Base-Backbone interact. energy: -1.353 local terms energy: -572.259970 where: bonds (distance) C4'-P energy: -103.137 bonds (distance) P-C4' energy: -114.384 flat angles C4'-P-C4' energy: -108.750 flat angles P-C4'-P energy: -87.009 tors. eta vs tors. theta energy: -158.980 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: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1964.964550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.964550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.946218 (E_RNA) where: Base-Base interactions energy: -1421.021 where: short stacking energy: -583.771 Base-Backbone interact. energy: 0.366 local terms energy: -550.290958 where: bonds (distance) C4'-P energy: -96.623 bonds (distance) P-C4' energy: -105.664 flat angles C4'-P-C4' energy: -118.596 flat angles P-C4'-P energy: -75.740 tors. eta vs tors. theta energy: -153.668 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1862.246528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.246528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.608186 (E_RNA) where: Base-Base interactions energy: -1327.126 where: short stacking energy: -559.236 Base-Backbone interact. energy: -1.416 local terms energy: -544.066619 where: bonds (distance) C4'-P energy: -96.226 bonds (distance) P-C4' energy: -105.850 flat angles C4'-P-C4' energy: -108.607 flat angles P-C4'-P energy: -83.625 tors. eta vs tors. theta energy: -149.758 Dist. restrs. and SS energy: 10.362 (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: 240 Temperature: 1.150000 Total energy: -1896.622176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.622176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.255879 (E_RNA) where: Base-Base interactions energy: -1369.145 where: short stacking energy: -536.561 Base-Backbone interact. energy: -1.945 local terms energy: -526.165598 where: bonds (distance) C4'-P energy: -96.544 bonds (distance) P-C4' energy: -112.365 flat angles C4'-P-C4' energy: -109.282 flat angles P-C4'-P energy: -79.958 tors. eta vs tors. theta energy: -128.017 Dist. restrs. and SS energy: 0.634 (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: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1711.563558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.563558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.833490 (E_RNA) where: Base-Base interactions energy: -1231.138 where: short stacking energy: -527.773 Base-Backbone interact. energy: -1.052 local terms energy: -495.643342 where: bonds (distance) C4'-P energy: -91.704 bonds (distance) P-C4' energy: -89.405 flat angles C4'-P-C4' energy: -105.697 flat angles P-C4'-P energy: -58.283 tors. eta vs tors. theta energy: -150.554 Dist. restrs. and SS energy: 16.270 (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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1665.905661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.905661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.670185 (E_RNA) where: Base-Base interactions energy: -1154.053 where: short stacking energy: -484.496 Base-Backbone interact. energy: 1.019 local terms energy: -518.635667 where: bonds (distance) C4'-P energy: -114.722 bonds (distance) P-C4' energy: -100.090 flat angles C4'-P-C4' energy: -106.635 flat angles P-C4'-P energy: -72.385 tors. eta vs tors. theta energy: -124.804 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1611.606989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.606989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.179276 (E_RNA) where: Base-Base interactions energy: -1173.482 where: short stacking energy: -478.549 Base-Backbone interact. energy: -3.266 local terms energy: -446.431130 where: bonds (distance) C4'-P energy: -89.129 bonds (distance) P-C4' energy: -89.139 flat angles C4'-P-C4' energy: -100.734 flat angles P-C4'-P energy: -66.861 tors. eta vs tors. theta energy: -100.568 Dist. restrs. and SS energy: 11.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1545.638354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.638354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.712278 (E_RNA) where: Base-Base interactions energy: -1101.819 where: short stacking energy: -464.211 Base-Backbone interact. energy: -1.899 local terms energy: -451.994298 where: bonds (distance) C4'-P energy: -88.610 bonds (distance) P-C4' energy: -81.330 flat angles C4'-P-C4' energy: -93.150 flat angles P-C4'-P energy: -69.005 tors. eta vs tors. theta energy: -119.900 Dist. restrs. and SS energy: 10.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2153.474481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.474481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.092506 (E_RNA) where: Base-Base interactions energy: -1542.001 where: short stacking energy: -626.644 Base-Backbone interact. energy: -2.832 local terms energy: -613.259702 where: bonds (distance) C4'-P energy: -100.576 bonds (distance) P-C4' energy: -121.962 flat angles C4'-P-C4' energy: -134.436 flat angles P-C4'-P energy: -88.505 tors. eta vs tors. theta energy: -167.781 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: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2157.956393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.956393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.396805 (E_RNA) where: Base-Base interactions energy: -1547.731 where: short stacking energy: -650.789 Base-Backbone interact. energy: -1.040 local terms energy: -611.625737 where: bonds (distance) C4'-P energy: -103.676 bonds (distance) P-C4' energy: -111.438 flat angles C4'-P-C4' energy: -126.451 flat angles P-C4'-P energy: -87.228 tors. eta vs tors. theta energy: -182.833 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2059.079640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.079640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.886466 (E_RNA) where: Base-Base interactions energy: -1469.008 where: short stacking energy: -583.197 Base-Backbone interact. energy: -3.815 local terms energy: -589.064162 where: bonds (distance) C4'-P energy: -114.866 bonds (distance) P-C4' energy: -105.720 flat angles C4'-P-C4' energy: -122.037 flat angles P-C4'-P energy: -78.337 tors. eta vs tors. theta energy: -168.106 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: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1986.475815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.475815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.000533 (E_RNA) where: Base-Base interactions energy: -1426.725 where: short stacking energy: -594.447 Base-Backbone interact. energy: -2.340 local terms energy: -561.936214 where: bonds (distance) C4'-P energy: -102.306 bonds (distance) P-C4' energy: -101.687 flat angles C4'-P-C4' energy: -124.042 flat angles P-C4'-P energy: -83.424 tors. eta vs tors. theta energy: -150.478 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: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1871.107594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.107594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.556880 (E_RNA) where: Base-Base interactions energy: -1316.893 where: short stacking energy: -547.486 Base-Backbone interact. energy: -2.793 local terms energy: -561.870963 where: bonds (distance) C4'-P energy: -98.005 bonds (distance) P-C4' energy: -109.397 flat angles C4'-P-C4' energy: -123.849 flat angles P-C4'-P energy: -89.819 tors. eta vs tors. theta energy: -140.800 Dist. restrs. and SS energy: 10.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1846.212155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.212155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.674689 (E_RNA) where: Base-Base interactions energy: -1338.159 where: short stacking energy: -533.241 Base-Backbone interact. energy: -0.601 local terms energy: -509.914383 where: bonds (distance) C4'-P energy: -93.569 bonds (distance) P-C4' energy: -99.821 flat angles C4'-P-C4' energy: -107.640 flat angles P-C4'-P energy: -78.345 tors. eta vs tors. theta energy: -130.540 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: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1728.400581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.400581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.556038 (E_RNA) where: Base-Base interactions energy: -1236.613 where: short stacking energy: -556.143 Base-Backbone interact. energy: -0.541 local terms energy: -504.402337 where: bonds (distance) C4'-P energy: -82.556 bonds (distance) P-C4' energy: -91.758 flat angles C4'-P-C4' energy: -119.884 flat angles P-C4'-P energy: -59.677 tors. eta vs tors. theta energy: -150.528 Dist. restrs. and SS energy: 13.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1658.317552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.317552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.437134 (E_RNA) where: Base-Base interactions energy: -1187.679 where: short stacking energy: -460.606 Base-Backbone interact. energy: -2.042 local terms energy: -472.715549 where: bonds (distance) C4'-P energy: -92.779 bonds (distance) P-C4' energy: -95.331 flat angles C4'-P-C4' energy: -109.738 flat angles P-C4'-P energy: -64.482 tors. eta vs tors. theta energy: -110.385 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1633.742909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.742909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.764953 (E_RNA) where: Base-Base interactions energy: -1176.047 where: short stacking energy: -473.022 Base-Backbone interact. energy: 3.368 local terms energy: -468.085130 where: bonds (distance) C4'-P energy: -97.316 bonds (distance) P-C4' energy: -74.746 flat angles C4'-P-C4' energy: -111.180 flat angles P-C4'-P energy: -69.661 tors. eta vs tors. theta energy: -115.183 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1535.499713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.499713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.514775 (E_RNA) where: Base-Base interactions energy: -1095.413 where: short stacking energy: -436.787 Base-Backbone interact. energy: -0.851 local terms energy: -448.250908 where: bonds (distance) C4'-P energy: -83.071 bonds (distance) P-C4' energy: -83.404 flat angles C4'-P-C4' energy: -99.482 flat angles P-C4'-P energy: -64.530 tors. eta vs tors. theta energy: -117.764 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2146.183304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.183304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.631617 (E_RNA) where: Base-Base interactions energy: -1547.139 where: short stacking energy: -637.468 Base-Backbone interact. energy: -2.907 local terms energy: -599.585662 where: bonds (distance) C4'-P energy: -112.324 bonds (distance) P-C4' energy: -102.750 flat angles C4'-P-C4' energy: -131.045 flat angles P-C4'-P energy: -87.742 tors. eta vs tors. theta energy: -165.725 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: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2140.306270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.306270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.499402 (E_RNA) where: Base-Base interactions energy: -1522.048 where: short stacking energy: -649.989 Base-Backbone interact. energy: 1.731 local terms energy: -623.182514 where: bonds (distance) C4'-P energy: -105.351 bonds (distance) P-C4' energy: -118.137 flat angles C4'-P-C4' energy: -132.036 flat angles P-C4'-P energy: -86.850 tors. eta vs tors. theta energy: -180.809 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: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2079.676511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.676511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.071492 (E_RNA) where: Base-Base interactions energy: -1509.754 where: short stacking energy: -604.199 Base-Backbone interact. energy: -3.337 local terms energy: -570.980396 where: bonds (distance) C4'-P energy: -111.864 bonds (distance) P-C4' energy: -101.212 flat angles C4'-P-C4' energy: -113.111 flat angles P-C4'-P energy: -83.037 tors. eta vs tors. theta energy: -161.757 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1981.704161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.704161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.859628 (E_RNA) where: Base-Base interactions energy: -1438.226 where: short stacking energy: -609.722 Base-Backbone interact. energy: 0.533 local terms energy: -550.166945 where: bonds (distance) C4'-P energy: -94.955 bonds (distance) P-C4' energy: -97.525 flat angles C4'-P-C4' energy: -123.862 flat angles P-C4'-P energy: -71.324 tors. eta vs tors. theta energy: -162.501 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1938.575978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.575978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.828279 (E_RNA) where: Base-Base interactions energy: -1391.685 where: short stacking energy: -567.976 Base-Backbone interact. energy: -2.588 local terms energy: -554.555223 where: bonds (distance) C4'-P energy: -103.257 bonds (distance) P-C4' energy: -102.813 flat angles C4'-P-C4' energy: -115.646 flat angles P-C4'-P energy: -84.133 tors. eta vs tors. theta energy: -148.707 Dist. restrs. and SS energy: 10.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1815.263497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.263497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.402935 (E_RNA) where: Base-Base interactions energy: -1325.029 where: short stacking energy: -547.439 Base-Backbone interact. energy: -2.236 local terms energy: -490.137882 where: bonds (distance) C4'-P energy: -83.342 bonds (distance) P-C4' energy: -98.310 flat angles C4'-P-C4' energy: -111.810 flat angles P-C4'-P energy: -80.830 tors. eta vs tors. theta energy: -115.846 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: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1707.111148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.111148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.430724 (E_RNA) where: Base-Base interactions energy: -1220.138 where: short stacking energy: -514.437 Base-Backbone interact. energy: -0.690 local terms energy: -492.603111 where: bonds (distance) C4'-P energy: -80.664 bonds (distance) P-C4' energy: -98.459 flat angles C4'-P-C4' energy: -107.323 flat angles P-C4'-P energy: -80.821 tors. eta vs tors. theta energy: -125.336 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1648.860633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.860633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.570074 (E_RNA) where: Base-Base interactions energy: -1189.643 where: short stacking energy: -484.051 Base-Backbone interact. energy: -0.330 local terms energy: -478.596930 where: bonds (distance) C4'-P energy: -89.404 bonds (distance) P-C4' energy: -80.072 flat angles C4'-P-C4' energy: -106.948 flat angles P-C4'-P energy: -73.139 tors. eta vs tors. theta energy: -129.034 Dist. restrs. and SS energy: 19.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1616.621772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.621772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.179685 (E_RNA) where: Base-Base interactions energy: -1171.176 where: short stacking energy: -461.776 Base-Backbone interact. energy: 0.323 local terms energy: -454.326677 where: bonds (distance) C4'-P energy: -90.188 bonds (distance) P-C4' energy: -76.636 flat angles C4'-P-C4' energy: -114.408 flat angles P-C4'-P energy: -62.105 tors. eta vs tors. theta energy: -110.989 Dist. restrs. and SS energy: 8.558 (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: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1538.676043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.676043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.060430 (E_RNA) where: Base-Base interactions energy: -1091.809 where: short stacking energy: -451.962 Base-Backbone interact. energy: -0.872 local terms energy: -459.379320 where: bonds (distance) C4'-P energy: -84.436 bonds (distance) P-C4' energy: -93.904 flat angles C4'-P-C4' energy: -105.784 flat angles P-C4'-P energy: -59.451 tors. eta vs tors. theta energy: -115.805 Dist. restrs. and SS energy: 13.384 (S_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: 243 Temperature: 0.900000 Total energy: -2144.813208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.813208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.505602 (E_RNA) where: Base-Base interactions energy: -1558.324 where: short stacking energy: -633.824 Base-Backbone interact. energy: -2.958 local terms energy: -587.223608 where: bonds (distance) C4'-P energy: -112.181 bonds (distance) P-C4' energy: -108.285 flat angles C4'-P-C4' energy: -128.570 flat angles P-C4'-P energy: -72.244 tors. eta vs tors. theta energy: -165.944 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2154.859338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.859338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.527463 (E_RNA) where: Base-Base interactions energy: -1523.553 where: short stacking energy: -657.676 Base-Backbone interact. energy: 3.296 local terms energy: -637.270730 where: bonds (distance) C4'-P energy: -111.397 bonds (distance) P-C4' energy: -117.223 flat angles C4'-P-C4' energy: -129.357 flat angles P-C4'-P energy: -90.804 tors. eta vs tors. theta energy: -188.491 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2091.268756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.268756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.606001 (E_RNA) where: Base-Base interactions energy: -1524.177 where: short stacking energy: -625.827 Base-Backbone interact. energy: -1.862 local terms energy: -569.566174 where: bonds (distance) C4'-P energy: -100.837 bonds (distance) P-C4' energy: -99.332 flat angles C4'-P-C4' energy: -120.227 flat angles P-C4'-P energy: -80.778 tors. eta vs tors. theta energy: -168.390 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: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2028.019829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.019829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.852250 (E_RNA) where: Base-Base interactions energy: -1450.287 where: short stacking energy: -602.867 Base-Backbone interact. energy: -0.862 local terms energy: -580.703396 where: bonds (distance) C4'-P energy: -114.390 bonds (distance) P-C4' energy: -91.505 flat angles C4'-P-C4' energy: -128.414 flat angles P-C4'-P energy: -90.859 tors. eta vs tors. theta energy: -155.535 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: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1939.752382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.752382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.652664 (E_RNA) where: Base-Base interactions energy: -1415.843 where: short stacking energy: -570.615 Base-Backbone interact. energy: -1.057 local terms energy: -530.752645 where: bonds (distance) C4'-P energy: -90.725 bonds (distance) P-C4' energy: -99.937 flat angles C4'-P-C4' energy: -125.849 flat angles P-C4'-P energy: -68.881 tors. eta vs tors. theta energy: -145.360 Dist. restrs. and SS energy: 7.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1853.419101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.419101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.018377 (E_RNA) where: Base-Base interactions energy: -1341.161 where: short stacking energy: -534.288 Base-Backbone interact. energy: -3.087 local terms energy: -510.769990 where: bonds (distance) C4'-P energy: -96.424 bonds (distance) P-C4' energy: -100.725 flat angles C4'-P-C4' energy: -114.938 flat angles P-C4'-P energy: -70.291 tors. eta vs tors. theta energy: -128.393 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1753.288148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.288148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.269913 (E_RNA) where: Base-Base interactions energy: -1243.967 where: short stacking energy: -503.519 Base-Backbone interact. energy: 4.907 local terms energy: -518.209424 where: bonds (distance) C4'-P energy: -98.380 bonds (distance) P-C4' energy: -90.284 flat angles C4'-P-C4' energy: -118.909 flat angles P-C4'-P energy: -79.990 tors. eta vs tors. theta energy: -130.646 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: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1663.117062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.117062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.183320 (E_RNA) where: Base-Base interactions energy: -1181.293 where: short stacking energy: -524.723 Base-Backbone interact. energy: -2.061 local terms energy: -498.828799 where: bonds (distance) C4'-P energy: -95.578 bonds (distance) P-C4' energy: -101.544 flat angles C4'-P-C4' energy: -109.781 flat angles P-C4'-P energy: -62.792 tors. eta vs tors. theta energy: -129.134 Dist. restrs. and SS energy: 19.066 (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: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1603.998765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.998765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.602990 (E_RNA) where: Base-Base interactions energy: -1161.272 where: short stacking energy: -478.033 Base-Backbone interact. energy: 0.244 local terms energy: -454.575194 where: bonds (distance) C4'-P energy: -88.723 bonds (distance) P-C4' energy: -79.400 flat angles C4'-P-C4' energy: -97.620 flat angles P-C4'-P energy: -63.497 tors. eta vs tors. theta energy: -125.334 Dist. restrs. and SS energy: 11.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1553.070533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.070533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.083312 (E_RNA) where: Base-Base interactions energy: -1141.828 where: short stacking energy: -476.626 Base-Backbone interact. energy: 2.572 local terms energy: -421.827204 where: bonds (distance) C4'-P energy: -67.665 bonds (distance) P-C4' energy: -75.273 flat angles C4'-P-C4' energy: -103.660 flat angles P-C4'-P energy: -58.324 tors. eta vs tors. theta energy: -116.906 Dist. restrs. and SS energy: 8.013 (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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2151.913132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.913132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.499837 (E_RNA) where: Base-Base interactions energy: -1580.315 where: short stacking energy: -644.085 Base-Backbone interact. energy: -3.028 local terms energy: -574.156646 where: bonds (distance) C4'-P energy: -94.589 bonds (distance) P-C4' energy: -110.325 flat angles C4'-P-C4' energy: -118.103 flat angles P-C4'-P energy: -83.245 tors. eta vs tors. theta energy: -167.895 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2132.877634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.877634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.664600 (E_RNA) where: Base-Base interactions energy: -1531.543 where: short stacking energy: -632.254 Base-Backbone interact. energy: -3.275 local terms energy: -599.847248 where: bonds (distance) C4'-P energy: -106.603 bonds (distance) P-C4' energy: -104.911 flat angles C4'-P-C4' energy: -135.399 flat angles P-C4'-P energy: -84.076 tors. eta vs tors. theta energy: -168.858 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2110.265602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.265602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.563002 (E_RNA) where: Base-Base interactions energy: -1508.080 where: short stacking energy: -610.283 Base-Backbone interact. energy: 3.413 local terms energy: -608.896011 where: bonds (distance) C4'-P energy: -112.469 bonds (distance) P-C4' energy: -117.545 flat angles C4'-P-C4' energy: -120.722 flat angles P-C4'-P energy: -83.884 tors. eta vs tors. theta energy: -174.276 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2011.766606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.766606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.061792 (E_RNA) where: Base-Base interactions energy: -1455.773 where: short stacking energy: -607.651 Base-Backbone interact. energy: 1.410 local terms energy: -562.698926 where: bonds (distance) C4'-P energy: -101.079 bonds (distance) P-C4' energy: -101.593 flat angles C4'-P-C4' energy: -127.262 flat angles P-C4'-P energy: -81.378 tors. eta vs tors. theta energy: -151.386 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1967.054758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.054758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.203825 (E_RNA) where: Base-Base interactions energy: -1428.651 where: short stacking energy: -592.860 Base-Backbone interact. energy: -0.719 local terms energy: -543.833852 where: bonds (distance) C4'-P energy: -96.532 bonds (distance) P-C4' energy: -92.216 flat angles C4'-P-C4' energy: -112.457 flat angles P-C4'-P energy: -84.076 tors. eta vs tors. theta energy: -158.552 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1824.828053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.828053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.494935 (E_RNA) where: Base-Base interactions energy: -1315.426 where: short stacking energy: -545.968 Base-Backbone interact. energy: 1.832 local terms energy: -512.901132 where: bonds (distance) C4'-P energy: -86.936 bonds (distance) P-C4' energy: -102.420 flat angles C4'-P-C4' energy: -116.920 flat angles P-C4'-P energy: -70.883 tors. eta vs tors. theta energy: -135.741 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1730.614583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.614583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.788002 (E_RNA) where: Base-Base interactions energy: -1275.090 where: short stacking energy: -525.948 Base-Backbone interact. energy: 2.655 local terms energy: -466.353227 where: bonds (distance) C4'-P energy: -81.354 bonds (distance) P-C4' energy: -66.411 flat angles C4'-P-C4' energy: -121.057 flat angles P-C4'-P energy: -72.571 tors. eta vs tors. theta energy: -124.960 Dist. restrs. and SS energy: 8.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1653.226358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.226358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.270136 (E_RNA) where: Base-Base interactions energy: -1154.956 where: short stacking energy: -495.882 Base-Backbone interact. energy: -0.492 local terms energy: -509.822047 where: bonds (distance) C4'-P energy: -116.158 bonds (distance) P-C4' energy: -88.220 flat angles C4'-P-C4' energy: -102.748 flat angles P-C4'-P energy: -77.798 tors. eta vs tors. theta energy: -124.899 Dist. restrs. and SS energy: 12.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1580.813720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.813720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.326767 (E_RNA) where: Base-Base interactions energy: -1129.380 where: short stacking energy: -480.725 Base-Backbone interact. energy: -1.153 local terms energy: -459.793510 where: bonds (distance) C4'-P energy: -69.421 bonds (distance) P-C4' energy: -90.207 flat angles C4'-P-C4' energy: -115.253 flat angles P-C4'-P energy: -60.093 tors. eta vs tors. theta energy: -124.819 Dist. restrs. and SS energy: 9.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1540.382186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.382186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.544082 (E_RNA) where: Base-Base interactions energy: -1114.101 where: short stacking energy: -469.423 Base-Backbone interact. energy: -1.419 local terms energy: -431.023219 where: bonds (distance) C4'-P energy: -87.773 bonds (distance) P-C4' energy: -79.856 flat angles C4'-P-C4' energy: -95.442 flat angles P-C4'-P energy: -52.316 tors. eta vs tors. theta energy: -115.637 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2148.274701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.274701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.231489 (E_RNA) where: Base-Base interactions energy: -1554.078 where: short stacking energy: -642.549 Base-Backbone interact. energy: -0.705 local terms energy: -597.448717 where: bonds (distance) C4'-P energy: -107.023 bonds (distance) P-C4' energy: -104.160 flat angles C4'-P-C4' energy: -121.387 flat angles P-C4'-P energy: -95.656 tors. eta vs tors. theta energy: -169.223 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2126.126436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.126436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.834457 (E_RNA) where: Base-Base interactions energy: -1535.504 where: short stacking energy: -633.180 Base-Backbone interact. energy: -0.690 local terms energy: -591.640183 where: bonds (distance) C4'-P energy: -106.987 bonds (distance) P-C4' energy: -102.790 flat angles C4'-P-C4' energy: -127.680 flat angles P-C4'-P energy: -84.524 tors. eta vs tors. theta energy: -169.659 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: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2073.161427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.161427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.719570 (E_RNA) where: Base-Base interactions energy: -1495.142 where: short stacking energy: -620.985 Base-Backbone interact. energy: 0.991 local terms energy: -582.568232 where: bonds (distance) C4'-P energy: -111.566 bonds (distance) P-C4' energy: -109.703 flat angles C4'-P-C4' energy: -128.077 flat angles P-C4'-P energy: -72.292 tors. eta vs tors. theta energy: -160.930 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2007.648689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.648689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.171198 (E_RNA) where: Base-Base interactions energy: -1458.476 where: short stacking energy: -607.124 Base-Backbone interact. energy: -1.155 local terms energy: -553.540422 where: bonds (distance) C4'-P energy: -103.053 bonds (distance) P-C4' energy: -102.313 flat angles C4'-P-C4' energy: -121.363 flat angles P-C4'-P energy: -65.490 tors. eta vs tors. theta energy: -161.320 Dist. restrs. and SS energy: 5.523 (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: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1918.996823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.996823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.821856 (E_RNA) where: Base-Base interactions energy: -1388.903 where: short stacking energy: -581.832 Base-Backbone interact. energy: -1.422 local terms energy: -536.496465 where: bonds (distance) C4'-P energy: -91.890 bonds (distance) P-C4' energy: -110.059 flat angles C4'-P-C4' energy: -105.541 flat angles P-C4'-P energy: -73.673 tors. eta vs tors. theta energy: -155.333 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1834.778573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.778573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.427515 (E_RNA) where: Base-Base interactions energy: -1333.202 where: short stacking energy: -534.682 Base-Backbone interact. energy: -4.975 local terms energy: -501.250335 where: bonds (distance) C4'-P energy: -92.469 bonds (distance) P-C4' energy: -103.283 flat angles C4'-P-C4' energy: -108.059 flat angles P-C4'-P energy: -75.867 tors. eta vs tors. theta energy: -121.573 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1725.181560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.181560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.911296 (E_RNA) where: Base-Base interactions energy: -1262.029 where: short stacking energy: -497.202 Base-Backbone interact. energy: -0.699 local terms energy: -467.182743 where: bonds (distance) C4'-P energy: -89.769 bonds (distance) P-C4' energy: -91.774 flat angles C4'-P-C4' energy: -101.526 flat angles P-C4'-P energy: -65.555 tors. eta vs tors. theta energy: -118.558 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1584.726766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.726766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.447002 (E_RNA) where: Base-Base interactions energy: -1138.921 where: short stacking energy: -500.061 Base-Backbone interact. energy: 4.638 local terms energy: -458.164469 where: bonds (distance) C4'-P energy: -86.495 bonds (distance) P-C4' energy: -78.840 flat angles C4'-P-C4' energy: -99.477 flat angles P-C4'-P energy: -71.295 tors. eta vs tors. theta energy: -122.057 Dist. restrs. and SS energy: 7.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1564.270436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.270436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.550626 (E_RNA) where: Base-Base interactions energy: -1111.964 where: short stacking energy: -481.031 Base-Backbone interact. energy: 1.564 local terms energy: -473.150435 where: bonds (distance) C4'-P energy: -91.117 bonds (distance) P-C4' energy: -88.085 flat angles C4'-P-C4' energy: -110.277 flat angles P-C4'-P energy: -53.655 tors. eta vs tors. theta energy: -130.016 Dist. restrs. and SS energy: 19.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1569.607653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.607653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.481566 (E_RNA) where: Base-Base interactions energy: -1131.572 where: short stacking energy: -465.784 Base-Backbone interact. energy: 4.779 local terms energy: -453.688180 where: bonds (distance) C4'-P energy: -71.540 bonds (distance) P-C4' energy: -107.225 flat angles C4'-P-C4' energy: -105.304 flat angles P-C4'-P energy: -60.895 tors. eta vs tors. theta energy: -108.724 Dist. restrs. and SS energy: 10.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2157.556527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.556527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.658797 (E_RNA) where: Base-Base interactions energy: -1560.561 where: short stacking energy: -646.087 Base-Backbone interact. energy: -0.742 local terms energy: -599.356173 where: bonds (distance) C4'-P energy: -110.363 bonds (distance) P-C4' energy: -110.980 flat angles C4'-P-C4' energy: -125.160 flat angles P-C4'-P energy: -82.958 tors. eta vs tors. theta energy: -169.895 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2150.670367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.670367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.000387 (E_RNA) where: Base-Base interactions energy: -1516.861 where: short stacking energy: -656.178 Base-Backbone interact. energy: -1.572 local terms energy: -635.567339 where: bonds (distance) C4'-P energy: -114.459 bonds (distance) P-C4' energy: -115.351 flat angles C4'-P-C4' energy: -136.005 flat angles P-C4'-P energy: -91.832 tors. eta vs tors. theta energy: -177.920 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2062.565168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.565168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.820698 (E_RNA) where: Base-Base interactions energy: -1461.317 where: short stacking energy: -597.730 Base-Backbone interact. energy: -3.310 local terms energy: -601.194110 where: bonds (distance) C4'-P energy: -105.455 bonds (distance) P-C4' energy: -122.625 flat angles C4'-P-C4' energy: -119.557 flat angles P-C4'-P energy: -94.921 tors. eta vs tors. theta energy: -158.637 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1974.639852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.639852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.786542 (E_RNA) where: Base-Base interactions energy: -1426.049 where: short stacking energy: -577.384 Base-Backbone interact. energy: -0.593 local terms energy: -555.144146 where: bonds (distance) C4'-P energy: -96.899 bonds (distance) P-C4' energy: -113.837 flat angles C4'-P-C4' energy: -122.737 flat angles P-C4'-P energy: -72.587 tors. eta vs tors. theta energy: -149.085 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1899.191735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.191735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.577750 (E_RNA) where: Base-Base interactions energy: -1365.572 where: short stacking energy: -549.772 Base-Backbone interact. energy: -2.588 local terms energy: -539.417771 where: bonds (distance) C4'-P energy: -101.565 bonds (distance) P-C4' energy: -100.717 flat angles C4'-P-C4' energy: -119.985 flat angles P-C4'-P energy: -69.065 tors. eta vs tors. theta energy: -148.086 Dist. restrs. and SS energy: 8.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1865.174412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.174412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.991830 (E_RNA) where: Base-Base interactions energy: -1361.157 where: short stacking energy: -558.028 Base-Backbone interact. energy: -1.758 local terms energy: -505.076411 where: bonds (distance) C4'-P energy: -89.868 bonds (distance) P-C4' energy: -99.909 flat angles C4'-P-C4' energy: -114.022 flat angles P-C4'-P energy: -64.327 tors. eta vs tors. theta energy: -136.950 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1749.119568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.119568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.991763 (E_RNA) where: Base-Base interactions energy: -1288.881 where: short stacking energy: -526.939 Base-Backbone interact. energy: 3.877 local terms energy: -471.988506 where: bonds (distance) C4'-P energy: -96.216 bonds (distance) P-C4' energy: -81.294 flat angles C4'-P-C4' energy: -95.991 flat angles P-C4'-P energy: -72.517 tors. eta vs tors. theta energy: -125.970 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1587.195089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.195089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.846837 (E_RNA) where: Base-Base interactions energy: -1139.761 where: short stacking energy: -474.269 Base-Backbone interact. energy: -1.252 local terms energy: -458.834321 where: bonds (distance) C4'-P energy: -80.820 bonds (distance) P-C4' energy: -92.162 flat angles C4'-P-C4' energy: -107.320 flat angles P-C4'-P energy: -64.892 tors. eta vs tors. theta energy: -113.640 Dist. restrs. and SS energy: 12.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1561.013383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.013383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.372788 (E_RNA) where: Base-Base interactions energy: -1095.202 where: short stacking energy: -489.559 Base-Backbone interact. energy: -1.697 local terms energy: -474.474003 where: bonds (distance) C4'-P energy: -92.620 bonds (distance) P-C4' energy: -94.140 flat angles C4'-P-C4' energy: -95.345 flat angles P-C4'-P energy: -67.977 tors. eta vs tors. theta energy: -124.392 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: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1595.904950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.904950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.098393 (E_RNA) where: Base-Base interactions energy: -1140.530 where: short stacking energy: -480.030 Base-Backbone interact. energy: 0.424 local terms energy: -463.992895 where: bonds (distance) C4'-P energy: -93.302 bonds (distance) P-C4' energy: -81.230 flat angles C4'-P-C4' energy: -110.739 flat angles P-C4'-P energy: -59.695 tors. eta vs tors. theta energy: -119.027 Dist. restrs. and SS energy: 8.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2131.664433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.664433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.626385 (E_RNA) where: Base-Base interactions energy: -1537.428 where: short stacking energy: -622.606 Base-Backbone interact. energy: -4.338 local terms energy: -599.860427 where: bonds (distance) C4'-P energy: -103.021 bonds (distance) P-C4' energy: -114.222 flat angles C4'-P-C4' energy: -133.893 flat angles P-C4'-P energy: -81.467 tors. eta vs tors. theta energy: -167.257 Dist. restrs. and SS energy: 9.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2131.293515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.293515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.949323 (E_RNA) where: Base-Base interactions energy: -1547.420 where: short stacking energy: -638.936 Base-Backbone interact. energy: -1.408 local terms energy: -585.121333 where: bonds (distance) C4'-P energy: -94.405 bonds (distance) P-C4' energy: -102.892 flat angles C4'-P-C4' energy: -120.482 flat angles P-C4'-P energy: -94.139 tors. eta vs tors. theta energy: -173.204 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2041.211980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.211980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.450921 (E_RNA) where: Base-Base interactions energy: -1458.745 where: short stacking energy: -599.221 Base-Backbone interact. energy: -0.359 local terms energy: -584.346891 where: bonds (distance) C4'-P energy: -113.383 bonds (distance) P-C4' energy: -109.943 flat angles C4'-P-C4' energy: -126.211 flat angles P-C4'-P energy: -80.317 tors. eta vs tors. theta energy: -154.493 Dist. restrs. and SS energy: 2.239 (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: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1951.745597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.745597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.967515 (E_RNA) where: Base-Base interactions energy: -1387.395 where: short stacking energy: -582.869 Base-Backbone interact. energy: -1.181 local terms energy: -571.391790 where: bonds (distance) C4'-P energy: -101.911 bonds (distance) P-C4' energy: -114.155 flat angles C4'-P-C4' energy: -118.355 flat angles P-C4'-P energy: -72.689 tors. eta vs tors. theta energy: -164.282 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: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1970.505091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.505091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.661886 (E_RNA) where: Base-Base interactions energy: -1433.619 where: short stacking energy: -590.613 Base-Backbone interact. energy: 0.443 local terms energy: -539.486362 where: bonds (distance) C4'-P energy: -86.929 bonds (distance) P-C4' energy: -99.613 flat angles C4'-P-C4' energy: -119.195 flat angles P-C4'-P energy: -72.473 tors. eta vs tors. theta energy: -161.276 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1936.702179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.702179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.093326 (E_RNA) where: Base-Base interactions energy: -1403.251 where: short stacking energy: -560.589 Base-Backbone interact. energy: -3.894 local terms energy: -530.948695 where: bonds (distance) C4'-P energy: -92.538 bonds (distance) P-C4' energy: -105.111 flat angles C4'-P-C4' energy: -123.451 flat angles P-C4'-P energy: -70.220 tors. eta vs tors. theta energy: -139.629 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1763.053705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.053705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.116914 (E_RNA) where: Base-Base interactions energy: -1260.146 where: short stacking energy: -539.181 Base-Backbone interact. energy: -0.790 local terms energy: -507.180931 where: bonds (distance) C4'-P energy: -103.450 bonds (distance) P-C4' energy: -90.987 flat angles C4'-P-C4' energy: -99.705 flat angles P-C4'-P energy: -75.576 tors. eta vs tors. theta energy: -137.464 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: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1607.918025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.918025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.972014 (E_RNA) where: Base-Base interactions energy: -1141.374 where: short stacking energy: -491.221 Base-Backbone interact. energy: 0.569 local terms energy: -477.166339 where: bonds (distance) C4'-P energy: -81.866 bonds (distance) P-C4' energy: -97.177 flat angles C4'-P-C4' energy: -99.834 flat angles P-C4'-P energy: -66.653 tors. eta vs tors. theta energy: -131.637 Dist. restrs. and SS energy: 10.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1547.561940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.561940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.860910 (E_RNA) where: Base-Base interactions energy: -1086.227 where: short stacking energy: -465.125 Base-Backbone interact. energy: -2.099 local terms energy: -477.534961 where: bonds (distance) C4'-P energy: -87.025 bonds (distance) P-C4' energy: -89.684 flat angles C4'-P-C4' energy: -121.915 flat angles P-C4'-P energy: -72.870 tors. eta vs tors. theta energy: -106.041 Dist. restrs. and SS energy: 18.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1559.482949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.482949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.394939 (E_RNA) where: Base-Base interactions energy: -1116.930 where: short stacking energy: -472.766 Base-Backbone interact. energy: 0.776 local terms energy: -454.241123 where: bonds (distance) C4'-P energy: -89.092 bonds (distance) P-C4' energy: -89.186 flat angles C4'-P-C4' energy: -98.854 flat angles P-C4'-P energy: -52.656 tors. eta vs tors. theta energy: -124.452 Dist. restrs. and SS energy: 10.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2140.672953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.672953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.780363 (E_RNA) where: Base-Base interactions energy: -1536.036 where: short stacking energy: -630.058 Base-Backbone interact. energy: 1.606 local terms energy: -608.350106 where: bonds (distance) C4'-P energy: -110.328 bonds (distance) P-C4' energy: -103.589 flat angles C4'-P-C4' energy: -133.061 flat angles P-C4'-P energy: -87.037 tors. eta vs tors. theta energy: -174.335 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: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2093.864145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.864145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.203605 (E_RNA) where: Base-Base interactions energy: -1527.036 where: short stacking energy: -621.225 Base-Backbone interact. energy: -3.162 local terms energy: -577.005171 where: bonds (distance) C4'-P energy: -97.000 bonds (distance) P-C4' energy: -114.346 flat angles C4'-P-C4' energy: -118.381 flat angles P-C4'-P energy: -89.877 tors. eta vs tors. theta energy: -157.401 Dist. restrs. and SS energy: 13.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2106.668910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.668910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.816042 (E_RNA) where: Base-Base interactions energy: -1508.645 where: short stacking energy: -634.344 Base-Backbone interact. energy: -1.161 local terms energy: -598.009437 where: bonds (distance) C4'-P energy: -106.718 bonds (distance) P-C4' energy: -115.193 flat angles C4'-P-C4' energy: -122.137 flat angles P-C4'-P energy: -91.896 tors. eta vs tors. theta energy: -162.066 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: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1998.860620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.860620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.220787 (E_RNA) where: Base-Base interactions energy: -1438.445 where: short stacking energy: -598.478 Base-Backbone interact. energy: -1.543 local terms energy: -570.232623 where: bonds (distance) C4'-P energy: -89.775 bonds (distance) P-C4' energy: -104.852 flat angles C4'-P-C4' energy: -121.869 flat angles P-C4'-P energy: -84.585 tors. eta vs tors. theta energy: -169.152 Dist. restrs. and SS energy: 11.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1987.792103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.792103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.355974 (E_RNA) where: Base-Base interactions energy: -1417.994 where: short stacking energy: -580.407 Base-Backbone interact. energy: -1.383 local terms energy: -570.978887 where: bonds (distance) C4'-P energy: -104.629 bonds (distance) P-C4' energy: -111.802 flat angles C4'-P-C4' energy: -131.791 flat angles P-C4'-P energy: -67.825 tors. eta vs tors. theta energy: -154.932 Dist. restrs. and SS energy: 2.564 (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: 248 Temperature: 1.150000 Total energy: -1903.028923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.028923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.899160 (E_RNA) where: Base-Base interactions energy: -1358.346 where: short stacking energy: -555.389 Base-Backbone interact. energy: -1.163 local terms energy: -546.391030 where: bonds (distance) C4'-P energy: -105.555 bonds (distance) P-C4' energy: -105.715 flat angles C4'-P-C4' energy: -118.190 flat angles P-C4'-P energy: -77.309 tors. eta vs tors. theta energy: -139.622 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1703.393482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.393482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.969146 (E_RNA) where: Base-Base interactions energy: -1253.367 where: short stacking energy: -484.454 Base-Backbone interact. energy: 0.178 local terms energy: -453.780527 where: bonds (distance) C4'-P energy: -84.713 bonds (distance) P-C4' energy: -91.734 flat angles C4'-P-C4' energy: -97.587 flat angles P-C4'-P energy: -66.305 tors. eta vs tors. theta energy: -113.442 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: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1612.399411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.399411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.326444 (E_RNA) where: Base-Base interactions energy: -1135.313 where: short stacking energy: -481.810 Base-Backbone interact. energy: -1.011 local terms energy: -484.002197 where: bonds (distance) C4'-P energy: -107.327 bonds (distance) P-C4' energy: -78.433 flat angles C4'-P-C4' energy: -111.549 flat angles P-C4'-P energy: -62.812 tors. eta vs tors. theta energy: -123.880 Dist. restrs. and SS energy: 7.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1579.320613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.320613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.253711 (E_RNA) where: Base-Base interactions energy: -1156.063 where: short stacking energy: -473.129 Base-Backbone interact. energy: -0.707 local terms energy: -432.483595 where: bonds (distance) C4'-P energy: -93.416 bonds (distance) P-C4' energy: -76.875 flat angles C4'-P-C4' energy: -93.101 flat angles P-C4'-P energy: -64.660 tors. eta vs tors. theta energy: -104.432 Dist. restrs. and SS energy: 9.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1503.215991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.215991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.031094 (E_RNA) where: Base-Base interactions energy: -1068.368 where: short stacking energy: -434.385 Base-Backbone interact. energy: 1.254 local terms energy: -450.916500 where: bonds (distance) C4'-P energy: -93.954 bonds (distance) P-C4' energy: -85.240 flat angles C4'-P-C4' energy: -102.308 flat angles P-C4'-P energy: -66.710 tors. eta vs tors. theta energy: -102.704 Dist. restrs. and SS energy: 14.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2150.088112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.088112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.212653 (E_RNA) where: Base-Base interactions energy: -1543.262 where: short stacking energy: -632.874 Base-Backbone interact. energy: -1.479 local terms energy: -608.471246 where: bonds (distance) C4'-P energy: -112.390 bonds (distance) P-C4' energy: -117.821 flat angles C4'-P-C4' energy: -123.123 flat angles P-C4'-P energy: -84.447 tors. eta vs tors. theta energy: -170.690 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: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2139.132600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.132600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.488783 (E_RNA) where: Base-Base interactions energy: -1532.559 where: short stacking energy: -636.943 Base-Backbone interact. energy: -3.048 local terms energy: -604.882316 where: bonds (distance) C4'-P energy: -122.270 bonds (distance) P-C4' energy: -108.726 flat angles C4'-P-C4' energy: -122.835 flat angles P-C4'-P energy: -74.632 tors. eta vs tors. theta energy: -176.418 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: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2048.195053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.195053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.805636 (E_RNA) where: Base-Base interactions energy: -1486.824 where: short stacking energy: -599.769 Base-Backbone interact. energy: -2.785 local terms energy: -568.196723 where: bonds (distance) C4'-P energy: -103.466 bonds (distance) P-C4' energy: -113.231 flat angles C4'-P-C4' energy: -112.399 flat angles P-C4'-P energy: -83.086 tors. eta vs tors. theta energy: -156.015 Dist. restrs. and SS energy: 9.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1993.427891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.427891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.932751 (E_RNA) where: Base-Base interactions energy: -1431.224 where: short stacking energy: -603.789 Base-Backbone interact. energy: -0.487 local terms energy: -564.221747 where: bonds (distance) C4'-P energy: -105.571 bonds (distance) P-C4' energy: -103.798 flat angles C4'-P-C4' energy: -115.698 flat angles P-C4'-P energy: -79.751 tors. eta vs tors. theta energy: -159.404 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: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1923.208031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.208031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.516753 (E_RNA) where: Base-Base interactions energy: -1411.862 where: short stacking energy: -582.622 Base-Backbone interact. energy: -2.247 local terms energy: -520.407713 where: bonds (distance) C4'-P energy: -84.392 bonds (distance) P-C4' energy: -79.769 flat angles C4'-P-C4' energy: -121.489 flat angles P-C4'-P energy: -69.769 tors. eta vs tors. theta energy: -164.990 Dist. restrs. and SS energy: 11.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1955.267332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.267332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.290671 (E_RNA) where: Base-Base interactions energy: -1398.275 where: short stacking energy: -583.833 Base-Backbone interact. energy: -3.167 local terms energy: -556.848049 where: bonds (distance) C4'-P energy: -95.600 bonds (distance) P-C4' energy: -109.658 flat angles C4'-P-C4' energy: -107.183 flat angles P-C4'-P energy: -77.764 tors. eta vs tors. theta energy: -166.643 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1761.090020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.090020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.033782 (E_RNA) where: Base-Base interactions energy: -1292.981 where: short stacking energy: -532.284 Base-Backbone interact. energy: -0.800 local terms energy: -470.252451 where: bonds (distance) C4'-P energy: -82.167 bonds (distance) P-C4' energy: -82.784 flat angles C4'-P-C4' energy: -101.788 flat angles P-C4'-P energy: -63.227 tors. eta vs tors. theta energy: -140.287 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1650.263380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.263380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.020653 (E_RNA) where: Base-Base interactions energy: -1191.714 where: short stacking energy: -498.060 Base-Backbone interact. energy: 1.220 local terms energy: -468.526633 where: bonds (distance) C4'-P energy: -74.835 bonds (distance) P-C4' energy: -91.159 flat angles C4'-P-C4' energy: -105.205 flat angles P-C4'-P energy: -74.366 tors. eta vs tors. theta energy: -122.962 Dist. restrs. and SS energy: 8.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1569.207260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.207260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.818288 (E_RNA) where: Base-Base interactions energy: -1108.673 where: short stacking energy: -463.886 Base-Backbone interact. energy: -1.572 local terms energy: -468.572625 where: bonds (distance) C4'-P energy: -95.301 bonds (distance) P-C4' energy: -87.308 flat angles C4'-P-C4' energy: -109.265 flat angles P-C4'-P energy: -62.794 tors. eta vs tors. theta energy: -113.905 Dist. restrs. and SS energy: 9.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1505.877766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.877766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.058377 (E_RNA) where: Base-Base interactions energy: -1087.800 where: short stacking energy: -453.733 Base-Backbone interact. energy: 1.981 local terms energy: -438.239162 where: bonds (distance) C4'-P energy: -55.968 bonds (distance) P-C4' energy: -94.030 flat angles C4'-P-C4' energy: -91.929 flat angles P-C4'-P energy: -76.858 tors. eta vs tors. theta energy: -119.454 Dist. restrs. and SS energy: 18.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2141.254469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.254469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.473793 (E_RNA) where: Base-Base interactions energy: -1530.894 where: short stacking energy: -630.667 Base-Backbone interact. energy: -2.105 local terms energy: -610.475132 where: bonds (distance) C4'-P energy: -108.767 bonds (distance) P-C4' energy: -104.347 flat angles C4'-P-C4' energy: -126.734 flat angles P-C4'-P energy: -85.462 tors. eta vs tors. theta energy: -185.165 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2094.261249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.261249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.389781 (E_RNA) where: Base-Base interactions energy: -1509.663 where: short stacking energy: -630.858 Base-Backbone interact. energy: -1.358 local terms energy: -585.369084 where: bonds (distance) C4'-P energy: -99.374 bonds (distance) P-C4' energy: -101.749 flat angles C4'-P-C4' energy: -120.298 flat angles P-C4'-P energy: -87.069 tors. eta vs tors. theta energy: -176.878 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: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2082.555317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.555317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.775110 (E_RNA) where: Base-Base interactions energy: -1515.295 where: short stacking energy: -607.115 Base-Backbone interact. energy: -5.452 local terms energy: -571.028392 where: bonds (distance) C4'-P energy: -113.552 bonds (distance) P-C4' energy: -95.925 flat angles C4'-P-C4' energy: -114.995 flat angles P-C4'-P energy: -77.371 tors. eta vs tors. theta energy: -169.186 Dist. restrs. and SS energy: 9.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1988.212792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.212792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.951859 (E_RNA) where: Base-Base interactions energy: -1439.065 where: short stacking energy: -592.927 Base-Backbone interact. energy: -0.263 local terms energy: -551.623537 where: bonds (distance) C4'-P energy: -101.564 bonds (distance) P-C4' energy: -103.981 flat angles C4'-P-C4' energy: -116.252 flat angles P-C4'-P energy: -73.966 tors. eta vs tors. theta energy: -155.861 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1968.633838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.633838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.364749 (E_RNA) where: Base-Base interactions energy: -1432.094 where: short stacking energy: -596.153 Base-Backbone interact. energy: -2.101 local terms energy: -537.170160 where: bonds (distance) C4'-P energy: -96.807 bonds (distance) P-C4' energy: -85.642 flat angles C4'-P-C4' energy: -122.071 flat angles P-C4'-P energy: -72.417 tors. eta vs tors. theta energy: -160.234 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1875.657532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.657532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.952043 (E_RNA) where: Base-Base interactions energy: -1333.423 where: short stacking energy: -557.965 Base-Backbone interact. energy: -4.277 local terms energy: -547.252375 where: bonds (distance) C4'-P energy: -100.698 bonds (distance) P-C4' energy: -101.765 flat angles C4'-P-C4' energy: -112.536 flat angles P-C4'-P energy: -76.423 tors. eta vs tors. theta energy: -155.831 Dist. restrs. and SS energy: 9.295 (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: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1704.187271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.187271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.246232 (E_RNA) where: Base-Base interactions energy: -1222.516 where: short stacking energy: -489.059 Base-Backbone interact. energy: 2.206 local terms energy: -488.936261 where: bonds (distance) C4'-P energy: -95.780 bonds (distance) P-C4' energy: -92.196 flat angles C4'-P-C4' energy: -106.388 flat angles P-C4'-P energy: -71.435 tors. eta vs tors. theta energy: -123.138 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1662.701558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.701558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.947348 (E_RNA) where: Base-Base interactions energy: -1173.405 where: short stacking energy: -492.831 Base-Backbone interact. energy: -1.353 local terms energy: -497.189239 where: bonds (distance) C4'-P energy: -92.790 bonds (distance) P-C4' energy: -89.637 flat angles C4'-P-C4' energy: -107.867 flat angles P-C4'-P energy: -68.948 tors. eta vs tors. theta energy: -137.947 Dist. restrs. and SS energy: 9.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1579.580908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.580908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.268902 (E_RNA) where: Base-Base interactions energy: -1128.826 where: short stacking energy: -469.331 Base-Backbone interact. energy: 0.743 local terms energy: -457.186101 where: bonds (distance) C4'-P energy: -95.665 bonds (distance) P-C4' energy: -86.240 flat angles C4'-P-C4' energy: -98.416 flat angles P-C4'-P energy: -64.242 tors. eta vs tors. theta energy: -112.624 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: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1507.083566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.083566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.400475 (E_RNA) where: Base-Base interactions energy: -1061.189 where: short stacking energy: -420.173 Base-Backbone interact. energy: -3.279 local terms energy: -447.932087 where: bonds (distance) C4'-P energy: -80.843 bonds (distance) P-C4' energy: -100.542 flat angles C4'-P-C4' energy: -113.658 flat angles P-C4'-P energy: -57.081 tors. eta vs tors. theta energy: -95.808 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: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2155.790189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.790189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.367630 (E_RNA) where: Base-Base interactions energy: -1547.252 where: short stacking energy: -630.452 Base-Backbone interact. energy: -1.975 local terms energy: -607.141202 where: bonds (distance) C4'-P energy: -114.046 bonds (distance) P-C4' energy: -105.811 flat angles C4'-P-C4' energy: -124.260 flat angles P-C4'-P energy: -85.699 tors. eta vs tors. theta energy: -177.326 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: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2120.196340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.196340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.394129 (E_RNA) where: Base-Base interactions energy: -1518.598 where: short stacking energy: -635.630 Base-Backbone interact. energy: -1.547 local terms energy: -603.249088 where: bonds (distance) C4'-P energy: -114.090 bonds (distance) P-C4' energy: -106.292 flat angles C4'-P-C4' energy: -125.076 flat angles P-C4'-P energy: -87.379 tors. eta vs tors. theta energy: -170.412 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2071.019717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.019717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.717668 (E_RNA) where: Base-Base interactions energy: -1519.188 where: short stacking energy: -619.076 Base-Backbone interact. energy: -1.675 local terms energy: -559.854369 where: bonds (distance) C4'-P energy: -99.766 bonds (distance) P-C4' energy: -111.757 flat angles C4'-P-C4' energy: -117.412 flat angles P-C4'-P energy: -69.539 tors. eta vs tors. theta energy: -161.381 Dist. restrs. and SS energy: 9.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1997.367372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.367372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.708477 (E_RNA) where: Base-Base interactions energy: -1435.056 where: short stacking energy: -591.472 Base-Backbone interact. energy: -1.585 local terms energy: -564.068216 where: bonds (distance) C4'-P energy: -106.604 bonds (distance) P-C4' energy: -94.775 flat angles C4'-P-C4' energy: -126.493 flat angles P-C4'-P energy: -80.495 tors. eta vs tors. theta energy: -155.702 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1930.915942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.915942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.576581 (E_RNA) where: Base-Base interactions energy: -1410.199 where: short stacking energy: -573.853 Base-Backbone interact. energy: 0.168 local terms energy: -522.545060 where: bonds (distance) C4'-P energy: -85.883 bonds (distance) P-C4' energy: -92.702 flat angles C4'-P-C4' energy: -104.135 flat angles P-C4'-P energy: -85.009 tors. eta vs tors. theta energy: -154.816 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1852.555003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.555003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.236381 (E_RNA) where: Base-Base interactions energy: -1309.831 where: short stacking energy: -568.865 Base-Backbone interact. energy: -1.223 local terms energy: -552.182472 where: bonds (distance) C4'-P energy: -106.080 bonds (distance) P-C4' energy: -109.322 flat angles C4'-P-C4' energy: -116.944 flat angles P-C4'-P energy: -71.286 tors. eta vs tors. theta energy: -148.551 Dist. restrs. and SS energy: 10.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1703.156182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.156182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.835843 (E_RNA) where: Base-Base interactions energy: -1223.250 where: short stacking energy: -492.211 Base-Backbone interact. energy: -2.063 local terms energy: -484.522275 where: bonds (distance) C4'-P energy: -93.905 bonds (distance) P-C4' energy: -98.767 flat angles C4'-P-C4' energy: -120.356 flat angles P-C4'-P energy: -58.104 tors. eta vs tors. theta energy: -113.390 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1670.962521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.962521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.754153 (E_RNA) where: Base-Base interactions energy: -1213.501 where: short stacking energy: -490.244 Base-Backbone interact. energy: -0.741 local terms energy: -470.511653 where: bonds (distance) C4'-P energy: -90.256 bonds (distance) P-C4' energy: -79.523 flat angles C4'-P-C4' energy: -105.186 flat angles P-C4'-P energy: -67.383 tors. eta vs tors. theta energy: -128.163 Dist. restrs. and SS energy: 13.792 (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: 251 Temperature: 1.300000 Total energy: -1601.030877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.030877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.945286 (E_RNA) where: Base-Base interactions energy: -1174.743 where: short stacking energy: -487.130 Base-Backbone interact. energy: -0.640 local terms energy: -432.561933 where: bonds (distance) C4'-P energy: -81.304 bonds (distance) P-C4' energy: -94.638 flat angles C4'-P-C4' energy: -105.834 flat angles P-C4'-P energy: -42.636 tors. eta vs tors. theta energy: -108.150 Dist. restrs. and SS energy: 6.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1454.337297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.337297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.060216 (E_RNA) where: Base-Base interactions energy: -1049.714 where: short stacking energy: -424.431 Base-Backbone interact. energy: 4.886 local terms energy: -423.232193 where: bonds (distance) C4'-P energy: -81.421 bonds (distance) P-C4' energy: -73.748 flat angles C4'-P-C4' energy: -87.687 flat angles P-C4'-P energy: -66.886 tors. eta vs tors. theta energy: -113.490 Dist. restrs. and SS energy: 13.723 (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: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2151.380028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.380028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.628334 (E_RNA) where: Base-Base interactions energy: -1539.620 where: short stacking energy: -646.233 Base-Backbone interact. energy: -3.021 local terms energy: -611.987177 where: bonds (distance) C4'-P energy: -110.018 bonds (distance) P-C4' energy: -115.348 flat angles C4'-P-C4' energy: -130.873 flat angles P-C4'-P energy: -84.665 tors. eta vs tors. theta energy: -171.083 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2144.784378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.784378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.668322 (E_RNA) where: Base-Base interactions energy: -1545.007 where: short stacking energy: -642.364 Base-Backbone interact. energy: -2.222 local terms energy: -599.439268 where: bonds (distance) C4'-P energy: -113.205 bonds (distance) P-C4' energy: -95.496 flat angles C4'-P-C4' energy: -127.881 flat angles P-C4'-P energy: -83.586 tors. eta vs tors. theta energy: -179.271 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: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2043.670191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.670191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.566974 (E_RNA) where: Base-Base interactions energy: -1458.450 where: short stacking energy: -592.455 Base-Backbone interact. energy: -1.200 local terms energy: -586.917264 where: bonds (distance) C4'-P energy: -109.629 bonds (distance) P-C4' energy: -118.994 flat angles C4'-P-C4' energy: -120.441 flat angles P-C4'-P energy: -76.045 tors. eta vs tors. theta energy: -161.809 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: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2034.624677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.624677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.755151 (E_RNA) where: Base-Base interactions energy: -1470.044 where: short stacking energy: -610.511 Base-Backbone interact. energy: -2.067 local terms energy: -571.643419 where: bonds (distance) C4'-P energy: -107.930 bonds (distance) P-C4' energy: -117.949 flat angles C4'-P-C4' energy: -108.505 flat angles P-C4'-P energy: -79.797 tors. eta vs tors. theta energy: -157.463 Dist. restrs. and SS energy: 9.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1957.465230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.465230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.716819 (E_RNA) where: Base-Base interactions energy: -1391.031 where: short stacking energy: -558.704 Base-Backbone interact. energy: -1.153 local terms energy: -570.532628 where: bonds (distance) C4'-P energy: -100.712 bonds (distance) P-C4' energy: -112.190 flat angles C4'-P-C4' energy: -124.652 flat angles P-C4'-P energy: -70.226 tors. eta vs tors. theta energy: -162.753 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: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1845.811280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.811280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.545670 (E_RNA) where: Base-Base interactions energy: -1338.137 where: short stacking energy: -566.395 Base-Backbone interact. energy: -2.101 local terms energy: -519.307968 where: bonds (distance) C4'-P energy: -105.258 bonds (distance) P-C4' energy: -109.168 flat angles C4'-P-C4' energy: -102.289 flat angles P-C4'-P energy: -63.649 tors. eta vs tors. theta energy: -138.944 Dist. restrs. and SS energy: 13.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1710.691204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.691204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.245536 (E_RNA) where: Base-Base interactions energy: -1248.824 where: short stacking energy: -498.508 Base-Backbone interact. energy: 5.388 local terms energy: -471.809185 where: bonds (distance) C4'-P energy: -74.806 bonds (distance) P-C4' energy: -91.208 flat angles C4'-P-C4' energy: -109.444 flat angles P-C4'-P energy: -77.827 tors. eta vs tors. theta energy: -118.524 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1648.147478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.147478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.997799 (E_RNA) where: Base-Base interactions energy: -1207.926 where: short stacking energy: -482.920 Base-Backbone interact. energy: -0.654 local terms energy: -446.417530 where: bonds (distance) C4'-P energy: -83.941 bonds (distance) P-C4' energy: -85.213 flat angles C4'-P-C4' energy: -91.328 flat angles P-C4'-P energy: -58.057 tors. eta vs tors. theta energy: -127.878 Dist. restrs. and SS energy: 6.850 (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: 252 Temperature: 1.300000 Total energy: -1561.202843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.202843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.654749 (E_RNA) where: Base-Base interactions energy: -1121.106 where: short stacking energy: -456.024 Base-Backbone interact. energy: -1.960 local terms energy: -445.589646 where: bonds (distance) C4'-P energy: -77.402 bonds (distance) P-C4' energy: -94.993 flat angles C4'-P-C4' energy: -93.866 flat angles P-C4'-P energy: -65.701 tors. eta vs tors. theta energy: -113.629 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1464.966863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.966863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.262743 (E_RNA) where: Base-Base interactions energy: -1059.542 where: short stacking energy: -455.270 Base-Backbone interact. energy: 1.934 local terms energy: -414.654794 where: bonds (distance) C4'-P energy: -77.364 bonds (distance) P-C4' energy: -99.161 flat angles C4'-P-C4' energy: -95.236 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -105.466 Dist. restrs. and SS energy: 7.296 (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: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2165.918234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.918234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.664261 (E_RNA) where: Base-Base interactions energy: -1544.031 where: short stacking energy: -641.641 Base-Backbone interact. energy: -2.865 local terms energy: -620.768133 where: bonds (distance) C4'-P energy: -112.896 bonds (distance) P-C4' energy: -112.768 flat angles C4'-P-C4' energy: -135.695 flat angles P-C4'-P energy: -83.198 tors. eta vs tors. theta energy: -176.212 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2124.431094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.431094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.546390 (E_RNA) where: Base-Base interactions energy: -1545.426 where: short stacking energy: -648.571 Base-Backbone interact. energy: -1.636 local terms energy: -579.484388 where: bonds (distance) C4'-P energy: -91.487 bonds (distance) P-C4' energy: -107.949 flat angles C4'-P-C4' energy: -129.380 flat angles P-C4'-P energy: -85.754 tors. eta vs tors. theta energy: -164.914 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: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2048.893905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.893905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.089991 (E_RNA) where: Base-Base interactions energy: -1500.174 where: short stacking energy: -619.255 Base-Backbone interact. energy: -1.479 local terms energy: -550.437231 where: bonds (distance) C4'-P energy: -94.927 bonds (distance) P-C4' energy: -100.444 flat angles C4'-P-C4' energy: -127.001 flat angles P-C4'-P energy: -74.481 tors. eta vs tors. theta energy: -153.583 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2043.457068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.457068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.256884 (E_RNA) where: Base-Base interactions energy: -1469.655 where: short stacking energy: -605.751 Base-Backbone interact. energy: -0.723 local terms energy: -579.879100 where: bonds (distance) C4'-P energy: -106.528 bonds (distance) P-C4' energy: -115.249 flat angles C4'-P-C4' energy: -118.659 flat angles P-C4'-P energy: -71.439 tors. eta vs tors. theta energy: -168.004 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1968.493609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.493609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.335363 (E_RNA) where: Base-Base interactions energy: -1414.575 where: short stacking energy: -581.711 Base-Backbone interact. energy: -1.922 local terms energy: -558.838430 where: bonds (distance) C4'-P energy: -99.677 bonds (distance) P-C4' energy: -107.130 flat angles C4'-P-C4' energy: -112.741 flat angles P-C4'-P energy: -79.899 tors. eta vs tors. theta energy: -159.391 Dist. restrs. and SS energy: 6.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1823.846207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.846207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.036903 (E_RNA) where: Base-Base interactions energy: -1322.569 where: short stacking energy: -568.075 Base-Backbone interact. energy: -2.345 local terms energy: -509.123175 where: bonds (distance) C4'-P energy: -77.656 bonds (distance) P-C4' energy: -116.843 flat angles C4'-P-C4' energy: -120.693 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -155.519 Dist. restrs. and SS energy: 10.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1740.926956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.926956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.360301 (E_RNA) where: Base-Base interactions energy: -1236.154 where: short stacking energy: -525.173 Base-Backbone interact. energy: 3.014 local terms energy: -513.220445 where: bonds (distance) C4'-P energy: -85.527 bonds (distance) P-C4' energy: -107.942 flat angles C4'-P-C4' energy: -111.574 flat angles P-C4'-P energy: -73.179 tors. eta vs tors. theta energy: -134.998 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1667.028851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.028851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.564877 (E_RNA) where: Base-Base interactions energy: -1177.956 where: short stacking energy: -516.861 Base-Backbone interact. energy: -0.715 local terms energy: -497.893082 where: bonds (distance) C4'-P energy: -80.867 bonds (distance) P-C4' energy: -110.118 flat angles C4'-P-C4' energy: -111.591 flat angles P-C4'-P energy: -68.375 tors. eta vs tors. theta energy: -126.942 Dist. restrs. and SS energy: 9.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1607.039711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.039711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.127057 (E_RNA) where: Base-Base interactions energy: -1154.539 where: short stacking energy: -482.367 Base-Backbone interact. energy: 3.369 local terms energy: -464.957089 where: bonds (distance) C4'-P energy: -73.547 bonds (distance) P-C4' energy: -101.705 flat angles C4'-P-C4' energy: -109.188 flat angles P-C4'-P energy: -66.358 tors. eta vs tors. theta energy: -114.159 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: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1483.140568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.140568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.537923 (E_RNA) where: Base-Base interactions energy: -1072.706 where: short stacking energy: -464.881 Base-Backbone interact. energy: -3.186 local terms energy: -428.645972 where: bonds (distance) C4'-P energy: -64.956 bonds (distance) P-C4' energy: -93.979 flat angles C4'-P-C4' energy: -104.150 flat angles P-C4'-P energy: -67.212 tors. eta vs tors. theta energy: -98.349 Dist. restrs. and SS energy: 21.397 (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: 254 Temperature: 0.900000 Total energy: -2166.072073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.072073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.571228 (E_RNA) where: Base-Base interactions energy: -1559.262 where: short stacking energy: -654.139 Base-Backbone interact. energy: 2.910 local terms energy: -611.218816 where: bonds (distance) C4'-P energy: -98.676 bonds (distance) P-C4' energy: -120.512 flat angles C4'-P-C4' energy: -127.122 flat angles P-C4'-P energy: -85.490 tors. eta vs tors. theta energy: -179.419 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2137.926800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.926800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.964040 (E_RNA) where: Base-Base interactions energy: -1541.376 where: short stacking energy: -634.581 Base-Backbone interact. energy: -3.012 local terms energy: -596.576365 where: bonds (distance) C4'-P energy: -105.518 bonds (distance) P-C4' energy: -118.987 flat angles C4'-P-C4' energy: -122.636 flat angles P-C4'-P energy: -76.677 tors. eta vs tors. theta energy: -172.758 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2085.718157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.718157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.887352 (E_RNA) where: Base-Base interactions energy: -1499.192 where: short stacking energy: -604.020 Base-Backbone interact. energy: -3.440 local terms energy: -593.255392 where: bonds (distance) C4'-P energy: -113.910 bonds (distance) P-C4' energy: -109.449 flat angles C4'-P-C4' energy: -123.019 flat angles P-C4'-P energy: -80.671 tors. eta vs tors. theta energy: -166.205 Dist. restrs. and SS energy: 10.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2003.765541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.765541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.117261 (E_RNA) where: Base-Base interactions energy: -1425.950 where: short stacking energy: -576.836 Base-Backbone interact. energy: -3.800 local terms energy: -579.366705 where: bonds (distance) C4'-P energy: -107.186 bonds (distance) P-C4' energy: -106.913 flat angles C4'-P-C4' energy: -127.957 flat angles P-C4'-P energy: -84.225 tors. eta vs tors. theta energy: -153.086 Dist. restrs. and SS energy: 5.352 (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: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1970.874551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.874551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.109872 (E_RNA) where: Base-Base interactions energy: -1432.725 where: short stacking energy: -583.824 Base-Backbone interact. energy: -2.472 local terms energy: -538.913023 where: bonds (distance) C4'-P energy: -88.125 bonds (distance) P-C4' energy: -103.095 flat angles C4'-P-C4' energy: -115.109 flat angles P-C4'-P energy: -79.686 tors. eta vs tors. theta energy: -152.899 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: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1833.722837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.722837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.111705 (E_RNA) where: Base-Base interactions energy: -1293.430 where: short stacking energy: -543.863 Base-Backbone interact. energy: -1.455 local terms energy: -548.226960 where: bonds (distance) C4'-P energy: -91.700 bonds (distance) P-C4' energy: -110.447 flat angles C4'-P-C4' energy: -121.171 flat angles P-C4'-P energy: -70.687 tors. eta vs tors. theta energy: -154.221 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: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1715.492659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.492659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.985927 (E_RNA) where: Base-Base interactions energy: -1229.613 where: short stacking energy: -517.495 Base-Backbone interact. energy: -4.196 local terms energy: -492.176800 where: bonds (distance) C4'-P energy: -88.165 bonds (distance) P-C4' energy: -87.010 flat angles C4'-P-C4' energy: -103.605 flat angles P-C4'-P energy: -73.811 tors. eta vs tors. theta energy: -139.586 Dist. restrs. and SS energy: 10.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1693.000487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.000487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.326578 (E_RNA) where: Base-Base interactions energy: -1228.854 where: short stacking energy: -508.979 Base-Backbone interact. energy: -2.057 local terms energy: -468.415854 where: bonds (distance) C4'-P energy: -72.988 bonds (distance) P-C4' energy: -86.230 flat angles C4'-P-C4' energy: -113.885 flat angles P-C4'-P energy: -70.757 tors. eta vs tors. theta energy: -124.556 Dist. restrs. and SS energy: 6.326 (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: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1647.882214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.882214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.544630 (E_RNA) where: Base-Base interactions energy: -1177.717 where: short stacking energy: -504.887 Base-Backbone interact. energy: 1.416 local terms energy: -480.244105 where: bonds (distance) C4'-P energy: -88.866 bonds (distance) P-C4' energy: -92.435 flat angles C4'-P-C4' energy: -100.385 flat angles P-C4'-P energy: -58.839 tors. eta vs tors. theta energy: -139.720 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1481.725731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.725731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.902643 (E_RNA) where: Base-Base interactions energy: -1067.406 where: short stacking energy: -445.625 Base-Backbone interact. energy: 0.891 local terms energy: -429.387862 where: bonds (distance) C4'-P energy: -88.689 bonds (distance) P-C4' energy: -79.659 flat angles C4'-P-C4' energy: -98.493 flat angles P-C4'-P energy: -59.060 tors. eta vs tors. theta energy: -103.487 Dist. restrs. and SS energy: 14.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2177.354266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.354266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.929314 (E_RNA) where: Base-Base interactions energy: -1578.451 where: short stacking energy: -648.634 Base-Backbone interact. energy: -4.754 local terms energy: -595.724165 where: bonds (distance) C4'-P energy: -98.926 bonds (distance) P-C4' energy: -107.488 flat angles C4'-P-C4' energy: -123.199 flat angles P-C4'-P energy: -89.326 tors. eta vs tors. theta energy: -176.785 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2120.217027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.217027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.233478 (E_RNA) where: Base-Base interactions energy: -1529.627 where: short stacking energy: -633.142 Base-Backbone interact. energy: -2.396 local terms energy: -594.210532 where: bonds (distance) C4'-P energy: -104.299 bonds (distance) P-C4' energy: -100.892 flat angles C4'-P-C4' energy: -132.513 flat angles P-C4'-P energy: -90.728 tors. eta vs tors. theta energy: -165.778 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2062.892510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.892510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.750815 (E_RNA) where: Base-Base interactions energy: -1511.503 where: short stacking energy: -622.208 Base-Backbone interact. energy: -2.451 local terms energy: -554.796856 where: bonds (distance) C4'-P energy: -90.133 bonds (distance) P-C4' energy: -106.839 flat angles C4'-P-C4' energy: -120.581 flat angles P-C4'-P energy: -71.325 tors. eta vs tors. theta energy: -165.919 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: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2021.577581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.577581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.427601 (E_RNA) where: Base-Base interactions energy: -1457.647 where: short stacking energy: -598.985 Base-Backbone interact. energy: -0.933 local terms energy: -572.847361 where: bonds (distance) C4'-P energy: -113.580 bonds (distance) P-C4' energy: -104.496 flat angles C4'-P-C4' energy: -125.421 flat angles P-C4'-P energy: -76.091 tors. eta vs tors. theta energy: -153.259 Dist. restrs. and SS energy: 9.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1989.456012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.456012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.899112 (E_RNA) where: Base-Base interactions energy: -1451.218 where: short stacking energy: -595.377 Base-Backbone interact. energy: -2.820 local terms energy: -540.861053 where: bonds (distance) C4'-P energy: -91.756 bonds (distance) P-C4' energy: -98.753 flat angles C4'-P-C4' energy: -114.996 flat angles P-C4'-P energy: -77.120 tors. eta vs tors. theta energy: -158.237 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1880.666526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.666526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.381324 (E_RNA) where: Base-Base interactions energy: -1343.464 where: short stacking energy: -557.585 Base-Backbone interact. energy: 0.076 local terms energy: -544.992596 where: bonds (distance) C4'-P energy: -103.978 bonds (distance) P-C4' energy: -100.424 flat angles C4'-P-C4' energy: -110.894 flat angles P-C4'-P energy: -74.257 tors. eta vs tors. theta energy: -155.439 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1708.955356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.955356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.316618 (E_RNA) where: Base-Base interactions energy: -1221.658 where: short stacking energy: -513.126 Base-Backbone interact. energy: -0.928 local terms energy: -494.730352 where: bonds (distance) C4'-P energy: -89.885 bonds (distance) P-C4' energy: -91.289 flat angles C4'-P-C4' energy: -104.442 flat angles P-C4'-P energy: -78.167 tors. eta vs tors. theta energy: -130.948 Dist. restrs. and SS energy: 8.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1680.994134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.994134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.536322 (E_RNA) where: Base-Base interactions energy: -1208.754 where: short stacking energy: -500.255 Base-Backbone interact. energy: 0.065 local terms energy: -477.847038 where: bonds (distance) C4'-P energy: -86.413 bonds (distance) P-C4' energy: -93.609 flat angles C4'-P-C4' energy: -111.764 flat angles P-C4'-P energy: -65.940 tors. eta vs tors. theta energy: -120.120 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1584.250266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.250266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.818945 (E_RNA) where: Base-Base interactions energy: -1133.214 where: short stacking energy: -463.755 Base-Backbone interact. energy: 2.781 local terms energy: -463.385934 where: bonds (distance) C4'-P energy: -81.439 bonds (distance) P-C4' energy: -84.948 flat angles C4'-P-C4' energy: -105.228 flat angles P-C4'-P energy: -69.418 tors. eta vs tors. theta energy: -122.354 Dist. restrs. and SS energy: 9.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1450.114899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.114899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.951660 (E_RNA) where: Base-Base interactions energy: -1044.182 where: short stacking energy: -421.939 Base-Backbone interact. energy: -2.218 local terms energy: -411.552357 where: bonds (distance) C4'-P energy: -73.903 bonds (distance) P-C4' energy: -93.077 flat angles C4'-P-C4' energy: -102.125 flat angles P-C4'-P energy: -61.044 tors. eta vs tors. theta energy: -81.403 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2185.040119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.040119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.767543 (E_RNA) where: Base-Base interactions energy: -1548.366 where: short stacking energy: -644.571 Base-Backbone interact. energy: -4.289 local terms energy: -634.113063 where: bonds (distance) C4'-P energy: -117.258 bonds (distance) P-C4' energy: -113.140 flat angles C4'-P-C4' energy: -132.250 flat angles P-C4'-P energy: -86.652 tors. eta vs tors. theta energy: -184.812 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: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2137.162210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.162210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.265180 (E_RNA) where: Base-Base interactions energy: -1517.855 where: short stacking energy: -640.839 Base-Backbone interact. energy: -3.051 local terms energy: -618.359440 where: bonds (distance) C4'-P energy: -107.373 bonds (distance) P-C4' energy: -134.574 flat angles C4'-P-C4' energy: -131.970 flat angles P-C4'-P energy: -78.657 tors. eta vs tors. theta energy: -165.786 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2032.441960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.441960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.958340 (E_RNA) where: Base-Base interactions energy: -1460.645 where: short stacking energy: -608.840 Base-Backbone interact. energy: -5.268 local terms energy: -574.045353 where: bonds (distance) C4'-P energy: -112.810 bonds (distance) P-C4' energy: -109.848 flat angles C4'-P-C4' energy: -122.228 flat angles P-C4'-P energy: -69.543 tors. eta vs tors. theta energy: -159.615 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2017.727205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.727205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.665323 (E_RNA) where: Base-Base interactions energy: -1452.247 where: short stacking energy: -601.231 Base-Backbone interact. energy: 0.349 local terms energy: -567.767389 where: bonds (distance) C4'-P energy: -111.594 bonds (distance) P-C4' energy: -109.412 flat angles C4'-P-C4' energy: -117.146 flat angles P-C4'-P energy: -78.871 tors. eta vs tors. theta energy: -150.745 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1985.724120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.724120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.561198 (E_RNA) where: Base-Base interactions energy: -1424.234 where: short stacking energy: -613.139 Base-Backbone interact. energy: -1.573 local terms energy: -566.753966 where: bonds (distance) C4'-P energy: -102.445 bonds (distance) P-C4' energy: -114.196 flat angles C4'-P-C4' energy: -116.478 flat angles P-C4'-P energy: -59.297 tors. eta vs tors. theta energy: -174.339 Dist. restrs. and SS energy: 6.837 (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: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1877.484284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.484284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.540947 (E_RNA) where: Base-Base interactions energy: -1321.178 where: short stacking energy: -563.466 Base-Backbone interact. energy: -0.151 local terms energy: -567.211785 where: bonds (distance) C4'-P energy: -104.967 bonds (distance) P-C4' energy: -109.331 flat angles C4'-P-C4' energy: -125.358 flat angles P-C4'-P energy: -71.443 tors. eta vs tors. theta energy: -156.112 Dist. restrs. and SS energy: 11.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1740.436852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.436852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.470385 (E_RNA) where: Base-Base interactions energy: -1231.939 where: short stacking energy: -522.604 Base-Backbone interact. energy: 1.107 local terms energy: -516.638207 where: bonds (distance) C4'-P energy: -90.681 bonds (distance) P-C4' energy: -104.693 flat angles C4'-P-C4' energy: -114.894 flat angles P-C4'-P energy: -68.338 tors. eta vs tors. theta energy: -138.031 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1666.957315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.957315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.733423 (E_RNA) where: Base-Base interactions energy: -1190.675 where: short stacking energy: -475.349 Base-Backbone interact. energy: 4.111 local terms energy: -483.169434 where: bonds (distance) C4'-P energy: -92.005 bonds (distance) P-C4' energy: -88.027 flat angles C4'-P-C4' energy: -116.708 flat angles P-C4'-P energy: -68.766 tors. eta vs tors. theta energy: -117.663 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1640.422522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.422522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.227163 (E_RNA) where: Base-Base interactions energy: -1178.457 where: short stacking energy: -515.980 Base-Backbone interact. energy: 4.473 local terms energy: -477.244057 where: bonds (distance) C4'-P energy: -80.224 bonds (distance) P-C4' energy: -92.932 flat angles C4'-P-C4' energy: -108.961 flat angles P-C4'-P energy: -57.053 tors. eta vs tors. theta energy: -138.073 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: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1471.509674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.509674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.977214 (E_RNA) where: Base-Base interactions energy: -1040.253 where: short stacking energy: -437.677 Base-Backbone interact. energy: 0.800 local terms energy: -438.523722 where: bonds (distance) C4'-P energy: -71.849 bonds (distance) P-C4' energy: -104.649 flat angles C4'-P-C4' energy: -102.943 flat angles P-C4'-P energy: -44.865 tors. eta vs tors. theta energy: -114.218 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2174.040361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.040361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.377902 (E_RNA) where: Base-Base interactions energy: -1545.172 where: short stacking energy: -640.940 Base-Backbone interact. energy: -3.082 local terms energy: -627.123616 where: bonds (distance) C4'-P energy: -117.477 bonds (distance) P-C4' energy: -107.065 flat angles C4'-P-C4' energy: -132.889 flat angles P-C4'-P energy: -85.784 tors. eta vs tors. theta energy: -183.909 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2143.046320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.046320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.367992 (E_RNA) where: Base-Base interactions energy: -1527.225 where: short stacking energy: -652.413 Base-Backbone interact. energy: 2.939 local terms energy: -622.082169 where: bonds (distance) C4'-P energy: -102.543 bonds (distance) P-C4' energy: -117.867 flat angles C4'-P-C4' energy: -129.722 flat angles P-C4'-P energy: -96.302 tors. eta vs tors. theta energy: -175.648 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2042.097137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.097137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.515593 (E_RNA) where: Base-Base interactions energy: -1483.008 where: short stacking energy: -579.571 Base-Backbone interact. energy: -3.690 local terms energy: -562.817026 where: bonds (distance) C4'-P energy: -101.792 bonds (distance) P-C4' energy: -100.263 flat angles C4'-P-C4' energy: -117.500 flat angles P-C4'-P energy: -88.006 tors. eta vs tors. theta energy: -155.257 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1989.219136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.219136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.446381 (E_RNA) where: Base-Base interactions energy: -1432.567 where: short stacking energy: -590.489 Base-Backbone interact. energy: 0.857 local terms energy: -560.737060 where: bonds (distance) C4'-P energy: -93.617 bonds (distance) P-C4' energy: -112.651 flat angles C4'-P-C4' energy: -120.834 flat angles P-C4'-P energy: -80.687 tors. eta vs tors. theta energy: -152.948 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1972.420085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.420085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.311162 (E_RNA) where: Base-Base interactions energy: -1414.089 where: short stacking energy: -590.252 Base-Backbone interact. energy: -0.541 local terms energy: -559.681489 where: bonds (distance) C4'-P energy: -99.041 bonds (distance) P-C4' energy: -98.566 flat angles C4'-P-C4' energy: -114.035 flat angles P-C4'-P energy: -85.817 tors. eta vs tors. theta energy: -162.223 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: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1819.746400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.746400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.580894 (E_RNA) where: Base-Base interactions energy: -1329.527 where: short stacking energy: -537.335 Base-Backbone interact. energy: -1.629 local terms energy: -499.425289 where: bonds (distance) C4'-P energy: -92.958 bonds (distance) P-C4' energy: -93.085 flat angles C4'-P-C4' energy: -116.294 flat angles P-C4'-P energy: -64.247 tors. eta vs tors. theta energy: -132.841 Dist. restrs. and SS energy: 10.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1817.633360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.633360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.025693 (E_RNA) where: Base-Base interactions energy: -1281.480 where: short stacking energy: -544.270 Base-Backbone interact. energy: -1.666 local terms energy: -544.879579 where: bonds (distance) C4'-P energy: -86.714 bonds (distance) P-C4' energy: -105.301 flat angles C4'-P-C4' energy: -118.229 flat angles P-C4'-P energy: -72.114 tors. eta vs tors. theta energy: -162.521 Dist. restrs. and SS energy: 10.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1681.638156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.638156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.847138 (E_RNA) where: Base-Base interactions energy: -1215.512 where: short stacking energy: -503.938 Base-Backbone interact. energy: 0.837 local terms energy: -477.172764 where: bonds (distance) C4'-P energy: -92.989 bonds (distance) P-C4' energy: -104.643 flat angles C4'-P-C4' energy: -93.959 flat angles P-C4'-P energy: -65.218 tors. eta vs tors. theta energy: -120.364 Dist. restrs. and SS energy: 10.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1623.042656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.042656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.954358 (E_RNA) where: Base-Base interactions energy: -1172.733 where: short stacking energy: -467.916 Base-Backbone interact. energy: 3.921 local terms energy: -464.142739 where: bonds (distance) C4'-P energy: -98.984 bonds (distance) P-C4' energy: -104.893 flat angles C4'-P-C4' energy: -92.291 flat angles P-C4'-P energy: -60.889 tors. eta vs tors. theta energy: -107.085 Dist. restrs. and SS energy: 9.912 (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: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1486.480270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.480270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.515312 (E_RNA) where: Base-Base interactions energy: -1055.733 where: short stacking energy: -433.616 Base-Backbone interact. energy: 0.739 local terms energy: -440.521869 where: bonds (distance) C4'-P energy: -92.682 bonds (distance) P-C4' energy: -66.326 flat angles C4'-P-C4' energy: -111.699 flat angles P-C4'-P energy: -52.848 tors. eta vs tors. theta energy: -116.967 Dist. restrs. and SS energy: 9.035 (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: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2166.886910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.886910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.783763 (E_RNA) where: Base-Base interactions energy: -1567.933 where: short stacking energy: -628.650 Base-Backbone interact. energy: -1.282 local terms energy: -598.569238 where: bonds (distance) C4'-P energy: -107.893 bonds (distance) P-C4' energy: -113.925 flat angles C4'-P-C4' energy: -123.502 flat angles P-C4'-P energy: -90.639 tors. eta vs tors. theta energy: -162.610 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2175.822219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.822219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.193693 (E_RNA) where: Base-Base interactions energy: -1552.635 where: short stacking energy: -667.906 Base-Backbone interact. energy: -1.674 local terms energy: -624.883883 where: bonds (distance) C4'-P energy: -105.337 bonds (distance) P-C4' energy: -113.446 flat angles C4'-P-C4' energy: -128.281 flat angles P-C4'-P energy: -96.886 tors. eta vs tors. theta energy: -180.934 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: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2046.583143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.583143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.862298 (E_RNA) where: Base-Base interactions energy: -1464.109 where: short stacking energy: -600.687 Base-Backbone interact. energy: -0.766 local terms energy: -589.987467 where: bonds (distance) C4'-P energy: -104.158 bonds (distance) P-C4' energy: -124.676 flat angles C4'-P-C4' energy: -123.734 flat angles P-C4'-P energy: -79.625 tors. eta vs tors. theta energy: -157.795 Dist. restrs. and SS energy: 8.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1982.793407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.793407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.907992 (E_RNA) where: Base-Base interactions energy: -1447.340 where: short stacking energy: -602.446 Base-Backbone interact. energy: -1.714 local terms energy: -535.854596 where: bonds (distance) C4'-P energy: -110.581 bonds (distance) P-C4' energy: -95.974 flat angles C4'-P-C4' energy: -113.664 flat angles P-C4'-P energy: -64.419 tors. eta vs tors. theta energy: -151.216 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: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1967.460767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.460767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.072874 (E_RNA) where: Base-Base interactions energy: -1436.458 where: short stacking energy: -599.654 Base-Backbone interact. energy: -0.882 local terms energy: -533.733346 where: bonds (distance) C4'-P energy: -97.249 bonds (distance) P-C4' energy: -94.566 flat angles C4'-P-C4' energy: -114.177 flat angles P-C4'-P energy: -73.563 tors. eta vs tors. theta energy: -154.178 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1870.208701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.208701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.389240 (E_RNA) where: Base-Base interactions energy: -1362.661 where: short stacking energy: -567.113 Base-Backbone interact. energy: -1.679 local terms energy: -513.049070 where: bonds (distance) C4'-P energy: -93.137 bonds (distance) P-C4' energy: -91.875 flat angles C4'-P-C4' energy: -110.726 flat angles P-C4'-P energy: -78.617 tors. eta vs tors. theta energy: -138.695 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1802.259644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.259644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.968167 (E_RNA) where: Base-Base interactions energy: -1291.746 where: short stacking energy: -547.908 Base-Backbone interact. energy: -2.329 local terms energy: -516.892383 where: bonds (distance) C4'-P energy: -108.267 bonds (distance) P-C4' energy: -93.660 flat angles C4'-P-C4' energy: -116.073 flat angles P-C4'-P energy: -54.408 tors. eta vs tors. theta energy: -144.484 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1673.388961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.388961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.187386 (E_RNA) where: Base-Base interactions energy: -1208.693 where: short stacking energy: -477.808 Base-Backbone interact. energy: -0.997 local terms energy: -475.497973 where: bonds (distance) C4'-P energy: -91.929 bonds (distance) P-C4' energy: -99.282 flat angles C4'-P-C4' energy: -93.154 flat angles P-C4'-P energy: -61.998 tors. eta vs tors. theta energy: -129.135 Dist. restrs. and SS energy: 11.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1538.566638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.566638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.627202 (E_RNA) where: Base-Base interactions energy: -1098.449 where: short stacking energy: -447.021 Base-Backbone interact. energy: -2.500 local terms energy: -442.678985 where: bonds (distance) C4'-P energy: -72.291 bonds (distance) P-C4' energy: -85.732 flat angles C4'-P-C4' energy: -107.252 flat angles P-C4'-P energy: -69.820 tors. eta vs tors. theta energy: -107.584 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: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1583.415289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.415289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.366418 (E_RNA) where: Base-Base interactions energy: -1156.465 where: short stacking energy: -490.362 Base-Backbone interact. energy: 1.049 local terms energy: -434.950046 where: bonds (distance) C4'-P energy: -75.598 bonds (distance) P-C4' energy: -83.444 flat angles C4'-P-C4' energy: -101.281 flat angles P-C4'-P energy: -56.932 tors. eta vs tors. theta energy: -117.696 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: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2167.644185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.644185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.620840 (E_RNA) where: Base-Base interactions energy: -1566.394 where: short stacking energy: -615.510 Base-Backbone interact. energy: -0.848 local terms energy: -601.378672 where: bonds (distance) C4'-P energy: -104.276 bonds (distance) P-C4' energy: -111.498 flat angles C4'-P-C4' energy: -134.051 flat angles P-C4'-P energy: -92.919 tors. eta vs tors. theta energy: -158.634 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2146.699209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.699209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.384341 (E_RNA) where: Base-Base interactions energy: -1534.293 where: short stacking energy: -647.973 Base-Backbone interact. energy: -0.082 local terms energy: -615.009634 where: bonds (distance) C4'-P energy: -103.835 bonds (distance) P-C4' energy: -109.191 flat angles C4'-P-C4' energy: -132.157 flat angles P-C4'-P energy: -91.624 tors. eta vs tors. theta energy: -178.202 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2078.681994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.681994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.014018 (E_RNA) where: Base-Base interactions energy: -1478.824 where: short stacking energy: -616.349 Base-Backbone interact. energy: -1.426 local terms energy: -605.764163 where: bonds (distance) C4'-P energy: -112.524 bonds (distance) P-C4' energy: -109.368 flat angles C4'-P-C4' energy: -126.993 flat angles P-C4'-P energy: -88.059 tors. eta vs tors. theta energy: -168.820 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1979.770239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.770239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.751179 (E_RNA) where: Base-Base interactions energy: -1415.976 where: short stacking energy: -595.979 Base-Backbone interact. energy: -0.856 local terms energy: -565.918583 where: bonds (distance) C4'-P energy: -95.986 bonds (distance) P-C4' energy: -100.516 flat angles C4'-P-C4' energy: -125.077 flat angles P-C4'-P energy: -82.527 tors. eta vs tors. theta energy: -161.812 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1946.604548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.604548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.983477 (E_RNA) where: Base-Base interactions energy: -1401.150 where: short stacking energy: -581.121 Base-Backbone interact. energy: 1.902 local terms energy: -551.734684 where: bonds (distance) C4'-P energy: -99.297 bonds (distance) P-C4' energy: -99.382 flat angles C4'-P-C4' energy: -125.830 flat angles P-C4'-P energy: -75.592 tors. eta vs tors. theta energy: -151.634 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1829.103076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.103076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.572498 (E_RNA) where: Base-Base interactions energy: -1329.978 where: short stacking energy: -528.856 Base-Backbone interact. energy: -2.342 local terms energy: -504.252279 where: bonds (distance) C4'-P energy: -92.528 bonds (distance) P-C4' energy: -101.424 flat angles C4'-P-C4' energy: -111.629 flat angles P-C4'-P energy: -65.998 tors. eta vs tors. theta energy: -132.673 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1804.879471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.879471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.554378 (E_RNA) where: Base-Base interactions energy: -1267.396 where: short stacking energy: -524.651 Base-Backbone interact. energy: 3.467 local terms energy: -551.624772 where: bonds (distance) C4'-P energy: -110.996 bonds (distance) P-C4' energy: -110.473 flat angles C4'-P-C4' energy: -114.258 flat angles P-C4'-P energy: -74.881 tors. eta vs tors. theta energy: -141.016 Dist. restrs. and SS energy: 10.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1694.350592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.350592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.069522 (E_RNA) where: Base-Base interactions energy: -1220.863 where: short stacking energy: -518.048 Base-Backbone interact. energy: 0.613 local terms energy: -483.819736 where: bonds (distance) C4'-P energy: -85.193 bonds (distance) P-C4' energy: -83.962 flat angles C4'-P-C4' energy: -103.180 flat angles P-C4'-P energy: -69.472 tors. eta vs tors. theta energy: -142.012 Dist. restrs. and SS energy: 9.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1517.518075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.518075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.862598 (E_RNA) where: Base-Base interactions energy: -1071.375 where: short stacking energy: -453.485 Base-Backbone interact. energy: 6.715 local terms energy: -465.202557 where: bonds (distance) C4'-P energy: -95.608 bonds (distance) P-C4' energy: -94.527 flat angles C4'-P-C4' energy: -104.366 flat angles P-C4'-P energy: -61.315 tors. eta vs tors. theta energy: -109.386 Dist. restrs. and SS energy: 12.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1563.880275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.880275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.291236 (E_RNA) where: Base-Base interactions energy: -1155.658 where: short stacking energy: -473.185 Base-Backbone interact. energy: 0.837 local terms energy: -420.469831 where: bonds (distance) C4'-P energy: -74.544 bonds (distance) P-C4' energy: -76.350 flat angles C4'-P-C4' energy: -97.900 flat angles P-C4'-P energy: -51.152 tors. eta vs tors. theta energy: -120.524 Dist. restrs. and SS energy: 11.411 (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: 260 Temperature: 0.900000 Total energy: -2174.333140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.333140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.586053 (E_RNA) where: Base-Base interactions energy: -1552.385 where: short stacking energy: -623.760 Base-Backbone interact. energy: -0.696 local terms energy: -623.504747 where: bonds (distance) C4'-P energy: -123.202 bonds (distance) P-C4' energy: -113.081 flat angles C4'-P-C4' energy: -128.828 flat angles P-C4'-P energy: -93.167 tors. eta vs tors. theta energy: -165.227 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2152.301478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.301478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.225209 (E_RNA) where: Base-Base interactions energy: -1550.109 where: short stacking energy: -660.025 Base-Backbone interact. energy: -2.901 local terms energy: -603.215499 where: bonds (distance) C4'-P energy: -105.148 bonds (distance) P-C4' energy: -118.179 flat angles C4'-P-C4' energy: -120.904 flat angles P-C4'-P energy: -80.678 tors. eta vs tors. theta energy: -178.308 Dist. restrs. and SS energy: 3.924 (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: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2101.256763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.256763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.351916 (E_RNA) where: Base-Base interactions energy: -1501.372 where: short stacking energy: -612.595 Base-Backbone interact. energy: -1.610 local terms energy: -604.369691 where: bonds (distance) C4'-P energy: -114.580 bonds (distance) P-C4' energy: -112.721 flat angles C4'-P-C4' energy: -131.880 flat angles P-C4'-P energy: -85.721 tors. eta vs tors. theta energy: -159.466 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1991.020204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.020204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.362017 (E_RNA) where: Base-Base interactions energy: -1421.953 where: short stacking energy: -557.892 Base-Backbone interact. energy: -3.053 local terms energy: -568.356373 where: bonds (distance) C4'-P energy: -91.819 bonds (distance) P-C4' energy: -122.343 flat angles C4'-P-C4' energy: -130.470 flat angles P-C4'-P energy: -72.169 tors. eta vs tors. theta energy: -151.556 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1993.644285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.644285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.941412 (E_RNA) where: Base-Base interactions energy: -1422.035 where: short stacking energy: -597.698 Base-Backbone interact. energy: -1.499 local terms energy: -573.407590 where: bonds (distance) C4'-P energy: -107.733 bonds (distance) P-C4' energy: -103.355 flat angles C4'-P-C4' energy: -130.252 flat angles P-C4'-P energy: -75.624 tors. eta vs tors. theta energy: -156.444 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1823.222611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.222611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.912139 (E_RNA) where: Base-Base interactions energy: -1295.364 where: short stacking energy: -552.742 Base-Backbone interact. energy: -1.519 local terms energy: -532.028955 where: bonds (distance) C4'-P energy: -101.073 bonds (distance) P-C4' energy: -99.515 flat angles C4'-P-C4' energy: -114.892 flat angles P-C4'-P energy: -78.374 tors. eta vs tors. theta energy: -138.175 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1820.606997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.606997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.223904 (E_RNA) where: Base-Base interactions energy: -1320.308 where: short stacking energy: -564.454 Base-Backbone interact. energy: -2.738 local terms energy: -510.177839 where: bonds (distance) C4'-P energy: -86.494 bonds (distance) P-C4' energy: -94.610 flat angles C4'-P-C4' energy: -117.505 flat angles P-C4'-P energy: -70.121 tors. eta vs tors. theta energy: -141.449 Dist. restrs. and SS energy: 12.617 (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: 260 Temperature: 1.250000 Total energy: -1688.731365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.731365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.244843 (E_RNA) where: Base-Base interactions energy: -1216.486 where: short stacking energy: -510.946 Base-Backbone interact. energy: 0.281 local terms energy: -480.040294 where: bonds (distance) C4'-P energy: -87.965 bonds (distance) P-C4' energy: -73.527 flat angles C4'-P-C4' energy: -117.198 flat angles P-C4'-P energy: -68.065 tors. eta vs tors. theta energy: -133.285 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: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1585.357201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.357201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.406019 (E_RNA) where: Base-Base interactions energy: -1144.620 where: short stacking energy: -490.402 Base-Backbone interact. energy: 2.406 local terms energy: -461.191488 where: bonds (distance) C4'-P energy: -87.513 bonds (distance) P-C4' energy: -85.996 flat angles C4'-P-C4' energy: -104.898 flat angles P-C4'-P energy: -57.942 tors. eta vs tors. theta energy: -124.842 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: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1523.299771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.299771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.859079 (E_RNA) where: Base-Base interactions energy: -1099.675 where: short stacking energy: -462.929 Base-Backbone interact. energy: -1.836 local terms energy: -428.348059 where: bonds (distance) C4'-P energy: -71.114 bonds (distance) P-C4' energy: -95.201 flat angles C4'-P-C4' energy: -87.114 flat angles P-C4'-P energy: -50.518 tors. eta vs tors. theta energy: -124.401 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2185.088226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.088226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.939805 (E_RNA) where: Base-Base interactions energy: -1563.812 where: short stacking energy: -632.719 Base-Backbone interact. energy: -1.275 local terms energy: -620.852481 where: bonds (distance) C4'-P energy: -112.895 bonds (distance) P-C4' energy: -127.835 flat angles C4'-P-C4' energy: -129.845 flat angles P-C4'-P energy: -86.133 tors. eta vs tors. theta energy: -164.145 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: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2156.799231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.799231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.383462 (E_RNA) where: Base-Base interactions energy: -1540.137 where: short stacking energy: -653.568 Base-Backbone interact. energy: 0.370 local terms energy: -619.616199 where: bonds (distance) C4'-P energy: -109.065 bonds (distance) P-C4' energy: -111.341 flat angles C4'-P-C4' energy: -125.393 flat angles P-C4'-P energy: -94.824 tors. eta vs tors. theta energy: -178.994 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2079.221344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.221344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.886163 (E_RNA) where: Base-Base interactions energy: -1507.645 where: short stacking energy: -622.870 Base-Backbone interact. energy: -3.473 local terms energy: -572.767636 where: bonds (distance) C4'-P energy: -96.875 bonds (distance) P-C4' energy: -112.768 flat angles C4'-P-C4' energy: -121.397 flat angles P-C4'-P energy: -78.951 tors. eta vs tors. theta energy: -162.776 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2041.016205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.016205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.988044 (E_RNA) where: Base-Base interactions energy: -1491.353 where: short stacking energy: -598.745 Base-Backbone interact. energy: 0.840 local terms energy: -552.475337 where: bonds (distance) C4'-P energy: -96.469 bonds (distance) P-C4' energy: -107.270 flat angles C4'-P-C4' energy: -119.819 flat angles P-C4'-P energy: -77.436 tors. eta vs tors. theta energy: -151.481 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1977.490514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.490514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.435356 (E_RNA) where: Base-Base interactions energy: -1407.257 where: short stacking energy: -597.175 Base-Backbone interact. energy: 0.007 local terms energy: -573.184777 where: bonds (distance) C4'-P energy: -100.747 bonds (distance) P-C4' energy: -106.011 flat angles C4'-P-C4' energy: -132.753 flat angles P-C4'-P energy: -81.559 tors. eta vs tors. theta energy: -152.114 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: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1826.443833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.443833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.411987 (E_RNA) where: Base-Base interactions energy: -1307.387 where: short stacking energy: -576.063 Base-Backbone interact. energy: -3.541 local terms energy: -531.483807 where: bonds (distance) C4'-P energy: -86.350 bonds (distance) P-C4' energy: -92.369 flat angles C4'-P-C4' energy: -117.772 flat angles P-C4'-P energy: -81.027 tors. eta vs tors. theta energy: -153.966 Dist. restrs. and SS energy: 15.968 (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: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1765.376630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.376630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.126179 (E_RNA) where: Base-Base interactions energy: -1276.880 where: short stacking energy: -529.268 Base-Backbone interact. energy: -4.441 local terms energy: -491.804898 where: bonds (distance) C4'-P energy: -79.000 bonds (distance) P-C4' energy: -94.543 flat angles C4'-P-C4' energy: -108.758 flat angles P-C4'-P energy: -76.111 tors. eta vs tors. theta energy: -133.392 Dist. restrs. and SS energy: 7.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1696.453558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.453558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.076770 (E_RNA) where: Base-Base interactions energy: -1208.985 where: short stacking energy: -501.171 Base-Backbone interact. energy: -1.319 local terms energy: -493.772624 where: bonds (distance) C4'-P energy: -92.106 bonds (distance) P-C4' energy: -82.385 flat angles C4'-P-C4' energy: -108.534 flat angles P-C4'-P energy: -87.945 tors. eta vs tors. theta energy: -122.802 Dist. restrs. and SS energy: 7.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1661.738454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.738454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.293551 (E_RNA) where: Base-Base interactions energy: -1210.454 where: short stacking energy: -498.875 Base-Backbone interact. energy: 2.167 local terms energy: -462.006428 where: bonds (distance) C4'-P energy: -89.203 bonds (distance) P-C4' energy: -77.906 flat angles C4'-P-C4' energy: -93.940 flat angles P-C4'-P energy: -74.863 tors. eta vs tors. theta energy: -126.094 Dist. restrs. and SS energy: 8.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1489.897095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.897095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.860693 (E_RNA) where: Base-Base interactions energy: -1054.371 where: short stacking energy: -445.752 Base-Backbone interact. energy: -0.414 local terms energy: -450.075339 where: bonds (distance) C4'-P energy: -88.879 bonds (distance) P-C4' energy: -89.707 flat angles C4'-P-C4' energy: -89.942 flat angles P-C4'-P energy: -68.501 tors. eta vs tors. theta energy: -113.046 Dist. restrs. and SS energy: 14.964 (S_DIST_RNA) chem. 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: -2190.041160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.041160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.243239 (E_RNA) where: Base-Base interactions energy: -1590.149 where: short stacking energy: -630.132 Base-Backbone interact. energy: -2.290 local terms energy: -598.804082 where: bonds (distance) C4'-P energy: -104.070 bonds (distance) P-C4' energy: -110.113 flat angles C4'-P-C4' energy: -135.171 flat angles P-C4'-P energy: -80.110 tors. eta vs tors. theta energy: -169.340 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2151.935184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.935184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.601260 (E_RNA) where: Base-Base interactions energy: -1558.591 where: short stacking energy: -647.796 Base-Backbone interact. energy: -2.618 local terms energy: -593.392270 where: bonds (distance) C4'-P energy: -97.239 bonds (distance) P-C4' energy: -96.085 flat angles C4'-P-C4' energy: -133.324 flat angles P-C4'-P energy: -91.014 tors. eta vs tors. theta energy: -175.730 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: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2075.399121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.399121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.632374 (E_RNA) where: Base-Base interactions energy: -1508.954 where: short stacking energy: -612.207 Base-Backbone interact. energy: -1.736 local terms energy: -573.941890 where: bonds (distance) C4'-P energy: -93.534 bonds (distance) P-C4' energy: -120.845 flat angles C4'-P-C4' energy: -124.921 flat angles P-C4'-P energy: -76.203 tors. eta vs tors. theta energy: -158.440 Dist. restrs. and SS energy: 9.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1995.765246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.765246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.495038 (E_RNA) where: Base-Base interactions energy: -1438.288 where: short stacking energy: -588.397 Base-Backbone interact. energy: -5.006 local terms energy: -554.200407 where: bonds (distance) C4'-P energy: -101.759 bonds (distance) P-C4' energy: -98.661 flat angles C4'-P-C4' energy: -120.317 flat angles P-C4'-P energy: -73.552 tors. eta vs tors. theta energy: -159.911 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1965.362792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.362792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.821748 (E_RNA) where: Base-Base interactions energy: -1408.910 where: short stacking energy: -586.003 Base-Backbone interact. energy: -2.802 local terms energy: -556.109385 where: bonds (distance) C4'-P energy: -91.207 bonds (distance) P-C4' energy: -100.962 flat angles C4'-P-C4' energy: -122.543 flat angles P-C4'-P energy: -79.954 tors. eta vs tors. theta energy: -161.443 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: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1824.770723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.770723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.844494 (E_RNA) where: Base-Base interactions energy: -1323.666 where: short stacking energy: -561.050 Base-Backbone interact. energy: -0.425 local terms energy: -513.753559 where: bonds (distance) C4'-P energy: -89.441 bonds (distance) P-C4' energy: -101.625 flat angles C4'-P-C4' energy: -106.994 flat angles P-C4'-P energy: -74.059 tors. eta vs tors. theta energy: -141.635 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: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1736.383832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.383832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.064399 (E_RNA) where: Base-Base interactions energy: -1248.052 where: short stacking energy: -513.046 Base-Backbone interact. energy: -0.897 local terms energy: -494.115274 where: bonds (distance) C4'-P energy: -92.932 bonds (distance) P-C4' energy: -94.528 flat angles C4'-P-C4' energy: -110.910 flat angles P-C4'-P energy: -72.554 tors. eta vs tors. theta energy: -123.192 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: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1708.419370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.419370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.843389 (E_RNA) where: Base-Base interactions energy: -1242.489 where: short stacking energy: -498.709 Base-Backbone interact. energy: -2.794 local terms energy: -471.560103 where: bonds (distance) C4'-P energy: -79.877 bonds (distance) P-C4' energy: -100.923 flat angles C4'-P-C4' energy: -96.788 flat angles P-C4'-P energy: -67.597 tors. eta vs tors. theta energy: -126.376 Dist. restrs. and SS energy: 8.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1705.289549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.289549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.020963 (E_RNA) where: Base-Base interactions energy: -1254.912 where: short stacking energy: -509.704 Base-Backbone interact. energy: -0.715 local terms energy: -456.393469 where: bonds (distance) C4'-P energy: -83.135 bonds (distance) P-C4' energy: -82.063 flat angles C4'-P-C4' energy: -100.273 flat angles P-C4'-P energy: -70.721 tors. eta vs tors. theta energy: -120.202 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1501.082775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.082775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.589008 (E_RNA) where: Base-Base interactions energy: -1068.715 where: short stacking energy: -449.638 Base-Backbone interact. energy: -1.432 local terms energy: -443.441776 where: bonds (distance) C4'-P energy: -82.304 bonds (distance) P-C4' energy: -84.677 flat angles C4'-P-C4' energy: -105.463 flat angles P-C4'-P energy: -71.841 tors. eta vs tors. theta energy: -99.157 Dist. restrs. and SS energy: 12.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2166.242357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.242357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.182886 (E_RNA) where: Base-Base interactions energy: -1564.828 where: short stacking energy: -634.621 Base-Backbone interact. energy: -4.317 local terms energy: -598.037162 where: bonds (distance) C4'-P energy: -112.911 bonds (distance) P-C4' energy: -115.170 flat angles C4'-P-C4' energy: -129.668 flat angles P-C4'-P energy: -82.287 tors. eta vs tors. theta energy: -158.000 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: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2147.203580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.203580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.283671 (E_RNA) where: Base-Base interactions energy: -1537.329 where: short stacking energy: -647.338 Base-Backbone interact. energy: -2.840 local terms energy: -609.114547 where: bonds (distance) C4'-P energy: -85.058 bonds (distance) P-C4' energy: -122.005 flat angles C4'-P-C4' energy: -137.273 flat angles P-C4'-P energy: -90.722 tors. eta vs tors. theta energy: -174.057 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2067.662021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.662021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.665235 (E_RNA) where: Base-Base interactions energy: -1495.298 where: short stacking energy: -603.672 Base-Backbone interact. energy: -2.341 local terms energy: -577.026583 where: bonds (distance) C4'-P energy: -98.807 bonds (distance) P-C4' energy: -102.278 flat angles C4'-P-C4' energy: -134.296 flat angles P-C4'-P energy: -82.657 tors. eta vs tors. theta energy: -158.989 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2001.570388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.570388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.362716 (E_RNA) where: Base-Base interactions energy: -1448.085 where: short stacking energy: -610.003 Base-Backbone interact. energy: -2.194 local terms energy: -555.083199 where: bonds (distance) C4'-P energy: -99.456 bonds (distance) P-C4' energy: -103.123 flat angles C4'-P-C4' energy: -109.177 flat angles P-C4'-P energy: -85.286 tors. eta vs tors. theta energy: -158.042 Dist. restrs. and SS energy: 3.792 (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: 263 Temperature: 1.100000 Total energy: -1972.894809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.894809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.562217 (E_RNA) where: Base-Base interactions energy: -1429.465 where: short stacking energy: -575.411 Base-Backbone interact. energy: -2.354 local terms energy: -542.743097 where: bonds (distance) C4'-P energy: -98.737 bonds (distance) P-C4' energy: -102.252 flat angles C4'-P-C4' energy: -124.419 flat angles P-C4'-P energy: -67.252 tors. eta vs tors. theta energy: -150.083 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1852.718557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.718557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.710359 (E_RNA) where: Base-Base interactions energy: -1316.976 where: short stacking energy: -567.571 Base-Backbone interact. energy: -1.693 local terms energy: -549.040470 where: bonds (distance) C4'-P energy: -89.789 bonds (distance) P-C4' energy: -102.798 flat angles C4'-P-C4' energy: -118.736 flat angles P-C4'-P energy: -82.091 tors. eta vs tors. theta energy: -155.626 Dist. restrs. and SS energy: 14.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1759.843162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.843162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.707360 (E_RNA) where: Base-Base interactions energy: -1288.858 where: short stacking energy: -528.488 Base-Backbone interact. energy: -2.737 local terms energy: -483.111936 where: bonds (distance) C4'-P energy: -96.778 bonds (distance) P-C4' energy: -86.282 flat angles C4'-P-C4' energy: -105.200 flat angles P-C4'-P energy: -60.508 tors. eta vs tors. theta energy: -134.344 Dist. restrs. and SS energy: 14.864 (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: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1754.881351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.881351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.575864 (E_RNA) where: Base-Base interactions energy: -1287.001 where: short stacking energy: -513.150 Base-Backbone interact. energy: 2.936 local terms energy: -479.510858 where: bonds (distance) C4'-P energy: -95.021 bonds (distance) P-C4' energy: -93.567 flat angles C4'-P-C4' energy: -81.328 flat angles P-C4'-P energy: -65.676 tors. eta vs tors. theta energy: -143.919 Dist. restrs. and SS energy: 8.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1645.992593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.992593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.348788 (E_RNA) where: Base-Base interactions energy: -1183.709 where: short stacking energy: -480.648 Base-Backbone interact. energy: -3.238 local terms energy: -468.401642 where: bonds (distance) C4'-P energy: -82.827 bonds (distance) P-C4' energy: -96.199 flat angles C4'-P-C4' energy: -91.966 flat angles P-C4'-P energy: -72.278 tors. eta vs tors. theta energy: -125.132 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: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1517.926423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.926423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.257670 (E_RNA) where: Base-Base interactions energy: -1061.102 where: short stacking energy: -455.695 Base-Backbone interact. energy: -1.355 local terms energy: -469.800323 where: bonds (distance) C4'-P energy: -101.740 bonds (distance) P-C4' energy: -97.027 flat angles C4'-P-C4' energy: -108.728 flat angles P-C4'-P energy: -49.280 tors. eta vs tors. theta energy: -113.026 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: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2179.119760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.119760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.020688 (E_RNA) where: Base-Base interactions energy: -1551.626 where: short stacking energy: -639.874 Base-Backbone interact. energy: -2.126 local terms energy: -627.268166 where: bonds (distance) C4'-P energy: -105.739 bonds (distance) P-C4' energy: -120.234 flat angles C4'-P-C4' energy: -130.353 flat angles P-C4'-P energy: -94.388 tors. eta vs tors. theta energy: -176.555 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: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2137.557576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.557576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.962399 (E_RNA) where: Base-Base interactions energy: -1530.546 where: short stacking energy: -649.144 Base-Backbone interact. energy: -2.072 local terms energy: -608.343805 where: bonds (distance) C4'-P energy: -101.193 bonds (distance) P-C4' energy: -115.972 flat angles C4'-P-C4' energy: -129.480 flat angles P-C4'-P energy: -98.805 tors. eta vs tors. theta energy: -162.895 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2084.120594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.120594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.752192 (E_RNA) where: Base-Base interactions energy: -1515.833 where: short stacking energy: -610.757 Base-Backbone interact. energy: -1.774 local terms energy: -574.144698 where: bonds (distance) C4'-P energy: -91.946 bonds (distance) P-C4' energy: -107.769 flat angles C4'-P-C4' energy: -127.639 flat angles P-C4'-P energy: -80.772 tors. eta vs tors. theta energy: -166.019 Dist. restrs. and SS energy: 7.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2010.220115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.220115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.452921 (E_RNA) where: Base-Base interactions energy: -1447.061 where: short stacking energy: -602.456 Base-Backbone interact. energy: -1.269 local terms energy: -570.123488 where: bonds (distance) C4'-P energy: -102.077 bonds (distance) P-C4' energy: -97.657 flat angles C4'-P-C4' energy: -128.659 flat angles P-C4'-P energy: -87.122 tors. eta vs tors. theta energy: -154.608 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1896.097052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.097052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.886898 (E_RNA) where: Base-Base interactions energy: -1355.140 where: short stacking energy: -571.036 Base-Backbone interact. energy: -1.366 local terms energy: -553.380853 where: bonds (distance) C4'-P energy: -111.779 bonds (distance) P-C4' energy: -103.397 flat angles C4'-P-C4' energy: -108.537 flat angles P-C4'-P energy: -78.243 tors. eta vs tors. theta energy: -151.425 Dist. restrs. and SS energy: 13.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1874.430439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.430439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.986624 (E_RNA) where: Base-Base interactions energy: -1347.600 where: short stacking energy: -564.963 Base-Backbone interact. energy: -0.918 local terms energy: -528.468551 where: bonds (distance) C4'-P energy: -90.828 bonds (distance) P-C4' energy: -99.651 flat angles C4'-P-C4' energy: -111.866 flat angles P-C4'-P energy: -75.580 tors. eta vs tors. theta energy: -150.544 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1833.263347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.263347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.385950 (E_RNA) where: Base-Base interactions energy: -1327.687 where: short stacking energy: -517.808 Base-Backbone interact. energy: -0.351 local terms energy: -508.348004 where: bonds (distance) C4'-P energy: -98.037 bonds (distance) P-C4' energy: -97.466 flat angles C4'-P-C4' energy: -116.847 flat angles P-C4'-P energy: -62.525 tors. eta vs tors. theta energy: -133.473 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1689.917751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.917751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.746832 (E_RNA) where: Base-Base interactions energy: -1216.656 where: short stacking energy: -503.600 Base-Backbone interact. energy: 0.122 local terms energy: -480.213661 where: bonds (distance) C4'-P energy: -102.021 bonds (distance) P-C4' energy: -86.910 flat angles C4'-P-C4' energy: -103.963 flat angles P-C4'-P energy: -58.166 tors. eta vs tors. theta energy: -129.154 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1501.340323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.340323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.467625 (E_RNA) where: Base-Base interactions energy: -1064.954 where: short stacking energy: -434.811 Base-Backbone interact. energy: -1.785 local terms energy: -454.727961 where: bonds (distance) C4'-P energy: -99.952 bonds (distance) P-C4' energy: -94.868 flat angles C4'-P-C4' energy: -104.469 flat angles P-C4'-P energy: -62.006 tors. eta vs tors. theta energy: -93.433 Dist. restrs. and SS energy: 20.127 (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: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1564.949655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.949655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.215927 (E_RNA) where: Base-Base interactions energy: -1142.073 where: short stacking energy: -462.454 Base-Backbone interact. energy: 1.685 local terms energy: -430.828136 where: bonds (distance) C4'-P energy: -73.385 bonds (distance) P-C4' energy: -89.345 flat angles C4'-P-C4' energy: -104.801 flat angles P-C4'-P energy: -62.837 tors. eta vs tors. theta energy: -100.460 Dist. restrs. and SS energy: 6.266 (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: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2179.343234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.343234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.230637 (E_RNA) where: Base-Base interactions energy: -1559.570 where: short stacking energy: -637.097 Base-Backbone interact. energy: 1.537 local terms energy: -623.197379 where: bonds (distance) C4'-P energy: -116.287 bonds (distance) P-C4' energy: -113.148 flat angles C4'-P-C4' energy: -133.419 flat angles P-C4'-P energy: -91.940 tors. eta vs tors. theta energy: -168.403 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2151.328396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.328396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.909098 (E_RNA) where: Base-Base interactions energy: -1564.810 where: short stacking energy: -647.850 Base-Backbone interact. energy: -1.499 local terms energy: -588.599916 where: bonds (distance) C4'-P energy: -113.550 bonds (distance) P-C4' energy: -97.940 flat angles C4'-P-C4' energy: -121.705 flat angles P-C4'-P energy: -91.485 tors. eta vs tors. theta energy: -163.920 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2069.690151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.690151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.448674 (E_RNA) where: Base-Base interactions energy: -1499.778 where: short stacking energy: -594.878 Base-Backbone interact. energy: -1.450 local terms energy: -576.220840 where: bonds (distance) C4'-P energy: -99.434 bonds (distance) P-C4' energy: -110.213 flat angles C4'-P-C4' energy: -122.910 flat angles P-C4'-P energy: -88.195 tors. eta vs tors. theta energy: -155.469 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2003.910473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.910473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.275113 (E_RNA) where: Base-Base interactions energy: -1432.652 where: short stacking energy: -609.117 Base-Backbone interact. energy: -2.210 local terms energy: -575.412657 where: bonds (distance) C4'-P energy: -109.891 bonds (distance) P-C4' energy: -111.981 flat angles C4'-P-C4' energy: -123.969 flat angles P-C4'-P energy: -72.820 tors. eta vs tors. theta energy: -156.751 Dist. restrs. and SS energy: 6.365 (S_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: 265 Temperature: 1.100000 Total energy: -1909.352669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.352669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.259064 (E_RNA) where: Base-Base interactions energy: -1366.855 where: short stacking energy: -579.939 Base-Backbone interact. energy: 0.049 local terms energy: -553.453238 where: bonds (distance) C4'-P energy: -95.687 bonds (distance) P-C4' energy: -112.606 flat angles C4'-P-C4' energy: -112.611 flat angles P-C4'-P energy: -79.364 tors. eta vs tors. theta energy: -153.187 Dist. restrs. and SS energy: 10.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1890.424371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.424371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.338525 (E_RNA) where: Base-Base interactions energy: -1365.749 where: short stacking energy: -567.741 Base-Backbone interact. energy: -4.300 local terms energy: -522.289334 where: bonds (distance) C4'-P energy: -89.567 bonds (distance) P-C4' energy: -93.168 flat angles C4'-P-C4' energy: -120.050 flat angles P-C4'-P energy: -74.905 tors. eta vs tors. theta energy: -144.599 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1835.732745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.732745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.941578 (E_RNA) where: Base-Base interactions energy: -1338.101 where: short stacking energy: -545.090 Base-Backbone interact. energy: -3.264 local terms energy: -502.576480 where: bonds (distance) C4'-P energy: -99.309 bonds (distance) P-C4' energy: -98.206 flat angles C4'-P-C4' energy: -114.319 flat angles P-C4'-P energy: -58.533 tors. eta vs tors. theta energy: -132.209 Dist. restrs. and SS energy: 8.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1714.384294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.384294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.355460 (E_RNA) where: Base-Base interactions energy: -1209.593 where: short stacking energy: -518.104 Base-Backbone interact. energy: -1.758 local terms energy: -511.005035 where: bonds (distance) C4'-P energy: -88.486 bonds (distance) P-C4' energy: -87.737 flat angles C4'-P-C4' energy: -111.329 flat angles P-C4'-P energy: -77.369 tors. eta vs tors. theta energy: -146.083 Dist. restrs. and SS energy: 7.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1506.458382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.458382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.079330 (E_RNA) where: Base-Base interactions energy: -1078.106 where: short stacking energy: -447.345 Base-Backbone interact. energy: -1.419 local terms energy: -433.554856 where: bonds (distance) C4'-P energy: -96.197 bonds (distance) P-C4' energy: -82.381 flat angles C4'-P-C4' energy: -89.818 flat angles P-C4'-P energy: -73.385 tors. eta vs tors. theta energy: -91.773 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1556.495906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.495906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.155659 (E_RNA) where: Base-Base interactions energy: -1138.502 where: short stacking energy: -430.968 Base-Backbone interact. energy: -2.749 local terms energy: -426.905283 where: bonds (distance) C4'-P energy: -78.862 bonds (distance) P-C4' energy: -81.673 flat angles C4'-P-C4' energy: -87.795 flat angles P-C4'-P energy: -54.590 tors. eta vs tors. theta energy: -123.985 Dist. restrs. and SS energy: 11.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2179.903098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.903098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.152031 (E_RNA) where: Base-Base interactions energy: -1563.449 where: short stacking energy: -640.376 Base-Backbone interact. energy: -2.655 local terms energy: -615.048187 where: bonds (distance) C4'-P energy: -117.045 bonds (distance) P-C4' energy: -105.839 flat angles C4'-P-C4' energy: -131.064 flat angles P-C4'-P energy: -86.426 tors. eta vs tors. theta energy: -174.674 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: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2143.632651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.632651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.394775 (E_RNA) where: Base-Base interactions energy: -1536.546 where: short stacking energy: -628.936 Base-Backbone interact. energy: 0.022 local terms energy: -610.870959 where: bonds (distance) C4'-P energy: -118.587 bonds (distance) P-C4' energy: -105.182 flat angles C4'-P-C4' energy: -130.176 flat angles P-C4'-P energy: -84.008 tors. eta vs tors. theta energy: -172.919 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2037.860822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.860822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.013285 (E_RNA) where: Base-Base interactions energy: -1458.687 where: short stacking energy: -593.321 Base-Backbone interact. energy: -2.600 local terms energy: -584.726597 where: bonds (distance) C4'-P energy: -105.894 bonds (distance) P-C4' energy: -109.881 flat angles C4'-P-C4' energy: -119.486 flat angles P-C4'-P energy: -87.589 tors. eta vs tors. theta energy: -161.876 Dist. restrs. and SS energy: 8.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2013.117594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.117594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.559876 (E_RNA) where: Base-Base interactions energy: -1463.397 where: short stacking energy: -605.143 Base-Backbone interact. energy: -2.095 local terms energy: -550.067668 where: bonds (distance) C4'-P energy: -105.616 bonds (distance) P-C4' energy: -98.865 flat angles C4'-P-C4' energy: -113.205 flat angles P-C4'-P energy: -80.512 tors. eta vs tors. theta energy: -151.870 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1896.441518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.441518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.292545 (E_RNA) where: Base-Base interactions energy: -1370.781 where: short stacking energy: -574.657 Base-Backbone interact. energy: -2.512 local terms energy: -537.999580 where: bonds (distance) C4'-P energy: -78.914 bonds (distance) P-C4' energy: -106.390 flat angles C4'-P-C4' energy: -123.399 flat angles P-C4'-P energy: -72.924 tors. eta vs tors. theta energy: -156.373 Dist. restrs. and SS energy: 14.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1902.082656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.082656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.228376 (E_RNA) where: Base-Base interactions energy: -1398.646 where: short stacking energy: -550.605 Base-Backbone interact. energy: -0.769 local terms energy: -505.814095 where: bonds (distance) C4'-P energy: -95.569 bonds (distance) P-C4' energy: -92.712 flat angles C4'-P-C4' energy: -114.027 flat angles P-C4'-P energy: -65.085 tors. eta vs tors. theta energy: -138.422 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1852.815702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.815702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.559416 (E_RNA) where: Base-Base interactions energy: -1345.318 where: short stacking energy: -507.037 Base-Backbone interact. energy: -2.209 local terms energy: -509.032136 where: bonds (distance) C4'-P energy: -106.373 bonds (distance) P-C4' energy: -89.006 flat angles C4'-P-C4' energy: -109.837 flat angles P-C4'-P energy: -71.750 tors. eta vs tors. theta energy: -132.066 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1700.234284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.234284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.473331 (E_RNA) where: Base-Base interactions energy: -1230.735 where: short stacking energy: -494.750 Base-Backbone interact. energy: -1.971 local terms energy: -482.767821 where: bonds (distance) C4'-P energy: -101.185 bonds (distance) P-C4' energy: -91.373 flat angles C4'-P-C4' energy: -108.646 flat angles P-C4'-P energy: -49.206 tors. eta vs tors. theta energy: -132.357 Dist. restrs. and SS energy: 15.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1564.181389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.181389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.163545 (E_RNA) where: Base-Base interactions energy: -1132.545 where: short stacking energy: -456.453 Base-Backbone interact. energy: -2.432 local terms energy: -436.186879 where: bonds (distance) C4'-P energy: -92.138 bonds (distance) P-C4' energy: -64.658 flat angles C4'-P-C4' energy: -108.832 flat angles P-C4'-P energy: -61.870 tors. eta vs tors. theta energy: -108.690 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: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1556.092208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.092208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.080754 (E_RNA) where: Base-Base interactions energy: -1127.297 where: short stacking energy: -463.602 Base-Backbone interact. energy: -3.383 local terms energy: -434.400543 where: bonds (distance) C4'-P energy: -87.973 bonds (distance) P-C4' energy: -96.188 flat angles C4'-P-C4' energy: -96.473 flat angles P-C4'-P energy: -45.441 tors. eta vs tors. theta energy: -108.326 Dist. restrs. and SS energy: 8.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2183.543947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.543947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.872621 (E_RNA) where: Base-Base interactions energy: -1581.114 where: short stacking energy: -629.141 Base-Backbone interact. energy: -2.717 local terms energy: -601.041991 where: bonds (distance) C4'-P energy: -99.229 bonds (distance) P-C4' energy: -111.615 flat angles C4'-P-C4' energy: -133.062 flat angles P-C4'-P energy: -84.276 tors. eta vs tors. theta energy: -172.859 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: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2156.736671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.736671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.018544 (E_RNA) where: Base-Base interactions energy: -1545.542 where: short stacking energy: -661.028 Base-Backbone interact. energy: -2.888 local terms energy: -610.588614 where: bonds (distance) C4'-P energy: -115.457 bonds (distance) P-C4' energy: -118.477 flat angles C4'-P-C4' energy: -119.623 flat angles P-C4'-P energy: -86.174 tors. eta vs tors. theta energy: -170.857 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2089.749282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.749282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.074646 (E_RNA) where: Base-Base interactions energy: -1519.142 where: short stacking energy: -605.966 Base-Backbone interact. energy: -1.776 local terms energy: -575.156242 where: bonds (distance) C4'-P energy: -90.939 bonds (distance) P-C4' energy: -112.450 flat angles C4'-P-C4' energy: -117.143 flat angles P-C4'-P energy: -86.826 tors. eta vs tors. theta energy: -167.799 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2019.337837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.337837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.514673 (E_RNA) where: Base-Base interactions energy: -1483.525 where: short stacking energy: -609.117 Base-Backbone interact. energy: -1.005 local terms energy: -537.984142 where: bonds (distance) C4'-P energy: -77.623 bonds (distance) P-C4' energy: -104.327 flat angles C4'-P-C4' energy: -122.773 flat angles P-C4'-P energy: -74.439 tors. eta vs tors. theta energy: -158.821 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: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1865.722903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.722903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.201709 (E_RNA) where: Base-Base interactions energy: -1339.708 where: short stacking energy: -544.689 Base-Backbone interact. energy: -3.566 local terms energy: -533.928030 where: bonds (distance) C4'-P energy: -104.773 bonds (distance) P-C4' energy: -93.350 flat angles C4'-P-C4' energy: -115.006 flat angles P-C4'-P energy: -72.964 tors. eta vs tors. theta energy: -147.836 Dist. restrs. and SS energy: 11.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1847.507353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.507353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.724040 (E_RNA) where: Base-Base interactions energy: -1333.685 where: short stacking energy: -564.009 Base-Backbone interact. energy: -1.344 local terms energy: -515.694940 where: bonds (distance) C4'-P energy: -92.597 bonds (distance) P-C4' energy: -90.782 flat angles C4'-P-C4' energy: -107.681 flat angles P-C4'-P energy: -75.613 tors. eta vs tors. theta energy: -149.021 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: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1790.195743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.195743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.861965 (E_RNA) where: Base-Base interactions energy: -1299.146 where: short stacking energy: -515.973 Base-Backbone interact. energy: -2.505 local terms energy: -491.210000 where: bonds (distance) C4'-P energy: -87.139 bonds (distance) P-C4' energy: -96.245 flat angles C4'-P-C4' energy: -98.516 flat angles P-C4'-P energy: -85.480 tors. eta vs tors. theta energy: -123.830 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: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1690.017802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.017802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.218179 (E_RNA) where: Base-Base interactions energy: -1232.727 where: short stacking energy: -518.741 Base-Backbone interact. energy: 1.577 local terms energy: -470.068601 where: bonds (distance) C4'-P energy: -71.549 bonds (distance) P-C4' energy: -82.825 flat angles C4'-P-C4' energy: -108.155 flat angles P-C4'-P energy: -71.280 tors. eta vs tors. theta energy: -136.260 Dist. restrs. and SS energy: 11.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1559.889976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.889976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.427218 (E_RNA) where: Base-Base interactions energy: -1126.368 where: short stacking energy: -482.158 Base-Backbone interact. energy: -2.055 local terms energy: -445.004467 where: bonds (distance) C4'-P energy: -68.879 bonds (distance) P-C4' energy: -94.310 flat angles C4'-P-C4' energy: -101.744 flat angles P-C4'-P energy: -65.697 tors. eta vs tors. theta energy: -114.375 Dist. restrs. and SS energy: 13.537 (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: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1562.611807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.611807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.082582 (E_RNA) where: Base-Base interactions energy: -1115.810 where: short stacking energy: -453.191 Base-Backbone interact. energy: -4.123 local terms energy: -460.148875 where: bonds (distance) C4'-P energy: -88.192 bonds (distance) P-C4' energy: -78.619 flat angles C4'-P-C4' energy: -101.653 flat angles P-C4'-P energy: -67.239 tors. eta vs tors. theta energy: -124.446 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: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2196.005168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.005168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.246259 (E_RNA) where: Base-Base interactions energy: -1594.387 where: short stacking energy: -646.860 Base-Backbone interact. energy: -0.662 local terms energy: -603.197987 where: bonds (distance) C4'-P energy: -112.457 bonds (distance) P-C4' energy: -114.460 flat angles C4'-P-C4' energy: -130.764 flat angles P-C4'-P energy: -81.634 tors. eta vs tors. theta energy: -163.883 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2157.696787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.696787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.504780 (E_RNA) where: Base-Base interactions energy: -1558.608 where: short stacking energy: -650.325 Base-Backbone interact. energy: -1.716 local terms energy: -600.180601 where: bonds (distance) C4'-P energy: -111.855 bonds (distance) P-C4' energy: -104.017 flat angles C4'-P-C4' energy: -117.219 flat angles P-C4'-P energy: -89.469 tors. eta vs tors. theta energy: -177.621 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2081.037080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.037080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.499757 (E_RNA) where: Base-Base interactions energy: -1509.075 where: short stacking energy: -608.757 Base-Backbone interact. energy: -2.478 local terms energy: -580.946581 where: bonds (distance) C4'-P energy: -115.138 bonds (distance) P-C4' energy: -108.497 flat angles C4'-P-C4' energy: -120.910 flat angles P-C4'-P energy: -75.719 tors. eta vs tors. theta energy: -160.683 Dist. restrs. and SS energy: 11.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2032.792295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.792295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.306935 (E_RNA) where: Base-Base interactions energy: -1489.348 where: short stacking energy: -637.254 Base-Backbone interact. energy: 0.150 local terms energy: -547.108648 where: bonds (distance) C4'-P energy: -98.423 bonds (distance) P-C4' energy: -85.314 flat angles C4'-P-C4' energy: -127.063 flat angles P-C4'-P energy: -75.318 tors. eta vs tors. theta energy: -160.990 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1931.391819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.391819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.886736 (E_RNA) where: Base-Base interactions energy: -1403.892 where: short stacking energy: -576.219 Base-Backbone interact. energy: -2.071 local terms energy: -529.924160 where: bonds (distance) C4'-P energy: -94.074 bonds (distance) P-C4' energy: -93.880 flat angles C4'-P-C4' energy: -114.007 flat angles P-C4'-P energy: -80.078 tors. eta vs tors. theta energy: -147.885 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1872.087420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.087420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.880811 (E_RNA) where: Base-Base interactions energy: -1345.895 where: short stacking energy: -558.760 Base-Backbone interact. energy: -1.334 local terms energy: -536.651880 where: bonds (distance) C4'-P energy: -94.865 bonds (distance) P-C4' energy: -101.102 flat angles C4'-P-C4' energy: -102.276 flat angles P-C4'-P energy: -77.398 tors. eta vs tors. theta energy: -161.011 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: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1810.588803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.588803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.047105 (E_RNA) where: Base-Base interactions energy: -1312.457 where: short stacking energy: -526.150 Base-Backbone interact. energy: 2.986 local terms energy: -504.576741 where: bonds (distance) C4'-P energy: -94.448 bonds (distance) P-C4' energy: -104.175 flat angles C4'-P-C4' energy: -120.843 flat angles P-C4'-P energy: -63.428 tors. eta vs tors. theta energy: -121.682 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1673.477295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.477295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.602808 (E_RNA) where: Base-Base interactions energy: -1194.249 where: short stacking energy: -491.164 Base-Backbone interact. energy: -1.496 local terms energy: -485.857544 where: bonds (distance) C4'-P energy: -94.716 bonds (distance) P-C4' energy: -94.050 flat angles C4'-P-C4' energy: -106.923 flat angles P-C4'-P energy: -56.213 tors. eta vs tors. theta energy: -133.957 Dist. restrs. and SS energy: 8.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1566.447426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.447426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.798807 (E_RNA) where: Base-Base interactions energy: -1133.280 where: short stacking energy: -445.325 Base-Backbone interact. energy: -2.157 local terms energy: -439.362465 where: bonds (distance) C4'-P energy: -85.569 bonds (distance) P-C4' energy: -92.621 flat angles C4'-P-C4' energy: -95.604 flat angles P-C4'-P energy: -56.071 tors. eta vs tors. theta energy: -109.498 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1508.377490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.377490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.198628 (E_RNA) where: Base-Base interactions energy: -1050.029 where: short stacking energy: -429.225 Base-Backbone interact. energy: 2.498 local terms energy: -469.668008 where: bonds (distance) C4'-P energy: -86.724 bonds (distance) P-C4' energy: -102.310 flat angles C4'-P-C4' energy: -104.664 flat angles P-C4'-P energy: -68.084 tors. eta vs tors. theta energy: -107.886 Dist. restrs. and SS energy: 8.821 (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: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2146.021943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.021943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.223346 (E_RNA) where: Base-Base interactions energy: -1543.423 where: short stacking energy: -621.622 Base-Backbone interact. energy: -3.542 local terms energy: -602.258201 where: bonds (distance) C4'-P energy: -111.401 bonds (distance) P-C4' energy: -105.339 flat angles C4'-P-C4' energy: -127.973 flat angles P-C4'-P energy: -87.900 tors. eta vs tors. theta energy: -169.645 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2156.649970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.649970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.273098 (E_RNA) where: Base-Base interactions energy: -1580.070 where: short stacking energy: -645.147 Base-Backbone interact. energy: -3.609 local terms energy: -575.594178 where: bonds (distance) C4'-P energy: -95.837 bonds (distance) P-C4' energy: -114.324 flat angles C4'-P-C4' energy: -119.876 flat angles P-C4'-P energy: -80.355 tors. eta vs tors. theta energy: -165.202 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2103.723614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.723614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.191101 (E_RNA) where: Base-Base interactions energy: -1509.674 where: short stacking energy: -613.919 Base-Backbone interact. energy: -0.846 local terms energy: -600.671425 where: bonds (distance) C4'-P energy: -112.506 bonds (distance) P-C4' energy: -113.799 flat angles C4'-P-C4' energy: -122.449 flat angles P-C4'-P energy: -87.045 tors. eta vs tors. theta energy: -164.872 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2008.705290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.705290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.536270 (E_RNA) where: Base-Base interactions energy: -1442.506 where: short stacking energy: -603.263 Base-Backbone interact. energy: -0.903 local terms energy: -569.127286 where: bonds (distance) C4'-P energy: -107.026 bonds (distance) P-C4' energy: -95.799 flat angles C4'-P-C4' energy: -117.021 flat angles P-C4'-P energy: -84.203 tors. eta vs tors. theta energy: -165.078 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1944.831163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.831163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.297860 (E_RNA) where: Base-Base interactions energy: -1388.410 where: short stacking energy: -570.637 Base-Backbone interact. energy: -3.619 local terms energy: -556.269062 where: bonds (distance) C4'-P energy: -102.876 bonds (distance) P-C4' energy: -98.996 flat angles C4'-P-C4' energy: -122.657 flat angles P-C4'-P energy: -74.911 tors. eta vs tors. theta energy: -156.830 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1856.237788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.237788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.249726 (E_RNA) where: Base-Base interactions energy: -1334.437 where: short stacking energy: -562.805 Base-Backbone interact. energy: 1.578 local terms energy: -530.390424 where: bonds (distance) C4'-P energy: -97.962 bonds (distance) P-C4' energy: -99.166 flat angles C4'-P-C4' energy: -102.234 flat angles P-C4'-P energy: -75.518 tors. eta vs tors. theta energy: -155.511 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: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1833.696406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.696406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.661122 (E_RNA) where: Base-Base interactions energy: -1349.150 where: short stacking energy: -538.382 Base-Backbone interact. energy: -3.406 local terms energy: -486.105525 where: bonds (distance) C4'-P energy: -92.125 bonds (distance) P-C4' energy: -92.939 flat angles C4'-P-C4' energy: -93.624 flat angles P-C4'-P energy: -77.643 tors. eta vs tors. theta energy: -129.775 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1679.015279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.015279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.700421 (E_RNA) where: Base-Base interactions energy: -1209.927 where: short stacking energy: -500.636 Base-Backbone interact. energy: -0.166 local terms energy: -473.607524 where: bonds (distance) C4'-P energy: -84.796 bonds (distance) P-C4' energy: -86.768 flat angles C4'-P-C4' energy: -108.371 flat angles P-C4'-P energy: -66.271 tors. eta vs tors. theta energy: -127.402 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1616.212017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.212017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.271921 (E_RNA) where: Base-Base interactions energy: -1164.221 where: short stacking energy: -463.180 Base-Backbone interact. energy: -1.433 local terms energy: -461.617444 where: bonds (distance) C4'-P energy: -88.410 bonds (distance) P-C4' energy: -93.566 flat angles C4'-P-C4' energy: -93.579 flat angles P-C4'-P energy: -72.054 tors. eta vs tors. theta energy: -114.008 Dist. restrs. and SS energy: 11.060 (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: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1444.026575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.026575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.722990 (E_RNA) where: Base-Base interactions energy: -1020.793 where: short stacking energy: -445.288 Base-Backbone interact. energy: -0.637 local terms energy: -438.292473 where: bonds (distance) C4'-P energy: -89.494 bonds (distance) P-C4' energy: -84.516 flat angles C4'-P-C4' energy: -103.966 flat angles P-C4'-P energy: -52.183 tors. eta vs tors. theta energy: -108.133 Dist. restrs. and SS energy: 15.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2152.219049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.219049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.917981 (E_RNA) where: Base-Base interactions energy: -1534.386 where: short stacking energy: -645.140 Base-Backbone interact. energy: -2.623 local terms energy: -616.909290 where: bonds (distance) C4'-P energy: -107.284 bonds (distance) P-C4' energy: -125.332 flat angles C4'-P-C4' energy: -122.809 flat angles P-C4'-P energy: -84.543 tors. eta vs tors. theta energy: -176.942 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: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2163.339112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.339112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.918093 (E_RNA) where: Base-Base interactions energy: -1563.702 where: short stacking energy: -643.430 Base-Backbone interact. energy: -2.512 local terms energy: -599.704896 where: bonds (distance) C4'-P energy: -102.678 bonds (distance) P-C4' energy: -106.679 flat angles C4'-P-C4' energy: -129.951 flat angles P-C4'-P energy: -82.947 tors. eta vs tors. theta energy: -177.450 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2085.708208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.708208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.839090 (E_RNA) where: Base-Base interactions energy: -1519.859 where: short stacking energy: -623.258 Base-Backbone interact. energy: 0.640 local terms energy: -575.620412 where: bonds (distance) C4'-P energy: -99.144 bonds (distance) P-C4' energy: -101.393 flat angles C4'-P-C4' energy: -113.456 flat angles P-C4'-P energy: -92.441 tors. eta vs tors. theta energy: -169.185 Dist. restrs. and SS energy: 9.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1994.839827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.839827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.541596 (E_RNA) where: Base-Base interactions energy: -1421.790 where: short stacking energy: -599.448 Base-Backbone interact. energy: -2.772 local terms energy: -573.979146 where: bonds (distance) C4'-P energy: -114.648 bonds (distance) P-C4' energy: -106.376 flat angles C4'-P-C4' energy: -124.497 flat angles P-C4'-P energy: -71.490 tors. eta vs tors. theta energy: -156.968 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1957.092115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.092115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.299604 (E_RNA) where: Base-Base interactions energy: -1401.692 where: short stacking energy: -565.121 Base-Backbone interact. energy: -2.301 local terms energy: -556.306981 where: bonds (distance) C4'-P energy: -103.742 bonds (distance) P-C4' energy: -101.295 flat angles C4'-P-C4' energy: -127.898 flat angles P-C4'-P energy: -67.462 tors. eta vs tors. theta energy: -155.909 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1815.235024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.235024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.897459 (E_RNA) where: Base-Base interactions energy: -1325.724 where: short stacking energy: -573.015 Base-Backbone interact. energy: 5.047 local terms energy: -504.220266 where: bonds (distance) C4'-P energy: -84.148 bonds (distance) P-C4' energy: -87.557 flat angles C4'-P-C4' energy: -111.106 flat angles P-C4'-P energy: -70.756 tors. eta vs tors. theta energy: -150.654 Dist. restrs. and SS energy: 9.662 (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: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1762.659250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.659250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.874685 (E_RNA) where: Base-Base interactions energy: -1265.872 where: short stacking energy: -500.469 Base-Backbone interact. energy: -3.649 local terms energy: -500.354001 where: bonds (distance) C4'-P energy: -93.778 bonds (distance) P-C4' energy: -96.924 flat angles C4'-P-C4' energy: -105.739 flat angles P-C4'-P energy: -82.775 tors. eta vs tors. theta energy: -121.138 Dist. restrs. and SS energy: 7.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1633.660232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.660232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.032443 (E_RNA) where: Base-Base interactions energy: -1172.746 where: short stacking energy: -477.741 Base-Backbone interact. energy: -1.222 local terms energy: -469.064329 where: bonds (distance) C4'-P energy: -82.671 bonds (distance) P-C4' energy: -93.358 flat angles C4'-P-C4' energy: -104.007 flat angles P-C4'-P energy: -67.356 tors. eta vs tors. theta energy: -121.672 Dist. restrs. and SS energy: 9.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1599.725892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.725892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.102149 (E_RNA) where: Base-Base interactions energy: -1163.879 where: short stacking energy: -490.254 Base-Backbone interact. energy: 1.639 local terms energy: -450.862099 where: bonds (distance) C4'-P energy: -76.230 bonds (distance) P-C4' energy: -82.275 flat angles C4'-P-C4' energy: -105.412 flat angles P-C4'-P energy: -73.386 tors. eta vs tors. theta energy: -113.561 Dist. restrs. and SS energy: 13.376 (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: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1449.218995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.218995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.875773 (E_RNA) where: Base-Base interactions energy: -1039.638 where: short stacking energy: -428.841 Base-Backbone interact. energy: 2.080 local terms energy: -423.318150 where: bonds (distance) C4'-P energy: -73.484 bonds (distance) P-C4' energy: -74.301 flat angles C4'-P-C4' energy: -99.833 flat angles P-C4'-P energy: -71.924 tors. eta vs tors. theta energy: -103.777 Dist. restrs. and SS energy: 11.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2163.629377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.629377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.896008 (E_RNA) where: Base-Base interactions energy: -1555.273 where: short stacking energy: -640.562 Base-Backbone interact. energy: -2.074 local terms energy: -609.549664 where: bonds (distance) C4'-P energy: -110.884 bonds (distance) P-C4' energy: -118.336 flat angles C4'-P-C4' energy: -124.539 flat angles P-C4'-P energy: -87.088 tors. eta vs tors. theta energy: -168.703 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2122.258978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.258978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.174196 (E_RNA) where: Base-Base interactions energy: -1526.482 where: short stacking energy: -623.327 Base-Backbone interact. energy: -5.295 local terms energy: -601.396996 where: bonds (distance) C4'-P energy: -98.595 bonds (distance) P-C4' energy: -117.457 flat angles C4'-P-C4' energy: -131.374 flat angles P-C4'-P energy: -83.731 tors. eta vs tors. theta energy: -170.240 Dist. restrs. and SS energy: 10.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2103.923126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.923126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.975021 (E_RNA) where: Base-Base interactions energy: -1518.929 where: short stacking energy: -640.611 Base-Backbone interact. energy: -2.199 local terms energy: -584.846354 where: bonds (distance) C4'-P energy: -108.835 bonds (distance) P-C4' energy: -99.511 flat angles C4'-P-C4' energy: -110.417 flat angles P-C4'-P energy: -88.109 tors. eta vs tors. theta energy: -177.974 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2004.376281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.376281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.489326 (E_RNA) where: Base-Base interactions energy: -1441.823 where: short stacking energy: -600.029 Base-Backbone interact. energy: -2.595 local terms energy: -562.071580 where: bonds (distance) C4'-P energy: -101.687 bonds (distance) P-C4' energy: -100.417 flat angles C4'-P-C4' energy: -120.574 flat angles P-C4'-P energy: -83.624 tors. eta vs tors. theta energy: -155.769 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1928.678963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.678963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.675685 (E_RNA) where: Base-Base interactions energy: -1411.866 where: short stacking energy: -591.940 Base-Backbone interact. energy: -2.409 local terms energy: -518.400825 where: bonds (distance) C4'-P energy: -86.483 bonds (distance) P-C4' energy: -92.913 flat angles C4'-P-C4' energy: -121.821 flat angles P-C4'-P energy: -71.091 tors. eta vs tors. theta energy: -146.093 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: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1782.700132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.700132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.407400 (E_RNA) where: Base-Base interactions energy: -1272.873 where: short stacking energy: -564.902 Base-Backbone interact. energy: 1.417 local terms energy: -520.951711 where: bonds (distance) C4'-P energy: -90.089 bonds (distance) P-C4' energy: -88.348 flat angles C4'-P-C4' energy: -107.533 flat angles P-C4'-P energy: -80.056 tors. eta vs tors. theta energy: -154.926 Dist. restrs. and SS energy: 9.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1803.079882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.079882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.327752 (E_RNA) where: Base-Base interactions energy: -1335.179 where: short stacking energy: -532.529 Base-Backbone interact. energy: -2.351 local terms energy: -470.797728 where: bonds (distance) C4'-P energy: -91.014 bonds (distance) P-C4' energy: -74.769 flat angles C4'-P-C4' energy: -96.444 flat angles P-C4'-P energy: -73.009 tors. eta vs tors. theta energy: -135.562 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1611.457034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.457034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.073467 (E_RNA) where: Base-Base interactions energy: -1180.392 where: short stacking energy: -474.327 Base-Backbone interact. energy: 6.585 local terms energy: -444.267301 where: bonds (distance) C4'-P energy: -72.988 bonds (distance) P-C4' energy: -106.891 flat angles C4'-P-C4' energy: -102.807 flat angles P-C4'-P energy: -53.388 tors. eta vs tors. theta energy: -108.193 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1666.734024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.734024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.637870 (E_RNA) where: Base-Base interactions energy: -1216.777 where: short stacking energy: -514.465 Base-Backbone interact. energy: -1.695 local terms energy: -456.165943 where: bonds (distance) C4'-P energy: -69.656 bonds (distance) P-C4' energy: -83.189 flat angles C4'-P-C4' energy: -118.141 flat angles P-C4'-P energy: -65.197 tors. eta vs tors. theta energy: -119.983 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1477.544298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.544298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.671468 (E_RNA) where: Base-Base interactions energy: -1059.479 where: short stacking energy: -447.162 Base-Backbone interact. energy: -2.541 local terms energy: -422.651574 where: bonds (distance) C4'-P energy: -77.941 bonds (distance) P-C4' energy: -84.375 flat angles C4'-P-C4' energy: -113.003 flat angles P-C4'-P energy: -52.663 tors. eta vs tors. theta energy: -94.669 Dist. restrs. and SS energy: 7.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2182.854134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.854134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.422658 (E_RNA) where: Base-Base interactions energy: -1576.992 where: short stacking energy: -646.886 Base-Backbone interact. energy: -3.134 local terms energy: -605.296806 where: bonds (distance) C4'-P energy: -107.755 bonds (distance) P-C4' energy: -113.379 flat angles C4'-P-C4' energy: -126.740 flat angles P-C4'-P energy: -89.836 tors. eta vs tors. theta energy: -167.587 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: 272 Temperature: 0.950000 Total energy: -2103.909629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.909629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.548563 (E_RNA) where: Base-Base interactions energy: -1518.197 where: short stacking energy: -639.605 Base-Backbone interact. energy: -1.224 local terms energy: -590.127644 where: bonds (distance) C4'-P energy: -103.971 bonds (distance) P-C4' energy: -105.458 flat angles C4'-P-C4' energy: -127.077 flat angles P-C4'-P energy: -87.756 tors. eta vs tors. theta energy: -165.866 Dist. restrs. and SS energy: 5.639 (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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2113.726454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.726454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.812374 (E_RNA) where: Base-Base interactions energy: -1516.364 where: short stacking energy: -625.816 Base-Backbone interact. energy: -1.893 local terms energy: -599.555499 where: bonds (distance) C4'-P energy: -115.755 bonds (distance) P-C4' energy: -103.177 flat angles C4'-P-C4' energy: -128.255 flat angles P-C4'-P energy: -77.793 tors. eta vs tors. theta energy: -174.575 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2033.736631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.736631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.057093 (E_RNA) where: Base-Base interactions energy: -1469.672 where: short stacking energy: -612.406 Base-Backbone interact. energy: -4.222 local terms energy: -564.163417 where: bonds (distance) C4'-P energy: -100.545 bonds (distance) P-C4' energy: -103.496 flat angles C4'-P-C4' energy: -121.798 flat angles P-C4'-P energy: -80.278 tors. eta vs tors. theta energy: -158.046 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1960.833472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.833472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.798561 (E_RNA) where: Base-Base interactions energy: -1429.555 where: short stacking energy: -601.207 Base-Backbone interact. energy: -0.367 local terms energy: -534.876318 where: bonds (distance) C4'-P energy: -93.976 bonds (distance) P-C4' energy: -96.028 flat angles C4'-P-C4' energy: -121.045 flat angles P-C4'-P energy: -58.158 tors. eta vs tors. theta energy: -165.669 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1778.466896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.466896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.633788 (E_RNA) where: Base-Base interactions energy: -1271.216 where: short stacking energy: -540.171 Base-Backbone interact. energy: -0.176 local terms energy: -521.242394 where: bonds (distance) C4'-P energy: -103.526 bonds (distance) P-C4' energy: -87.274 flat angles C4'-P-C4' energy: -106.214 flat angles P-C4'-P energy: -68.971 tors. eta vs tors. theta energy: -155.256 Dist. restrs. and SS energy: 14.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1830.758395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.758395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.405641 (E_RNA) where: Base-Base interactions energy: -1355.295 where: short stacking energy: -525.851 Base-Backbone interact. energy: -0.069 local terms energy: -481.041219 where: bonds (distance) C4'-P energy: -95.164 bonds (distance) P-C4' energy: -97.501 flat angles C4'-P-C4' energy: -106.178 flat angles P-C4'-P energy: -57.088 tors. eta vs tors. theta energy: -125.110 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1668.639929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.639929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.345885 (E_RNA) where: Base-Base interactions energy: -1183.331 where: short stacking energy: -478.423 Base-Backbone interact. energy: -2.921 local terms energy: -488.093990 where: bonds (distance) C4'-P energy: -98.402 bonds (distance) P-C4' energy: -94.472 flat angles C4'-P-C4' energy: -109.322 flat angles P-C4'-P energy: -71.225 tors. eta vs tors. theta energy: -114.673 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1647.271472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.271472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.991107 (E_RNA) where: Base-Base interactions energy: -1200.135 where: short stacking energy: -477.089 Base-Backbone interact. energy: -0.975 local terms energy: -450.880551 where: bonds (distance) C4'-P energy: -88.420 bonds (distance) P-C4' energy: -90.990 flat angles C4'-P-C4' energy: -78.273 flat angles P-C4'-P energy: -68.325 tors. eta vs tors. theta energy: -124.873 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1500.613686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.613686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.042127 (E_RNA) where: Base-Base interactions energy: -1097.763 where: short stacking energy: -432.355 Base-Backbone interact. energy: 4.623 local terms energy: -420.902332 where: bonds (distance) C4'-P energy: -91.517 bonds (distance) P-C4' energy: -80.606 flat angles C4'-P-C4' energy: -94.977 flat angles P-C4'-P energy: -63.257 tors. eta vs tors. theta energy: -90.546 Dist. restrs. and SS energy: 13.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2186.337118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.337118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.044642 (E_RNA) where: Base-Base interactions energy: -1578.469 where: short stacking energy: -662.140 Base-Backbone interact. energy: -0.100 local terms energy: -610.475260 where: bonds (distance) C4'-P energy: -109.831 bonds (distance) P-C4' energy: -107.516 flat angles C4'-P-C4' energy: -128.106 flat angles P-C4'-P energy: -77.894 tors. eta vs tors. theta energy: -187.128 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2111.132445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.132445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.623615 (E_RNA) where: Base-Base interactions energy: -1511.414 where: short stacking energy: -620.748 Base-Backbone interact. energy: -3.931 local terms energy: -599.279321 where: bonds (distance) C4'-P energy: -104.300 bonds (distance) P-C4' energy: -113.153 flat angles C4'-P-C4' energy: -125.073 flat angles P-C4'-P energy: -88.779 tors. eta vs tors. theta energy: -167.975 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: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2061.577596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.577596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.637414 (E_RNA) where: Base-Base interactions energy: -1498.540 where: short stacking energy: -600.649 Base-Backbone interact. energy: -3.236 local terms energy: -565.862039 where: bonds (distance) C4'-P energy: -94.179 bonds (distance) P-C4' energy: -110.279 flat angles C4'-P-C4' energy: -122.350 flat angles P-C4'-P energy: -76.134 tors. eta vs tors. theta energy: -162.919 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: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2030.158498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.158498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.401361 (E_RNA) where: Base-Base interactions energy: -1475.845 where: short stacking energy: -607.692 Base-Backbone interact. energy: 0.265 local terms energy: -562.821332 where: bonds (distance) C4'-P energy: -97.572 bonds (distance) P-C4' energy: -107.152 flat angles C4'-P-C4' energy: -114.154 flat angles P-C4'-P energy: -81.521 tors. eta vs tors. theta energy: -162.422 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1957.434551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.434551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.298490 (E_RNA) where: Base-Base interactions energy: -1396.005 where: short stacking energy: -583.178 Base-Backbone interact. energy: 0.308 local terms energy: -567.601005 where: bonds (distance) C4'-P energy: -93.804 bonds (distance) P-C4' energy: -116.135 flat angles C4'-P-C4' energy: -123.852 flat angles P-C4'-P energy: -74.491 tors. eta vs tors. theta energy: -159.319 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1882.445557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.445557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.550828 (E_RNA) where: Base-Base interactions energy: -1401.531 where: short stacking energy: -535.717 Base-Backbone interact. energy: 2.000 local terms energy: -487.019328 where: bonds (distance) C4'-P energy: -79.840 bonds (distance) P-C4' energy: -106.849 flat angles C4'-P-C4' energy: -99.957 flat angles P-C4'-P energy: -74.967 tors. eta vs tors. theta energy: -125.407 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1743.755434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.755434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.636712 (E_RNA) where: Base-Base interactions energy: -1224.378 where: short stacking energy: -496.393 Base-Backbone interact. energy: -0.779 local terms energy: -526.479501 where: bonds (distance) C4'-P energy: -98.919 bonds (distance) P-C4' energy: -109.990 flat angles C4'-P-C4' energy: -107.215 flat angles P-C4'-P energy: -79.303 tors. eta vs tors. theta energy: -131.052 Dist. restrs. and SS energy: 7.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1650.599081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.599081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.191220 (E_RNA) where: Base-Base interactions energy: -1184.055 where: short stacking energy: -493.110 Base-Backbone interact. energy: -1.995 local terms energy: -473.141198 where: bonds (distance) C4'-P energy: -86.608 bonds (distance) P-C4' energy: -86.078 flat angles C4'-P-C4' energy: -98.701 flat angles P-C4'-P energy: -84.316 tors. eta vs tors. theta energy: -117.438 Dist. restrs. and SS energy: 8.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1616.404573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.404573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.894895 (E_RNA) where: Base-Base interactions energy: -1145.329 where: short stacking energy: -464.495 Base-Backbone interact. energy: -1.439 local terms energy: -474.127083 where: bonds (distance) C4'-P energy: -90.880 bonds (distance) P-C4' energy: -92.607 flat angles C4'-P-C4' energy: -99.111 flat angles P-C4'-P energy: -74.016 tors. eta vs tors. theta energy: -117.512 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1505.622970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.622970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.098448 (E_RNA) where: Base-Base interactions energy: -1074.881 where: short stacking energy: -449.177 Base-Backbone interact. energy: -1.923 local terms energy: -436.294284 where: bonds (distance) C4'-P energy: -72.167 bonds (distance) P-C4' energy: -75.907 flat angles C4'-P-C4' energy: -94.466 flat angles P-C4'-P energy: -82.426 tors. eta vs tors. theta energy: -111.327 Dist. restrs. and SS energy: 7.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2201.716883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.716883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.430220 (E_RNA) where: Base-Base interactions energy: -1576.088 where: short stacking energy: -648.399 Base-Backbone interact. energy: -2.506 local terms energy: -625.836571 where: bonds (distance) C4'-P energy: -113.427 bonds (distance) P-C4' energy: -121.705 flat angles C4'-P-C4' energy: -123.859 flat angles P-C4'-P energy: -89.307 tors. eta vs tors. theta energy: -177.539 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2109.065238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.065238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.717409 (E_RNA) where: Base-Base interactions energy: -1511.907 where: short stacking energy: -627.857 Base-Backbone interact. energy: 4.989 local terms energy: -603.799814 where: bonds (distance) C4'-P energy: -112.624 bonds (distance) P-C4' energy: -109.177 flat angles C4'-P-C4' energy: -125.892 flat angles P-C4'-P energy: -87.803 tors. eta vs tors. theta energy: -168.305 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2089.650925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.650925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.226904 (E_RNA) where: Base-Base interactions energy: -1499.492 where: short stacking energy: -603.486 Base-Backbone interact. energy: -2.447 local terms energy: -596.287313 where: bonds (distance) C4'-P energy: -103.864 bonds (distance) P-C4' energy: -104.387 flat angles C4'-P-C4' energy: -135.882 flat angles P-C4'-P energy: -81.119 tors. eta vs tors. theta energy: -171.036 Dist. restrs. and SS energy: 8.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2017.664735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.664735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.815164 (E_RNA) where: Base-Base interactions energy: -1437.155 where: short stacking energy: -583.956 Base-Backbone interact. energy: -4.909 local terms energy: -583.751540 where: bonds (distance) C4'-P energy: -100.753 bonds (distance) P-C4' energy: -107.987 flat angles C4'-P-C4' energy: -127.904 flat angles P-C4'-P energy: -79.539 tors. eta vs tors. theta energy: -167.569 Dist. restrs. and SS energy: 8.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1996.294438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.294438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.479943 (E_RNA) where: Base-Base interactions energy: -1444.083 where: short stacking energy: -578.679 Base-Backbone interact. energy: -1.057 local terms energy: -553.340354 where: bonds (distance) C4'-P energy: -105.745 bonds (distance) P-C4' energy: -97.696 flat angles C4'-P-C4' energy: -120.485 flat angles P-C4'-P energy: -76.529 tors. eta vs tors. theta energy: -152.886 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1868.624287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.624287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.304375 (E_RNA) where: Base-Base interactions energy: -1365.406 where: short stacking energy: -531.846 Base-Backbone interact. energy: 2.568 local terms energy: -510.465994 where: bonds (distance) C4'-P energy: -101.424 bonds (distance) P-C4' energy: -103.146 flat angles C4'-P-C4' energy: -118.623 flat angles P-C4'-P energy: -62.328 tors. eta vs tors. theta energy: -124.945 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: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1743.647062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.647062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.827780 (E_RNA) where: Base-Base interactions energy: -1269.558 where: short stacking energy: -529.619 Base-Backbone interact. energy: -1.928 local terms energy: -481.341724 where: bonds (distance) C4'-P energy: -91.707 bonds (distance) P-C4' energy: -92.360 flat angles C4'-P-C4' energy: -109.692 flat angles P-C4'-P energy: -49.346 tors. eta vs tors. theta energy: -138.237 Dist. restrs. and SS energy: 9.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1644.582026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.582026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.813584 (E_RNA) where: Base-Base interactions energy: -1163.225 where: short stacking energy: -495.022 Base-Backbone interact. energy: -0.675 local terms energy: -497.913700 where: bonds (distance) C4'-P energy: -92.194 bonds (distance) P-C4' energy: -100.081 flat angles C4'-P-C4' energy: -104.831 flat angles P-C4'-P energy: -75.494 tors. eta vs tors. theta energy: -125.314 Dist. restrs. and SS energy: 17.232 (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: 274 Temperature: 1.300000 Total energy: -1600.051961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.051961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.040569 (E_RNA) where: Base-Base interactions energy: -1183.177 where: short stacking energy: -463.450 Base-Backbone interact. energy: -1.361 local terms energy: -421.501880 where: bonds (distance) C4'-P energy: -85.870 bonds (distance) P-C4' energy: -81.411 flat angles C4'-P-C4' energy: -90.291 flat angles P-C4'-P energy: -61.908 tors. eta vs tors. theta energy: -102.022 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1470.885939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.885939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.047330 (E_RNA) where: Base-Base interactions energy: -1083.253 where: short stacking energy: -446.814 Base-Backbone interact. energy: 0.555 local terms energy: -393.349336 where: bonds (distance) C4'-P energy: -60.476 bonds (distance) P-C4' energy: -92.075 flat angles C4'-P-C4' energy: -91.389 flat angles P-C4'-P energy: -53.027 tors. eta vs tors. theta energy: -96.383 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2203.587509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.587509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.312522 (E_RNA) where: Base-Base interactions energy: -1592.568 where: short stacking energy: -650.735 Base-Backbone interact. energy: -1.517 local terms energy: -612.227801 where: bonds (distance) C4'-P energy: -97.932 bonds (distance) P-C4' energy: -116.940 flat angles C4'-P-C4' energy: -132.090 flat angles P-C4'-P energy: -88.885 tors. eta vs tors. theta energy: -176.380 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2114.289039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.289039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.871124 (E_RNA) where: Base-Base interactions energy: -1513.235 where: short stacking energy: -643.867 Base-Backbone interact. energy: -2.921 local terms energy: -599.715931 where: bonds (distance) C4'-P energy: -108.782 bonds (distance) P-C4' energy: -111.711 flat angles C4'-P-C4' energy: -127.505 flat angles P-C4'-P energy: -82.648 tors. eta vs tors. theta energy: -169.070 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2095.392923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.392923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.546988 (E_RNA) where: Base-Base interactions energy: -1509.412 where: short stacking energy: -635.617 Base-Backbone interact. energy: -2.493 local terms energy: -593.641549 where: bonds (distance) C4'-P energy: -104.919 bonds (distance) P-C4' energy: -100.924 flat angles C4'-P-C4' energy: -132.001 flat angles P-C4'-P energy: -79.243 tors. eta vs tors. theta energy: -176.555 Dist. restrs. and SS energy: 10.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2018.685325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.685325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.365291 (E_RNA) where: Base-Base interactions energy: -1459.013 where: short stacking energy: -620.275 Base-Backbone interact. energy: -1.104 local terms energy: -567.248495 where: bonds (distance) C4'-P energy: -104.433 bonds (distance) P-C4' energy: -97.762 flat angles C4'-P-C4' energy: -125.285 flat angles P-C4'-P energy: -72.607 tors. eta vs tors. theta energy: -167.160 Dist. restrs. and SS energy: 8.680 (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: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1948.364598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.364598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.607031 (E_RNA) where: Base-Base interactions energy: -1437.665 where: short stacking energy: -597.307 Base-Backbone interact. energy: -0.327 local terms energy: -516.614829 where: bonds (distance) C4'-P energy: -85.824 bonds (distance) P-C4' energy: -96.334 flat angles C4'-P-C4' energy: -124.661 flat angles P-C4'-P energy: -55.754 tors. eta vs tors. theta energy: -154.042 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1881.858982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.858982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.967624 (E_RNA) where: Base-Base interactions energy: -1384.260 where: short stacking energy: -551.058 Base-Backbone interact. energy: 0.725 local terms energy: -504.433403 where: bonds (distance) C4'-P energy: -89.359 bonds (distance) P-C4' energy: -102.160 flat angles C4'-P-C4' energy: -103.413 flat angles P-C4'-P energy: -69.646 tors. eta vs tors. theta energy: -139.855 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1771.811657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.811657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.511099 (E_RNA) where: Base-Base interactions energy: -1273.124 where: short stacking energy: -522.199 Base-Backbone interact. energy: -1.714 local terms energy: -506.673757 where: bonds (distance) C4'-P energy: -97.251 bonds (distance) P-C4' energy: -97.321 flat angles C4'-P-C4' energy: -103.838 flat angles P-C4'-P energy: -60.701 tors. eta vs tors. theta energy: -147.564 Dist. restrs. and SS energy: 9.699 (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: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1690.339804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.339804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.310444 (E_RNA) where: Base-Base interactions energy: -1210.666 where: short stacking energy: -516.800 Base-Backbone interact. energy: -3.059 local terms energy: -483.585004 where: bonds (distance) C4'-P energy: -77.324 bonds (distance) P-C4' energy: -81.911 flat angles C4'-P-C4' energy: -110.779 flat angles P-C4'-P energy: -78.974 tors. eta vs tors. theta energy: -134.597 Dist. restrs. and SS energy: 6.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1620.412079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.412079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.554777 (E_RNA) where: Base-Base interactions energy: -1178.501 where: short stacking energy: -479.481 Base-Backbone interact. energy: -1.346 local terms energy: -444.707209 where: bonds (distance) C4'-P energy: -76.352 bonds (distance) P-C4' energy: -99.680 flat angles C4'-P-C4' energy: -90.625 flat angles P-C4'-P energy: -66.179 tors. eta vs tors. theta energy: -111.871 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1472.056392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.056392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.780624 (E_RNA) where: Base-Base interactions energy: -1048.752 where: short stacking energy: -429.327 Base-Backbone interact. energy: -2.404 local terms energy: -432.624149 where: bonds (distance) C4'-P energy: -65.249 bonds (distance) P-C4' energy: -80.129 flat angles C4'-P-C4' energy: -90.391 flat angles P-C4'-P energy: -74.261 tors. eta vs tors. theta energy: -122.595 Dist. restrs. and SS energy: 11.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2185.966664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.966664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.937718 (E_RNA) where: Base-Base interactions energy: -1581.489 where: short stacking energy: -656.383 Base-Backbone interact. energy: 2.009 local terms energy: -610.457178 where: bonds (distance) C4'-P energy: -107.101 bonds (distance) P-C4' energy: -109.052 flat angles C4'-P-C4' energy: -130.403 flat angles P-C4'-P energy: -84.590 tors. eta vs tors. theta energy: -179.311 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: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2101.959269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.959269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.041997 (E_RNA) where: Base-Base interactions energy: -1497.722 where: short stacking energy: -639.871 Base-Backbone interact. energy: -2.200 local terms energy: -604.119871 where: bonds (distance) C4'-P energy: -110.777 bonds (distance) P-C4' energy: -109.540 flat angles C4'-P-C4' energy: -126.184 flat angles P-C4'-P energy: -91.665 tors. eta vs tors. theta energy: -165.953 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2067.095701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.095701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.362862 (E_RNA) where: Base-Base interactions energy: -1480.374 where: short stacking energy: -624.436 Base-Backbone interact. energy: -1.369 local terms energy: -596.620057 where: bonds (distance) C4'-P energy: -110.315 bonds (distance) P-C4' energy: -113.042 flat angles C4'-P-C4' energy: -124.740 flat angles P-C4'-P energy: -79.823 tors. eta vs tors. theta energy: -168.700 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: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1997.546770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.546770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.679269 (E_RNA) where: Base-Base interactions energy: -1449.270 where: short stacking energy: -581.089 Base-Backbone interact. energy: -1.392 local terms energy: -550.017631 where: bonds (distance) C4'-P energy: -95.090 bonds (distance) P-C4' energy: -106.992 flat angles C4'-P-C4' energy: -125.520 flat angles P-C4'-P energy: -79.308 tors. eta vs tors. theta energy: -143.108 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: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1954.103640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.103640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.585328 (E_RNA) where: Base-Base interactions energy: -1425.048 where: short stacking energy: -598.905 Base-Backbone interact. energy: 1.629 local terms energy: -536.166257 where: bonds (distance) C4'-P energy: -95.796 bonds (distance) P-C4' energy: -99.375 flat angles C4'-P-C4' energy: -112.587 flat angles P-C4'-P energy: -70.589 tors. eta vs tors. theta energy: -157.819 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: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1863.999759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.999759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.310172 (E_RNA) where: Base-Base interactions energy: -1356.632 where: short stacking energy: -567.438 Base-Backbone interact. energy: -2.901 local terms energy: -509.777493 where: bonds (distance) C4'-P energy: -103.640 bonds (distance) P-C4' energy: -107.662 flat angles C4'-P-C4' energy: -103.152 flat angles P-C4'-P energy: -52.634 tors. eta vs tors. theta energy: -142.690 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1755.624179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.624179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.340830 (E_RNA) where: Base-Base interactions energy: -1267.478 where: short stacking energy: -543.764 Base-Backbone interact. energy: -1.763 local terms energy: -496.099914 where: bonds (distance) C4'-P energy: -89.892 bonds (distance) P-C4' energy: -82.252 flat angles C4'-P-C4' energy: -116.098 flat angles P-C4'-P energy: -61.563 tors. eta vs tors. theta energy: -146.296 Dist. restrs. and SS energy: 9.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1637.032052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.032052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.310856 (E_RNA) where: Base-Base interactions energy: -1189.684 where: short stacking energy: -478.844 Base-Backbone interact. energy: 0.756 local terms energy: -458.382106 where: bonds (distance) C4'-P energy: -96.501 bonds (distance) P-C4' energy: -85.053 flat angles C4'-P-C4' energy: -97.310 flat angles P-C4'-P energy: -68.645 tors. eta vs tors. theta energy: -110.874 Dist. restrs. and SS energy: 10.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1605.921326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.921326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.583607 (E_RNA) where: Base-Base interactions energy: -1170.167 where: short stacking energy: -463.800 Base-Backbone interact. energy: 1.776 local terms energy: -443.192206 where: bonds (distance) C4'-P energy: -77.200 bonds (distance) P-C4' energy: -91.990 flat angles C4'-P-C4' energy: -99.629 flat angles P-C4'-P energy: -69.187 tors. eta vs tors. theta energy: -105.185 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1518.359104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.359104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.900134 (E_RNA) where: Base-Base interactions energy: -1072.373 where: short stacking energy: -446.460 Base-Backbone interact. energy: -1.007 local terms energy: -456.519678 where: bonds (distance) C4'-P energy: -102.630 bonds (distance) P-C4' energy: -86.668 flat angles C4'-P-C4' energy: -109.432 flat angles P-C4'-P energy: -42.985 tors. eta vs tors. theta energy: -114.804 Dist. restrs. and SS energy: 11.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2186.671241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.671241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.577484 (E_RNA) where: Base-Base interactions energy: -1582.872 where: short stacking energy: -658.073 Base-Backbone interact. energy: -2.718 local terms energy: -603.987335 where: bonds (distance) C4'-P energy: -111.750 bonds (distance) P-C4' energy: -115.530 flat angles C4'-P-C4' energy: -127.537 flat angles P-C4'-P energy: -78.936 tors. eta vs tors. theta energy: -170.234 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2105.384269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.384269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.348690 (E_RNA) where: Base-Base interactions energy: -1515.223 where: short stacking energy: -639.330 Base-Backbone interact. energy: -2.589 local terms energy: -600.536598 where: bonds (distance) C4'-P energy: -106.431 bonds (distance) P-C4' energy: -111.336 flat angles C4'-P-C4' energy: -126.733 flat angles P-C4'-P energy: -81.922 tors. eta vs tors. theta energy: -174.115 Dist. restrs. and SS energy: 12.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2079.919219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.919219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.971283 (E_RNA) where: Base-Base interactions energy: -1487.773 where: short stacking energy: -634.457 Base-Backbone interact. energy: 2.313 local terms energy: -596.511115 where: bonds (distance) C4'-P energy: -111.693 bonds (distance) P-C4' energy: -97.518 flat angles C4'-P-C4' energy: -122.908 flat angles P-C4'-P energy: -96.165 tors. eta vs tors. theta energy: -168.226 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2009.372455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.372455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.963855 (E_RNA) where: Base-Base interactions energy: -1481.818 where: short stacking energy: -600.182 Base-Backbone interact. energy: 0.892 local terms energy: -532.037771 where: bonds (distance) C4'-P energy: -93.954 bonds (distance) P-C4' energy: -91.385 flat angles C4'-P-C4' energy: -119.242 flat angles P-C4'-P energy: -80.266 tors. eta vs tors. theta energy: -147.191 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1935.133497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.133497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.534758 (E_RNA) where: Base-Base interactions energy: -1385.746 where: short stacking energy: -580.436 Base-Backbone interact. energy: 0.090 local terms energy: -553.879057 where: bonds (distance) C4'-P energy: -97.515 bonds (distance) P-C4' energy: -104.067 flat angles C4'-P-C4' energy: -117.271 flat angles P-C4'-P energy: -74.982 tors. eta vs tors. theta energy: -160.045 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: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1863.488405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.488405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.705386 (E_RNA) where: Base-Base interactions energy: -1321.047 where: short stacking energy: -553.495 Base-Backbone interact. energy: 1.125 local terms energy: -550.783507 where: bonds (distance) C4'-P energy: -115.568 bonds (distance) P-C4' energy: -100.661 flat angles C4'-P-C4' energy: -114.481 flat angles P-C4'-P energy: -83.016 tors. eta vs tors. theta energy: -137.058 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1750.030740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.030740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.714468 (E_RNA) where: Base-Base interactions energy: -1264.059 where: short stacking energy: -549.265 Base-Backbone interact. energy: -0.962 local terms energy: -490.693670 where: bonds (distance) C4'-P energy: -80.083 bonds (distance) P-C4' energy: -96.786 flat angles C4'-P-C4' energy: -105.497 flat angles P-C4'-P energy: -68.060 tors. eta vs tors. theta energy: -140.268 Dist. restrs. and SS energy: 5.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1662.958389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.958389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.436073 (E_RNA) where: Base-Base interactions energy: -1206.767 where: short stacking energy: -511.323 Base-Backbone interact. energy: -2.776 local terms energy: -459.893105 where: bonds (distance) C4'-P energy: -82.554 bonds (distance) P-C4' energy: -86.903 flat angles C4'-P-C4' energy: -100.842 flat angles P-C4'-P energy: -61.630 tors. eta vs tors. theta energy: -127.964 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1605.988150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.988150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.214088 (E_RNA) where: Base-Base interactions energy: -1148.327 where: short stacking energy: -469.542 Base-Backbone interact. energy: -2.366 local terms energy: -461.520351 where: bonds (distance) C4'-P energy: -88.629 bonds (distance) P-C4' energy: -90.550 flat angles C4'-P-C4' energy: -111.743 flat angles P-C4'-P energy: -60.489 tors. eta vs tors. theta energy: -110.110 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1524.508280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.508280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.615108 (E_RNA) where: Base-Base interactions energy: -1088.343 where: short stacking energy: -461.035 Base-Backbone interact. energy: 3.111 local terms energy: -449.383387 where: bonds (distance) C4'-P energy: -105.799 bonds (distance) P-C4' energy: -101.483 flat angles C4'-P-C4' energy: -89.368 flat angles P-C4'-P energy: -44.527 tors. eta vs tors. theta energy: -108.205 Dist. restrs. and SS energy: 10.107 (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: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2156.132957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.132957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.730386 (E_RNA) where: Base-Base interactions energy: -1561.340 where: short stacking energy: -649.674 Base-Backbone interact. energy: -0.531 local terms energy: -596.860131 where: bonds (distance) C4'-P energy: -102.196 bonds (distance) P-C4' energy: -107.914 flat angles C4'-P-C4' energy: -123.709 flat angles P-C4'-P energy: -90.004 tors. eta vs tors. theta energy: -173.037 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2108.795224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.795224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.618393 (E_RNA) where: Base-Base interactions energy: -1522.988 where: short stacking energy: -633.801 Base-Backbone interact. energy: -1.109 local terms energy: -593.521619 where: bonds (distance) C4'-P energy: -102.871 bonds (distance) P-C4' energy: -112.424 flat angles C4'-P-C4' energy: -119.573 flat angles P-C4'-P energy: -90.890 tors. eta vs tors. theta energy: -167.763 Dist. restrs. and SS energy: 8.823 (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: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2059.837018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.837018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.872465 (E_RNA) where: Base-Base interactions energy: -1490.683 where: short stacking energy: -602.499 Base-Backbone interact. energy: 1.218 local terms energy: -572.408185 where: bonds (distance) C4'-P energy: -112.522 bonds (distance) P-C4' energy: -102.326 flat angles C4'-P-C4' energy: -111.993 flat angles P-C4'-P energy: -81.048 tors. eta vs tors. theta energy: -164.519 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1985.076712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.076712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.611278 (E_RNA) where: Base-Base interactions energy: -1405.718 where: short stacking energy: -581.258 Base-Backbone interact. energy: -0.485 local terms energy: -582.407628 where: bonds (distance) C4'-P energy: -106.808 bonds (distance) P-C4' energy: -117.011 flat angles C4'-P-C4' energy: -122.626 flat angles P-C4'-P energy: -79.577 tors. eta vs tors. theta energy: -156.385 Dist. restrs. and SS energy: 3.535 (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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1926.279668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.279668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.862195 (E_RNA) where: Base-Base interactions energy: -1395.632 where: short stacking energy: -577.044 Base-Backbone interact. energy: -0.769 local terms energy: -533.461018 where: bonds (distance) C4'-P energy: -84.871 bonds (distance) P-C4' energy: -100.845 flat angles C4'-P-C4' energy: -120.782 flat angles P-C4'-P energy: -75.836 tors. eta vs tors. theta energy: -151.127 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: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1866.972499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.972499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.960276 (E_RNA) where: Base-Base interactions energy: -1347.323 where: short stacking energy: -551.869 Base-Backbone interact. energy: -3.145 local terms energy: -521.492974 where: bonds (distance) C4'-P energy: -104.911 bonds (distance) P-C4' energy: -79.769 flat angles C4'-P-C4' energy: -110.351 flat angles P-C4'-P energy: -74.901 tors. eta vs tors. theta energy: -151.561 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: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1755.280036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.280036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.249169 (E_RNA) where: Base-Base interactions energy: -1261.901 where: short stacking energy: -540.381 Base-Backbone interact. energy: -2.200 local terms energy: -500.148473 where: bonds (distance) C4'-P energy: -80.561 bonds (distance) P-C4' energy: -103.228 flat angles C4'-P-C4' energy: -115.535 flat angles P-C4'-P energy: -69.506 tors. eta vs tors. theta energy: -131.318 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: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1681.325508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.325508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.203985 (E_RNA) where: Base-Base interactions energy: -1177.766 where: short stacking energy: -484.999 Base-Backbone interact. energy: 0.254 local terms energy: -509.692008 where: bonds (distance) C4'-P energy: -90.351 bonds (distance) P-C4' energy: -100.305 flat angles C4'-P-C4' energy: -118.146 flat angles P-C4'-P energy: -65.718 tors. eta vs tors. theta energy: -135.172 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1601.240997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.240997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.018340 (E_RNA) where: Base-Base interactions energy: -1152.421 where: short stacking energy: -493.789 Base-Backbone interact. energy: -2.099 local terms energy: -457.498297 where: bonds (distance) C4'-P energy: -74.946 bonds (distance) P-C4' energy: -97.981 flat angles C4'-P-C4' energy: -111.674 flat angles P-C4'-P energy: -54.351 tors. eta vs tors. theta energy: -118.545 Dist. restrs. and SS energy: 10.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1517.781558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.781558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.345107 (E_RNA) where: Base-Base interactions energy: -1059.097 where: short stacking energy: -449.946 Base-Backbone interact. energy: -2.549 local terms energy: -462.699087 where: bonds (distance) C4'-P energy: -83.992 bonds (distance) P-C4' energy: -103.147 flat angles C4'-P-C4' energy: -108.840 flat angles P-C4'-P energy: -63.617 tors. eta vs tors. theta energy: -103.104 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2140.308229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.308229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.946954 (E_RNA) where: Base-Base interactions energy: -1528.301 where: short stacking energy: -635.166 Base-Backbone interact. energy: 0.520 local terms energy: -615.165914 where: bonds (distance) C4'-P energy: -117.132 bonds (distance) P-C4' energy: -115.324 flat angles C4'-P-C4' energy: -134.737 flat angles P-C4'-P energy: -79.703 tors. eta vs tors. theta energy: -168.269 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2080.870999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.870999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.792854 (E_RNA) where: Base-Base interactions energy: -1511.035 where: short stacking energy: -608.822 Base-Backbone interact. energy: -1.562 local terms energy: -580.195632 where: bonds (distance) C4'-P energy: -102.104 bonds (distance) P-C4' energy: -100.845 flat angles C4'-P-C4' energy: -110.374 flat angles P-C4'-P energy: -95.987 tors. eta vs tors. theta energy: -170.886 Dist. restrs. and SS energy: 11.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2075.414794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.414794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.155791 (E_RNA) where: Base-Base interactions energy: -1506.779 where: short stacking energy: -620.632 Base-Backbone interact. energy: -1.879 local terms energy: -571.497197 where: bonds (distance) C4'-P energy: -99.054 bonds (distance) P-C4' energy: -106.135 flat angles C4'-P-C4' energy: -120.544 flat angles P-C4'-P energy: -83.464 tors. eta vs tors. theta energy: -162.300 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1982.905390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.905390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.892914 (E_RNA) where: Base-Base interactions energy: -1455.350 where: short stacking energy: -610.725 Base-Backbone interact. energy: -0.325 local terms energy: -530.217948 where: bonds (distance) C4'-P energy: -88.729 bonds (distance) P-C4' energy: -107.714 flat angles C4'-P-C4' energy: -116.067 flat angles P-C4'-P energy: -69.692 tors. eta vs tors. theta energy: -148.016 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: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1955.742336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.742336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.340337 (E_RNA) where: Base-Base interactions energy: -1399.355 where: short stacking energy: -584.757 Base-Backbone interact. energy: -2.563 local terms energy: -559.422209 where: bonds (distance) C4'-P energy: -99.503 bonds (distance) P-C4' energy: -101.482 flat angles C4'-P-C4' energy: -118.433 flat angles P-C4'-P energy: -74.350 tors. eta vs tors. theta energy: -165.654 Dist. restrs. and SS energy: 5.598 (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: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1909.274614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.274614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.946485 (E_RNA) where: Base-Base interactions energy: -1396.679 where: short stacking energy: -570.459 Base-Backbone interact. energy: -1.651 local terms energy: -514.617148 where: bonds (distance) C4'-P energy: -68.690 bonds (distance) P-C4' energy: -117.275 flat angles C4'-P-C4' energy: -105.818 flat angles P-C4'-P energy: -75.475 tors. eta vs tors. theta energy: -147.360 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1763.193508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.193508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.060434 (E_RNA) where: Base-Base interactions energy: -1280.704 where: short stacking energy: -541.398 Base-Backbone interact. energy: -0.631 local terms energy: -495.725455 where: bonds (distance) C4'-P energy: -92.026 bonds (distance) P-C4' energy: -82.851 flat angles C4'-P-C4' energy: -110.923 flat angles P-C4'-P energy: -73.259 tors. eta vs tors. theta energy: -136.667 Dist. restrs. and SS energy: 13.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1678.490841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.490841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.021561 (E_RNA) where: Base-Base interactions energy: -1211.063 where: short stacking energy: -489.877 Base-Backbone interact. energy: 1.884 local terms energy: -476.842661 where: bonds (distance) C4'-P energy: -86.478 bonds (distance) P-C4' energy: -99.173 flat angles C4'-P-C4' energy: -100.055 flat angles P-C4'-P energy: -78.474 tors. eta vs tors. theta energy: -112.663 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: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1612.686076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.686076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.992314 (E_RNA) where: Base-Base interactions energy: -1163.579 where: short stacking energy: -477.786 Base-Backbone interact. energy: 0.440 local terms energy: -455.853157 where: bonds (distance) C4'-P energy: -74.973 bonds (distance) P-C4' energy: -90.700 flat angles C4'-P-C4' energy: -107.557 flat angles P-C4'-P energy: -58.150 tors. eta vs tors. theta energy: -124.473 Dist. restrs. and SS energy: 6.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1517.492896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.492896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.462058 (E_RNA) where: Base-Base interactions energy: -1105.730 where: short stacking energy: -480.372 Base-Backbone interact. energy: -1.535 local terms energy: -422.197219 where: bonds (distance) C4'-P energy: -98.205 bonds (distance) P-C4' energy: -78.753 flat angles C4'-P-C4' energy: -88.170 flat angles P-C4'-P energy: -51.740 tors. eta vs tors. theta energy: -105.330 Dist. restrs. and SS energy: 11.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2185.807648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.807648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.191251 (E_RNA) where: Base-Base interactions energy: -1566.221 where: short stacking energy: -649.015 Base-Backbone interact. energy: -1.008 local terms energy: -620.961413 where: bonds (distance) C4'-P energy: -111.288 bonds (distance) P-C4' energy: -117.154 flat angles C4'-P-C4' energy: -129.816 flat angles P-C4'-P energy: -91.951 tors. eta vs tors. theta energy: -170.753 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2111.280440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.280440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.539371 (E_RNA) where: Base-Base interactions energy: -1514.593 where: short stacking energy: -633.759 Base-Backbone interact. energy: -1.973 local terms energy: -604.973853 where: bonds (distance) C4'-P energy: -97.949 bonds (distance) P-C4' energy: -106.781 flat angles C4'-P-C4' energy: -132.953 flat angles P-C4'-P energy: -93.891 tors. eta vs tors. theta energy: -173.400 Dist. restrs. and SS energy: 10.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2066.228233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.228233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.628868 (E_RNA) where: Base-Base interactions energy: -1470.685 where: short stacking energy: -604.315 Base-Backbone interact. energy: -0.184 local terms energy: -597.759819 where: bonds (distance) C4'-P energy: -115.269 bonds (distance) P-C4' energy: -102.349 flat angles C4'-P-C4' energy: -130.727 flat angles P-C4'-P energy: -87.279 tors. eta vs tors. theta energy: -162.136 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2007.060901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.060901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.782937 (E_RNA) where: Base-Base interactions energy: -1437.378 where: short stacking energy: -600.727 Base-Backbone interact. energy: -1.971 local terms energy: -570.433344 where: bonds (distance) C4'-P energy: -103.014 bonds (distance) P-C4' energy: -109.827 flat angles C4'-P-C4' energy: -126.595 flat angles P-C4'-P energy: -80.031 tors. eta vs tors. theta energy: -150.967 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1971.629118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.629118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.302463 (E_RNA) where: Base-Base interactions energy: -1423.439 where: short stacking energy: -596.214 Base-Backbone interact. energy: -2.786 local terms energy: -553.076836 where: bonds (distance) C4'-P energy: -99.791 bonds (distance) P-C4' energy: -111.614 flat angles C4'-P-C4' energy: -117.247 flat angles P-C4'-P energy: -62.266 tors. eta vs tors. theta energy: -162.159 Dist. restrs. and SS energy: 7.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1899.537768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.537768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.082212 (E_RNA) where: Base-Base interactions energy: -1379.605 where: short stacking energy: -558.771 Base-Backbone interact. energy: -4.233 local terms energy: -521.243664 where: bonds (distance) C4'-P energy: -85.994 bonds (distance) P-C4' energy: -106.214 flat angles C4'-P-C4' energy: -100.229 flat angles P-C4'-P energy: -69.422 tors. eta vs tors. theta energy: -159.385 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1735.038730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.038730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.424055 (E_RNA) where: Base-Base interactions energy: -1226.241 where: short stacking energy: -518.239 Base-Backbone interact. energy: -0.389 local terms energy: -515.793930 where: bonds (distance) C4'-P energy: -87.062 bonds (distance) P-C4' energy: -104.477 flat angles C4'-P-C4' energy: -117.325 flat angles P-C4'-P energy: -73.021 tors. eta vs tors. theta energy: -133.909 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: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1728.200801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.200801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.047624 (E_RNA) where: Base-Base interactions energy: -1266.970 where: short stacking energy: -513.253 Base-Backbone interact. energy: -0.922 local terms energy: -467.155866 where: bonds (distance) C4'-P energy: -91.895 bonds (distance) P-C4' energy: -102.125 flat angles C4'-P-C4' energy: -94.746 flat angles P-C4'-P energy: -51.773 tors. eta vs tors. theta energy: -126.618 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1633.958146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.958146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.026382 (E_RNA) where: Base-Base interactions energy: -1177.664 where: short stacking energy: -500.494 Base-Backbone interact. energy: -2.198 local terms energy: -464.164024 where: bonds (distance) C4'-P energy: -91.117 bonds (distance) P-C4' energy: -78.275 flat angles C4'-P-C4' energy: -101.123 flat angles P-C4'-P energy: -75.335 tors. eta vs tors. theta energy: -118.314 Dist. restrs. and SS energy: 10.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1462.523202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.523202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.074750 (E_RNA) where: Base-Base interactions energy: -1063.499 where: short stacking energy: -433.445 Base-Backbone interact. energy: -3.265 local terms energy: -410.310696 where: bonds (distance) C4'-P energy: -62.533 bonds (distance) P-C4' energy: -91.431 flat angles C4'-P-C4' energy: -100.491 flat angles P-C4'-P energy: -53.302 tors. eta vs tors. theta energy: -102.554 Dist. restrs. and SS energy: 14.552 (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: 281 Temperature: 0.900000 Total energy: -2202.437325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.437325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.167613 (E_RNA) where: Base-Base interactions energy: -1589.283 where: short stacking energy: -655.417 Base-Backbone interact. energy: -1.531 local terms energy: -614.353745 where: bonds (distance) C4'-P energy: -109.705 bonds (distance) P-C4' energy: -111.742 flat angles C4'-P-C4' energy: -130.793 flat angles P-C4'-P energy: -79.441 tors. eta vs tors. theta energy: -182.672 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2107.728043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.728043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.579363 (E_RNA) where: Base-Base interactions energy: -1516.231 where: short stacking energy: -623.955 Base-Backbone interact. energy: -2.955 local terms energy: -598.393305 where: bonds (distance) C4'-P energy: -107.034 bonds (distance) P-C4' energy: -109.694 flat angles C4'-P-C4' energy: -114.147 flat angles P-C4'-P energy: -95.406 tors. eta vs tors. theta energy: -172.112 Dist. restrs. and SS energy: 9.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2058.904688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.904688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.202573 (E_RNA) where: Base-Base interactions energy: -1466.060 where: short stacking energy: -621.404 Base-Backbone interact. energy: -1.849 local terms energy: -592.293495 where: bonds (distance) C4'-P energy: -122.398 bonds (distance) P-C4' energy: -99.220 flat angles C4'-P-C4' energy: -122.146 flat angles P-C4'-P energy: -78.505 tors. eta vs tors. theta energy: -170.025 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: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2030.944649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.944649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.536276 (E_RNA) where: Base-Base interactions energy: -1461.287 where: short stacking energy: -605.851 Base-Backbone interact. energy: -2.462 local terms energy: -573.787668 where: bonds (distance) C4'-P energy: -85.548 bonds (distance) P-C4' energy: -108.820 flat angles C4'-P-C4' energy: -126.147 flat angles P-C4'-P energy: -90.680 tors. eta vs tors. theta energy: -162.592 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1938.998074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.998074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.130773 (E_RNA) where: Base-Base interactions energy: -1418.617 where: short stacking energy: -572.165 Base-Backbone interact. energy: -3.033 local terms energy: -522.480808 where: bonds (distance) C4'-P energy: -102.491 bonds (distance) P-C4' energy: -92.881 flat angles C4'-P-C4' energy: -108.127 flat angles P-C4'-P energy: -76.835 tors. eta vs tors. theta energy: -142.147 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1892.272013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.272013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.930490 (E_RNA) where: Base-Base interactions energy: -1350.248 where: short stacking energy: -557.160 Base-Backbone interact. energy: -1.415 local terms energy: -545.267855 where: bonds (distance) C4'-P energy: -100.845 bonds (distance) P-C4' energy: -110.110 flat angles C4'-P-C4' energy: -114.122 flat angles P-C4'-P energy: -73.619 tors. eta vs tors. theta energy: -146.572 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1786.048003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.048003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.840247 (E_RNA) where: Base-Base interactions energy: -1277.867 where: short stacking energy: -568.061 Base-Backbone interact. energy: 0.253 local terms energy: -516.226402 where: bonds (distance) C4'-P energy: -94.530 bonds (distance) P-C4' energy: -87.678 flat angles C4'-P-C4' energy: -112.420 flat angles P-C4'-P energy: -71.131 tors. eta vs tors. theta energy: -150.466 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: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1659.638577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.638577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.891578 (E_RNA) where: Base-Base interactions energy: -1182.885 where: short stacking energy: -496.507 Base-Backbone interact. energy: -3.015 local terms energy: -480.991576 where: bonds (distance) C4'-P energy: -80.520 bonds (distance) P-C4' energy: -80.872 flat angles C4'-P-C4' energy: -115.996 flat angles P-C4'-P energy: -77.114 tors. eta vs tors. theta energy: -126.490 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1705.630935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.630935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.103060 (E_RNA) where: Base-Base interactions energy: -1229.579 where: short stacking energy: -504.299 Base-Backbone interact. energy: -2.099 local terms energy: -479.424451 where: bonds (distance) C4'-P energy: -82.382 bonds (distance) P-C4' energy: -101.034 flat angles C4'-P-C4' energy: -106.045 flat angles P-C4'-P energy: -61.303 tors. eta vs tors. theta energy: -128.659 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1453.950830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.950830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.224375 (E_RNA) where: Base-Base interactions energy: -1072.712 where: short stacking energy: -431.777 Base-Backbone interact. energy: -2.086 local terms energy: -397.426944 where: bonds (distance) C4'-P energy: -69.931 bonds (distance) P-C4' energy: -83.316 flat angles C4'-P-C4' energy: -91.767 flat angles P-C4'-P energy: -48.689 tors. eta vs tors. theta energy: -103.723 Dist. restrs. and SS energy: 18.274 (S_DIST_RNA) chem. 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: -2175.673978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.673978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.881932 (E_RNA) where: Base-Base interactions energy: -1561.846 where: short stacking energy: -638.085 Base-Backbone interact. energy: -2.332 local terms energy: -612.703827 where: bonds (distance) C4'-P energy: -117.154 bonds (distance) P-C4' energy: -106.685 flat angles C4'-P-C4' energy: -128.899 flat angles P-C4'-P energy: -89.298 tors. eta vs tors. theta energy: -170.669 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: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2080.387643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.387643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.594786 (E_RNA) where: Base-Base interactions energy: -1486.661 where: short stacking energy: -619.324 Base-Backbone interact. energy: -0.611 local terms energy: -601.323361 where: bonds (distance) C4'-P energy: -110.735 bonds (distance) P-C4' energy: -113.338 flat angles C4'-P-C4' energy: -129.688 flat angles P-C4'-P energy: -86.324 tors. eta vs tors. theta energy: -161.237 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2090.363638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.363638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.514003 (E_RNA) where: Base-Base interactions energy: -1480.260 where: short stacking energy: -639.647 Base-Backbone interact. energy: -1.971 local terms energy: -609.283766 where: bonds (distance) C4'-P energy: -109.249 bonds (distance) P-C4' energy: -107.263 flat angles C4'-P-C4' energy: -121.915 flat angles P-C4'-P energy: -85.617 tors. eta vs tors. theta energy: -185.239 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: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1982.712911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.712911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.940060 (E_RNA) where: Base-Base interactions energy: -1416.879 where: short stacking energy: -590.950 Base-Backbone interact. energy: 3.529 local terms energy: -572.589821 where: bonds (distance) C4'-P energy: -111.993 bonds (distance) P-C4' energy: -101.747 flat angles C4'-P-C4' energy: -129.576 flat angles P-C4'-P energy: -73.015 tors. eta vs tors. theta energy: -156.259 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1913.237869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.237869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.542585 (E_RNA) where: Base-Base interactions energy: -1400.719 where: short stacking energy: -568.338 Base-Backbone interact. energy: 1.532 local terms energy: -521.356439 where: bonds (distance) C4'-P energy: -89.318 bonds (distance) P-C4' energy: -89.623 flat angles C4'-P-C4' energy: -120.887 flat angles P-C4'-P energy: -75.576 tors. eta vs tors. theta energy: -145.952 Dist. restrs. and SS energy: 7.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1843.141552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.141552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.261359 (E_RNA) where: Base-Base interactions energy: -1333.031 where: short stacking energy: -562.104 Base-Backbone interact. energy: -0.380 local terms energy: -515.850645 where: bonds (distance) C4'-P energy: -91.311 bonds (distance) P-C4' energy: -99.259 flat angles C4'-P-C4' energy: -108.654 flat angles P-C4'-P energy: -70.428 tors. eta vs tors. theta energy: -146.199 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1791.971962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.971962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.522728 (E_RNA) where: Base-Base interactions energy: -1281.568 where: short stacking energy: -541.457 Base-Backbone interact. energy: -3.151 local terms energy: -517.803336 where: bonds (distance) C4'-P energy: -92.407 bonds (distance) P-C4' energy: -82.103 flat angles C4'-P-C4' energy: -110.716 flat angles P-C4'-P energy: -83.035 tors. eta vs tors. theta energy: -149.542 Dist. restrs. and SS energy: 10.551 (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: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1711.120304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.120304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.813314 (E_RNA) where: Base-Base interactions energy: -1219.262 where: short stacking energy: -523.133 Base-Backbone interact. energy: -0.615 local terms energy: -500.936039 where: bonds (distance) C4'-P energy: -98.034 bonds (distance) P-C4' energy: -93.163 flat angles C4'-P-C4' energy: -113.697 flat angles P-C4'-P energy: -56.613 tors. eta vs tors. theta energy: -139.429 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: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1603.868442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.868442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.074005 (E_RNA) where: Base-Base interactions energy: -1152.168 where: short stacking energy: -464.187 Base-Backbone interact. energy: 0.288 local terms energy: -456.193845 where: bonds (distance) C4'-P energy: -89.632 bonds (distance) P-C4' energy: -87.151 flat angles C4'-P-C4' energy: -110.111 flat angles P-C4'-P energy: -68.112 tors. eta vs tors. theta energy: -101.187 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1488.622343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.622343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.625211 (E_RNA) where: Base-Base interactions energy: -1087.228 where: short stacking energy: -447.032 Base-Backbone interact. energy: 0.428 local terms energy: -415.825432 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -93.204 flat angles C4'-P-C4' energy: -105.031 flat angles P-C4'-P energy: -60.529 tors. eta vs tors. theta energy: -100.329 Dist. restrs. and SS energy: 14.003 (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: 283 Temperature: 0.900000 Total energy: -2196.359140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.359140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.068359 (E_RNA) where: Base-Base interactions energy: -1565.049 where: short stacking energy: -629.113 Base-Backbone interact. energy: -0.775 local terms energy: -632.244347 where: bonds (distance) C4'-P energy: -117.541 bonds (distance) P-C4' energy: -115.300 flat angles C4'-P-C4' energy: -132.549 flat angles P-C4'-P energy: -87.084 tors. eta vs tors. theta energy: -179.770 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2086.706927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.706927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.565864 (E_RNA) where: Base-Base interactions energy: -1498.068 where: short stacking energy: -609.266 Base-Backbone interact. energy: -2.317 local terms energy: -594.181461 where: bonds (distance) C4'-P energy: -97.278 bonds (distance) P-C4' energy: -111.456 flat angles C4'-P-C4' energy: -124.319 flat angles P-C4'-P energy: -86.389 tors. eta vs tors. theta energy: -174.740 Dist. restrs. and SS energy: 7.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2073.640490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.640490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.236140 (E_RNA) where: Base-Base interactions energy: -1469.163 where: short stacking energy: -624.356 Base-Backbone interact. energy: -2.303 local terms energy: -605.770495 where: bonds (distance) C4'-P energy: -104.858 bonds (distance) P-C4' energy: -110.169 flat angles C4'-P-C4' energy: -124.148 flat angles P-C4'-P energy: -84.991 tors. eta vs tors. theta energy: -181.604 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1948.646956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.646956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.190400 (E_RNA) where: Base-Base interactions energy: -1417.388 where: short stacking energy: -593.672 Base-Backbone interact. energy: -2.987 local terms energy: -534.815515 where: bonds (distance) C4'-P energy: -104.938 bonds (distance) P-C4' energy: -91.739 flat angles C4'-P-C4' energy: -117.063 flat angles P-C4'-P energy: -73.776 tors. eta vs tors. theta energy: -147.299 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: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1931.876955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.876955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.044321 (E_RNA) where: Base-Base interactions energy: -1404.040 where: short stacking energy: -603.421 Base-Backbone interact. energy: -4.339 local terms energy: -528.665556 where: bonds (distance) C4'-P energy: -82.732 bonds (distance) P-C4' energy: -105.202 flat angles C4'-P-C4' energy: -116.625 flat angles P-C4'-P energy: -66.790 tors. eta vs tors. theta energy: -157.316 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1871.143090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.143090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.325633 (E_RNA) where: Base-Base interactions energy: -1365.410 where: short stacking energy: -566.892 Base-Backbone interact. energy: -2.365 local terms energy: -508.550038 where: bonds (distance) C4'-P energy: -70.015 bonds (distance) P-C4' energy: -113.246 flat angles C4'-P-C4' energy: -109.357 flat angles P-C4'-P energy: -63.260 tors. eta vs tors. theta energy: -152.671 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1727.627574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.627574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.658688 (E_RNA) where: Base-Base interactions energy: -1215.359 where: short stacking energy: -524.689 Base-Backbone interact. energy: -2.404 local terms energy: -518.896047 where: bonds (distance) C4'-P energy: -93.391 bonds (distance) P-C4' energy: -95.415 flat angles C4'-P-C4' energy: -119.030 flat angles P-C4'-P energy: -74.667 tors. eta vs tors. theta energy: -136.393 Dist. restrs. and SS energy: 9.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1661.756900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.756900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.528709 (E_RNA) where: Base-Base interactions energy: -1196.754 where: short stacking energy: -474.634 Base-Backbone interact. energy: -2.448 local terms energy: -471.326522 where: bonds (distance) C4'-P energy: -85.401 bonds (distance) P-C4' energy: -90.427 flat angles C4'-P-C4' energy: -109.683 flat angles P-C4'-P energy: -70.980 tors. eta vs tors. theta energy: -114.836 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: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1584.033062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.033062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.784702 (E_RNA) where: Base-Base interactions energy: -1151.566 where: short stacking energy: -454.597 Base-Backbone interact. energy: -2.079 local terms energy: -438.138863 where: bonds (distance) C4'-P energy: -85.162 bonds (distance) P-C4' energy: -90.881 flat angles C4'-P-C4' energy: -102.776 flat angles P-C4'-P energy: -48.781 tors. eta vs tors. theta energy: -110.539 Dist. restrs. and SS energy: 7.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1505.943422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.943422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.610125 (E_RNA) where: Base-Base interactions energy: -1058.927 where: short stacking energy: -465.544 Base-Backbone interact. energy: -0.548 local terms energy: -458.135670 where: bonds (distance) C4'-P energy: -98.252 bonds (distance) P-C4' energy: -91.415 flat angles C4'-P-C4' energy: -104.749 flat angles P-C4'-P energy: -51.183 tors. eta vs tors. theta energy: -112.536 Dist. restrs. and SS energy: 11.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2205.795269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.795269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.930259 (E_RNA) where: Base-Base interactions energy: -1596.358 where: short stacking energy: -635.318 Base-Backbone interact. energy: -0.730 local terms energy: -610.842317 where: bonds (distance) C4'-P energy: -104.296 bonds (distance) P-C4' energy: -112.916 flat angles C4'-P-C4' energy: -123.971 flat angles P-C4'-P energy: -94.836 tors. eta vs tors. theta energy: -174.824 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2109.084009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.084009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.558570 (E_RNA) where: Base-Base interactions energy: -1534.550 where: short stacking energy: -639.357 Base-Backbone interact. energy: -1.309 local terms energy: -580.699202 where: bonds (distance) C4'-P energy: -112.322 bonds (distance) P-C4' energy: -104.698 flat angles C4'-P-C4' energy: -117.574 flat angles P-C4'-P energy: -77.422 tors. eta vs tors. theta energy: -168.683 Dist. restrs. and SS energy: 7.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2093.863393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.863393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.505682 (E_RNA) where: Base-Base interactions energy: -1502.982 where: short stacking energy: -663.702 Base-Backbone interact. energy: -3.147 local terms energy: -589.376188 where: bonds (distance) C4'-P energy: -91.760 bonds (distance) P-C4' energy: -107.472 flat angles C4'-P-C4' energy: -131.784 flat angles P-C4'-P energy: -81.692 tors. eta vs tors. theta energy: -176.668 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: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1975.653540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.653540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.801319 (E_RNA) where: Base-Base interactions energy: -1434.746 where: short stacking energy: -576.467 Base-Backbone interact. energy: 1.053 local terms energy: -546.107992 where: bonds (distance) C4'-P energy: -97.919 bonds (distance) P-C4' energy: -108.546 flat angles C4'-P-C4' energy: -118.940 flat angles P-C4'-P energy: -71.144 tors. eta vs tors. theta energy: -149.559 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1987.204678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.204678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.106622 (E_RNA) where: Base-Base interactions energy: -1439.656 where: short stacking energy: -592.318 Base-Backbone interact. energy: -2.894 local terms energy: -548.557143 where: bonds (distance) C4'-P energy: -98.062 bonds (distance) P-C4' energy: -101.851 flat angles C4'-P-C4' energy: -119.089 flat angles P-C4'-P energy: -72.072 tors. eta vs tors. theta energy: -157.483 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1951.257370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.257370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.193523 (E_RNA) where: Base-Base interactions energy: -1391.916 where: short stacking energy: -546.257 Base-Backbone interact. energy: -3.720 local terms energy: -558.557781 where: bonds (distance) C4'-P energy: -100.268 bonds (distance) P-C4' energy: -121.206 flat angles C4'-P-C4' energy: -109.192 flat angles P-C4'-P energy: -88.636 tors. eta vs tors. theta energy: -139.255 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1742.228294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.228294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.390094 (E_RNA) where: Base-Base interactions energy: -1264.621 where: short stacking energy: -534.122 Base-Backbone interact. energy: 0.653 local terms energy: -488.421488 where: bonds (distance) C4'-P energy: -103.254 bonds (distance) P-C4' energy: -74.033 flat angles C4'-P-C4' energy: -102.161 flat angles P-C4'-P energy: -75.559 tors. eta vs tors. theta energy: -133.414 Dist. restrs. and SS energy: 10.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1717.056286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.056286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.100231 (E_RNA) where: Base-Base interactions energy: -1212.511 where: short stacking energy: -524.560 Base-Backbone interact. energy: -0.635 local terms energy: -513.953884 where: bonds (distance) C4'-P energy: -90.050 bonds (distance) P-C4' energy: -98.128 flat angles C4'-P-C4' energy: -107.204 flat angles P-C4'-P energy: -69.711 tors. eta vs tors. theta energy: -148.861 Dist. restrs. and SS energy: 10.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1654.509885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.509885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.214844 (E_RNA) where: Base-Base interactions energy: -1196.189 where: short stacking energy: -481.823 Base-Backbone interact. energy: -2.729 local terms energy: -459.297183 where: bonds (distance) C4'-P energy: -77.336 bonds (distance) P-C4' energy: -87.514 flat angles C4'-P-C4' energy: -105.098 flat angles P-C4'-P energy: -70.632 tors. eta vs tors. theta energy: -118.716 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1533.609408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.609408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.366053 (E_RNA) where: Base-Base interactions energy: -1115.863 where: short stacking energy: -476.728 Base-Backbone interact. energy: 3.397 local terms energy: -436.899780 where: bonds (distance) C4'-P energy: -72.262 bonds (distance) P-C4' energy: -86.576 flat angles C4'-P-C4' energy: -111.137 flat angles P-C4'-P energy: -60.255 tors. eta vs tors. theta energy: -106.670 Dist. restrs. and SS energy: 15.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2199.700793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.700793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.113904 (E_RNA) where: Base-Base interactions energy: -1596.171 where: short stacking energy: -654.482 Base-Backbone interact. energy: -1.459 local terms energy: -605.483707 where: bonds (distance) C4'-P energy: -112.502 bonds (distance) P-C4' energy: -114.223 flat angles C4'-P-C4' energy: -122.931 flat angles P-C4'-P energy: -83.317 tors. eta vs tors. theta energy: -172.512 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: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2110.589633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.589633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.760474 (E_RNA) where: Base-Base interactions energy: -1508.270 where: short stacking energy: -623.712 Base-Backbone interact. energy: -3.344 local terms energy: -607.146209 where: bonds (distance) C4'-P energy: -103.740 bonds (distance) P-C4' energy: -113.184 flat angles C4'-P-C4' energy: -128.746 flat angles P-C4'-P energy: -90.896 tors. eta vs tors. theta energy: -170.581 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2090.585007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.585007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.313081 (E_RNA) where: Base-Base interactions energy: -1497.972 where: short stacking energy: -640.878 Base-Backbone interact. energy: -2.806 local terms energy: -591.534643 where: bonds (distance) C4'-P energy: -104.546 bonds (distance) P-C4' energy: -104.550 flat angles C4'-P-C4' energy: -122.932 flat angles P-C4'-P energy: -79.810 tors. eta vs tors. theta energy: -179.698 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2021.953666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.953666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.784400 (E_RNA) where: Base-Base interactions energy: -1480.122 where: short stacking energy: -597.453 Base-Backbone interact. energy: -0.551 local terms energy: -546.111324 where: bonds (distance) C4'-P energy: -89.281 bonds (distance) P-C4' energy: -93.850 flat angles C4'-P-C4' energy: -117.374 flat angles P-C4'-P energy: -73.413 tors. eta vs tors. theta energy: -172.193 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1952.735399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.735399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.559568 (E_RNA) where: Base-Base interactions energy: -1410.533 where: short stacking energy: -576.623 Base-Backbone interact. energy: -3.148 local terms energy: -542.878916 where: bonds (distance) C4'-P energy: -95.642 bonds (distance) P-C4' energy: -99.409 flat angles C4'-P-C4' energy: -114.273 flat angles P-C4'-P energy: -75.866 tors. eta vs tors. theta energy: -157.690 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: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1900.196679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.196679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.149082 (E_RNA) where: Base-Base interactions energy: -1405.971 where: short stacking energy: -555.516 Base-Backbone interact. energy: 0.288 local terms energy: -498.465997 where: bonds (distance) C4'-P energy: -85.133 bonds (distance) P-C4' energy: -76.704 flat angles C4'-P-C4' energy: -113.472 flat angles P-C4'-P energy: -78.168 tors. eta vs tors. theta energy: -144.990 Dist. restrs. and SS energy: 3.952 (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: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1714.259903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.259903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.221226 (E_RNA) where: Base-Base interactions energy: -1245.221 where: short stacking energy: -541.121 Base-Backbone interact. energy: -0.799 local terms energy: -477.201468 where: bonds (distance) C4'-P energy: -93.016 bonds (distance) P-C4' energy: -76.703 flat angles C4'-P-C4' energy: -103.771 flat angles P-C4'-P energy: -61.747 tors. eta vs tors. theta energy: -141.964 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: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1669.047755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.047755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.727505 (E_RNA) where: Base-Base interactions energy: -1212.842 where: short stacking energy: -508.963 Base-Backbone interact. energy: -4.836 local terms energy: -459.049598 where: bonds (distance) C4'-P energy: -79.525 bonds (distance) P-C4' energy: -78.332 flat angles C4'-P-C4' energy: -114.364 flat angles P-C4'-P energy: -62.964 tors. eta vs tors. theta energy: -123.866 Dist. restrs. and SS energy: 7.680 (S_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: 285 Temperature: 1.300000 Total energy: -1644.946092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.946092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.322818 (E_RNA) where: Base-Base interactions energy: -1199.632 where: short stacking energy: -510.070 Base-Backbone interact. energy: -3.345 local terms energy: -449.346033 where: bonds (distance) C4'-P energy: -85.524 bonds (distance) P-C4' energy: -91.340 flat angles C4'-P-C4' energy: -93.398 flat angles P-C4'-P energy: -60.145 tors. eta vs tors. theta energy: -118.939 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1546.672011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.672011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.391374 (E_RNA) where: Base-Base interactions energy: -1104.091 where: short stacking energy: -457.903 Base-Backbone interact. energy: -0.304 local terms energy: -450.996221 where: bonds (distance) C4'-P energy: -100.865 bonds (distance) P-C4' energy: -84.858 flat angles C4'-P-C4' energy: -97.809 flat angles P-C4'-P energy: -62.356 tors. eta vs tors. theta energy: -105.108 Dist. restrs. and SS energy: 8.719 (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: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2134.969648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.969648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.271079 (E_RNA) where: Base-Base interactions energy: -1542.099 where: short stacking energy: -627.155 Base-Backbone interact. energy: -1.773 local terms energy: -599.398795 where: bonds (distance) C4'-P energy: -116.395 bonds (distance) P-C4' energy: -109.225 flat angles C4'-P-C4' energy: -131.358 flat angles P-C4'-P energy: -80.729 tors. eta vs tors. theta energy: -161.692 Dist. restrs. and SS energy: 8.301 (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: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2165.689117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.689117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.171560 (E_RNA) where: Base-Base interactions energy: -1539.524 where: short stacking energy: -642.122 Base-Backbone interact. energy: -0.851 local terms energy: -627.796278 where: bonds (distance) C4'-P energy: -109.504 bonds (distance) P-C4' energy: -119.490 flat angles C4'-P-C4' energy: -133.622 flat angles P-C4'-P energy: -83.844 tors. eta vs tors. theta energy: -181.336 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2062.359636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.359636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.854906 (E_RNA) where: Base-Base interactions energy: -1456.015 where: short stacking energy: -597.188 Base-Backbone interact. energy: -3.105 local terms energy: -603.734519 where: bonds (distance) C4'-P energy: -109.774 bonds (distance) P-C4' energy: -105.900 flat angles C4'-P-C4' energy: -125.295 flat angles P-C4'-P energy: -95.363 tors. eta vs tors. theta energy: -167.403 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: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2016.175055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.175055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.260817 (E_RNA) where: Base-Base interactions energy: -1450.431 where: short stacking energy: -618.463 Base-Backbone interact. energy: -4.741 local terms energy: -570.088587 where: bonds (distance) C4'-P energy: -99.001 bonds (distance) P-C4' energy: -105.458 flat angles C4'-P-C4' energy: -118.020 flat angles P-C4'-P energy: -73.162 tors. eta vs tors. theta energy: -174.448 Dist. restrs. and SS energy: 9.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1972.246950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.246950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.792426 (E_RNA) where: Base-Base interactions energy: -1422.238 where: short stacking energy: -589.244 Base-Backbone interact. energy: -1.184 local terms energy: -554.370160 where: bonds (distance) C4'-P energy: -92.178 bonds (distance) P-C4' energy: -107.254 flat angles C4'-P-C4' energy: -124.149 flat angles P-C4'-P energy: -80.133 tors. eta vs tors. theta energy: -150.656 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1912.687496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.687496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.297887 (E_RNA) where: Base-Base interactions energy: -1388.147 where: short stacking energy: -555.067 Base-Backbone interact. energy: -2.536 local terms energy: -524.615045 where: bonds (distance) C4'-P energy: -95.695 bonds (distance) P-C4' energy: -101.067 flat angles C4'-P-C4' energy: -115.811 flat angles P-C4'-P energy: -69.448 tors. eta vs tors. theta energy: -142.594 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1770.221301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.221301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.574050 (E_RNA) where: Base-Base interactions energy: -1262.807 where: short stacking energy: -534.206 Base-Backbone interact. energy: 4.728 local terms energy: -525.495149 where: bonds (distance) C4'-P energy: -112.802 bonds (distance) P-C4' energy: -89.466 flat angles C4'-P-C4' energy: -108.803 flat angles P-C4'-P energy: -66.735 tors. eta vs tors. theta energy: -147.689 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: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1659.470337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.470337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.829502 (E_RNA) where: Base-Base interactions energy: -1197.125 where: short stacking energy: -500.738 Base-Backbone interact. energy: 2.541 local terms energy: -478.245534 where: bonds (distance) C4'-P energy: -80.941 bonds (distance) P-C4' energy: -85.785 flat angles C4'-P-C4' energy: -103.366 flat angles P-C4'-P energy: -79.675 tors. eta vs tors. theta energy: -128.479 Dist. restrs. and SS energy: 13.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1612.481203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.481203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.065950 (E_RNA) where: Base-Base interactions energy: -1171.131 where: short stacking energy: -476.141 Base-Backbone interact. energy: -1.907 local terms energy: -451.027979 where: bonds (distance) C4'-P energy: -77.955 bonds (distance) P-C4' energy: -92.796 flat angles C4'-P-C4' energy: -102.791 flat angles P-C4'-P energy: -62.743 tors. eta vs tors. theta energy: -114.744 Dist. restrs. and SS energy: 11.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1523.144394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.144394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.258002 (E_RNA) where: Base-Base interactions energy: -1102.585 where: short stacking energy: -463.900 Base-Backbone interact. energy: -1.963 local terms energy: -425.710100 where: bonds (distance) C4'-P energy: -75.695 bonds (distance) P-C4' energy: -85.656 flat angles C4'-P-C4' energy: -94.282 flat angles P-C4'-P energy: -52.886 tors. eta vs tors. theta energy: -117.191 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2156.933487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.933487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.197273 (E_RNA) where: Base-Base interactions energy: -1526.885 where: short stacking energy: -640.702 Base-Backbone interact. energy: -0.325 local terms energy: -637.987315 where: bonds (distance) C4'-P energy: -108.968 bonds (distance) P-C4' energy: -123.645 flat angles C4'-P-C4' energy: -125.047 flat angles P-C4'-P energy: -103.659 tors. eta vs tors. theta energy: -176.668 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: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2172.478840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.478840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.462029 (E_RNA) where: Base-Base interactions energy: -1585.918 where: short stacking energy: -667.013 Base-Backbone interact. energy: -1.614 local terms energy: -586.929667 where: bonds (distance) C4'-P energy: -95.762 bonds (distance) P-C4' energy: -101.464 flat angles C4'-P-C4' energy: -124.265 flat angles P-C4'-P energy: -84.700 tors. eta vs tors. theta energy: -180.738 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2080.149251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.149251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.837250 (E_RNA) where: Base-Base interactions energy: -1501.411 where: short stacking energy: -632.466 Base-Backbone interact. energy: -2.086 local terms energy: -578.340172 where: bonds (distance) C4'-P energy: -96.237 bonds (distance) P-C4' energy: -121.357 flat angles C4'-P-C4' energy: -108.658 flat angles P-C4'-P energy: -82.940 tors. eta vs tors. theta energy: -169.148 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2028.006657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.006657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.760960 (E_RNA) where: Base-Base interactions energy: -1468.346 where: short stacking energy: -605.452 Base-Backbone interact. energy: -0.933 local terms energy: -563.482314 where: bonds (distance) C4'-P energy: -93.335 bonds (distance) P-C4' energy: -116.854 flat angles C4'-P-C4' energy: -121.271 flat angles P-C4'-P energy: -72.024 tors. eta vs tors. theta energy: -159.999 Dist. restrs. and SS energy: 4.754 (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: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1982.333533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.333533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.811909 (E_RNA) where: Base-Base interactions energy: -1466.221 where: short stacking energy: -602.634 Base-Backbone interact. energy: -0.337 local terms energy: -520.254279 where: bonds (distance) C4'-P energy: -87.626 bonds (distance) P-C4' energy: -96.492 flat angles C4'-P-C4' energy: -99.773 flat angles P-C4'-P energy: -78.964 tors. eta vs tors. theta energy: -157.399 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1855.289689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.289689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.648653 (E_RNA) where: Base-Base interactions energy: -1347.633 where: short stacking energy: -552.691 Base-Backbone interact. energy: 1.507 local terms energy: -514.522879 where: bonds (distance) C4'-P energy: -83.667 bonds (distance) P-C4' energy: -106.348 flat angles C4'-P-C4' energy: -120.365 flat angles P-C4'-P energy: -72.301 tors. eta vs tors. theta energy: -131.841 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1750.694261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.694261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.627256 (E_RNA) where: Base-Base interactions energy: -1256.462 where: short stacking energy: -532.211 Base-Backbone interact. energy: -1.147 local terms energy: -505.018689 where: bonds (distance) C4'-P energy: -82.898 bonds (distance) P-C4' energy: -102.433 flat angles C4'-P-C4' energy: -120.165 flat angles P-C4'-P energy: -57.422 tors. eta vs tors. theta energy: -142.100 Dist. restrs. and SS energy: 11.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1679.175748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.175748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.032953 (E_RNA) where: Base-Base interactions energy: -1182.655 where: short stacking energy: -483.451 Base-Backbone interact. energy: -1.912 local terms energy: -506.465317 where: bonds (distance) C4'-P energy: -96.629 bonds (distance) P-C4' energy: -91.176 flat angles C4'-P-C4' energy: -119.018 flat angles P-C4'-P energy: -86.467 tors. eta vs tors. theta energy: -113.175 Dist. restrs. and SS energy: 11.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1604.608593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.608593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.143830 (E_RNA) where: Base-Base interactions energy: -1149.345 where: short stacking energy: -490.420 Base-Backbone interact. energy: -0.778 local terms energy: -462.020907 where: bonds (distance) C4'-P energy: -85.899 bonds (distance) P-C4' energy: -81.795 flat angles C4'-P-C4' energy: -105.477 flat angles P-C4'-P energy: -59.686 tors. eta vs tors. theta energy: -129.164 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1520.935629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.935629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.408726 (E_RNA) where: Base-Base interactions energy: -1085.774 where: short stacking energy: -449.430 Base-Backbone interact. energy: -1.559 local terms energy: -448.075969 where: bonds (distance) C4'-P energy: -89.848 bonds (distance) P-C4' energy: -90.891 flat angles C4'-P-C4' energy: -103.607 flat angles P-C4'-P energy: -60.095 tors. eta vs tors. theta energy: -103.636 Dist. restrs. and SS energy: 14.473 (S_DIST_RNA) chem. 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: -2207.533788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.533788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.331404 (E_RNA) where: Base-Base interactions energy: -1574.777 where: short stacking energy: -660.608 Base-Backbone interact. energy: -3.583 local terms energy: -631.972181 where: bonds (distance) C4'-P energy: -123.486 bonds (distance) P-C4' energy: -114.987 flat angles C4'-P-C4' energy: -132.822 flat angles P-C4'-P energy: -75.992 tors. eta vs tors. theta energy: -184.685 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2109.829399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.829399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.178031 (E_RNA) where: Base-Base interactions energy: -1514.679 where: short stacking energy: -618.105 Base-Backbone interact. energy: -2.193 local terms energy: -601.305208 where: bonds (distance) C4'-P energy: -112.999 bonds (distance) P-C4' energy: -107.045 flat angles C4'-P-C4' energy: -130.550 flat angles P-C4'-P energy: -85.886 tors. eta vs tors. theta energy: -164.826 Dist. restrs. and SS energy: 8.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2098.692409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.692409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.082749 (E_RNA) where: Base-Base interactions energy: -1514.195 where: short stacking energy: -621.977 Base-Backbone interact. energy: -2.100 local terms energy: -583.787019 where: bonds (distance) C4'-P energy: -100.894 bonds (distance) P-C4' energy: -108.124 flat angles C4'-P-C4' energy: -113.688 flat angles P-C4'-P energy: -88.980 tors. eta vs tors. theta energy: -172.100 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2014.186061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.186061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.671722 (E_RNA) where: Base-Base interactions energy: -1442.183 where: short stacking energy: -614.219 Base-Backbone interact. energy: 1.777 local terms energy: -577.265002 where: bonds (distance) C4'-P energy: -110.370 bonds (distance) P-C4' energy: -103.941 flat angles C4'-P-C4' energy: -125.883 flat angles P-C4'-P energy: -74.402 tors. eta vs tors. theta energy: -162.669 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1976.985705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.985705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.304545 (E_RNA) where: Base-Base interactions energy: -1446.044 where: short stacking energy: -588.209 Base-Backbone interact. energy: -4.580 local terms energy: -533.681386 where: bonds (distance) C4'-P energy: -98.618 bonds (distance) P-C4' energy: -101.346 flat angles C4'-P-C4' energy: -112.307 flat angles P-C4'-P energy: -60.822 tors. eta vs tors. theta energy: -160.588 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1852.039046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.039046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.625969 (E_RNA) where: Base-Base interactions energy: -1335.697 where: short stacking energy: -526.820 Base-Backbone interact. energy: -3.304 local terms energy: -517.624951 where: bonds (distance) C4'-P energy: -83.916 bonds (distance) P-C4' energy: -106.064 flat angles C4'-P-C4' energy: -110.540 flat angles P-C4'-P energy: -83.457 tors. eta vs tors. theta energy: -133.647 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1751.537161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.537161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.467108 (E_RNA) where: Base-Base interactions energy: -1235.685 where: short stacking energy: -530.332 Base-Backbone interact. energy: -1.047 local terms energy: -523.734391 where: bonds (distance) C4'-P energy: -92.461 bonds (distance) P-C4' energy: -99.722 flat angles C4'-P-C4' energy: -109.978 flat angles P-C4'-P energy: -66.530 tors. eta vs tors. theta energy: -155.043 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: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1733.988900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.988900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.789430 (E_RNA) where: Base-Base interactions energy: -1265.369 where: short stacking energy: -522.548 Base-Backbone interact. energy: -1.804 local terms energy: -472.616239 where: bonds (distance) C4'-P energy: -71.314 bonds (distance) P-C4' energy: -82.406 flat angles C4'-P-C4' energy: -111.716 flat angles P-C4'-P energy: -68.716 tors. eta vs tors. theta energy: -138.465 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: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1612.240239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.240239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.587753 (E_RNA) where: Base-Base interactions energy: -1169.949 where: short stacking energy: -470.146 Base-Backbone interact. energy: 0.316 local terms energy: -451.954780 where: bonds (distance) C4'-P energy: -75.339 bonds (distance) P-C4' energy: -95.509 flat angles C4'-P-C4' energy: -101.182 flat angles P-C4'-P energy: -64.230 tors. eta vs tors. theta energy: -115.694 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1510.326289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.326289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.397111 (E_RNA) where: Base-Base interactions energy: -1078.536 where: short stacking energy: -457.042 Base-Backbone interact. energy: -1.354 local terms energy: -453.507539 where: bonds (distance) C4'-P energy: -74.996 bonds (distance) P-C4' energy: -100.476 flat angles C4'-P-C4' energy: -84.751 flat angles P-C4'-P energy: -73.192 tors. eta vs tors. theta energy: -120.094 Dist. restrs. and SS energy: 23.071 (S_DIST_RNA) chem. 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: -2187.267205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.267205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.684586 (E_RNA) where: Base-Base interactions energy: -1568.072 where: short stacking energy: -633.432 Base-Backbone interact. energy: -3.667 local terms energy: -617.944986 where: bonds (distance) C4'-P energy: -100.571 bonds (distance) P-C4' energy: -125.533 flat angles C4'-P-C4' energy: -119.540 flat angles P-C4'-P energy: -89.389 tors. eta vs tors. theta energy: -182.912 Dist. restrs. and SS energy: 2.417 (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: 289 Temperature: 0.950000 Total energy: -2092.473488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.473488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.814674 (E_RNA) where: Base-Base interactions energy: -1506.004 where: short stacking energy: -635.536 Base-Backbone interact. energy: -2.639 local terms energy: -589.171859 where: bonds (distance) C4'-P energy: -100.955 bonds (distance) P-C4' energy: -104.265 flat angles C4'-P-C4' energy: -132.332 flat angles P-C4'-P energy: -86.044 tors. eta vs tors. theta energy: -165.576 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2113.552849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.552849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.738500 (E_RNA) where: Base-Base interactions energy: -1514.498 where: short stacking energy: -635.706 Base-Backbone interact. energy: -3.758 local terms energy: -596.483001 where: bonds (distance) C4'-P energy: -82.717 bonds (distance) P-C4' energy: -114.174 flat angles C4'-P-C4' energy: -132.148 flat angles P-C4'-P energy: -88.507 tors. eta vs tors. theta energy: -178.937 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1996.925749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.925749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.438840 (E_RNA) where: Base-Base interactions energy: -1443.785 where: short stacking energy: -611.584 Base-Backbone interact. energy: -0.587 local terms energy: -556.066840 where: bonds (distance) C4'-P energy: -89.255 bonds (distance) P-C4' energy: -101.070 flat angles C4'-P-C4' energy: -124.770 flat angles P-C4'-P energy: -83.853 tors. eta vs tors. theta energy: -157.119 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1963.389753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.389753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.508589 (E_RNA) where: Base-Base interactions energy: -1433.246 where: short stacking energy: -600.853 Base-Backbone interact. energy: -2.578 local terms energy: -535.684656 where: bonds (distance) C4'-P energy: -97.362 bonds (distance) P-C4' energy: -106.219 flat angles C4'-P-C4' energy: -127.318 flat angles P-C4'-P energy: -53.426 tors. eta vs tors. theta energy: -151.360 Dist. restrs. and SS energy: 8.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1855.685389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.685389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.173456 (E_RNA) where: Base-Base interactions energy: -1355.368 where: short stacking energy: -533.166 Base-Backbone interact. energy: -0.039 local terms energy: -508.766105 where: bonds (distance) C4'-P energy: -99.292 bonds (distance) P-C4' energy: -97.794 flat angles C4'-P-C4' energy: -109.138 flat angles P-C4'-P energy: -60.370 tors. eta vs tors. theta energy: -142.172 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: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1764.778404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.778404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.806621 (E_RNA) where: Base-Base interactions energy: -1254.894 where: short stacking energy: -560.610 Base-Backbone interact. energy: -2.499 local terms energy: -516.413024 where: bonds (distance) C4'-P energy: -88.698 bonds (distance) P-C4' energy: -90.714 flat angles C4'-P-C4' energy: -118.989 flat angles P-C4'-P energy: -70.148 tors. eta vs tors. theta energy: -147.865 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1677.536638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.536638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.785509 (E_RNA) where: Base-Base interactions energy: -1199.788 where: short stacking energy: -478.202 Base-Backbone interact. energy: -3.003 local terms energy: -478.994910 where: bonds (distance) C4'-P energy: -93.555 bonds (distance) P-C4' energy: -89.973 flat angles C4'-P-C4' energy: -95.318 flat angles P-C4'-P energy: -67.648 tors. eta vs tors. theta energy: -132.501 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1589.402022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.402022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.627911 (E_RNA) where: Base-Base interactions energy: -1143.864 where: short stacking energy: -478.258 Base-Backbone interact. energy: -3.004 local terms energy: -457.759204 where: bonds (distance) C4'-P energy: -90.257 bonds (distance) P-C4' energy: -92.967 flat angles C4'-P-C4' energy: -96.541 flat angles P-C4'-P energy: -60.905 tors. eta vs tors. theta energy: -117.088 Dist. restrs. and SS energy: 15.226 (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: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1525.676471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.676471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.635948 (E_RNA) where: Base-Base interactions energy: -1070.351 where: short stacking energy: -430.481 Base-Backbone interact. energy: 0.857 local terms energy: -469.141184 where: bonds (distance) C4'-P energy: -85.576 bonds (distance) P-C4' energy: -101.611 flat angles C4'-P-C4' energy: -107.745 flat angles P-C4'-P energy: -65.191 tors. eta vs tors. theta energy: -109.018 Dist. restrs. and SS energy: 12.959 (S_DIST_RNA) chem. 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: -2190.869674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.869674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.598471 (E_RNA) where: Base-Base interactions energy: -1588.556 where: short stacking energy: -653.773 Base-Backbone interact. energy: -2.509 local terms energy: -601.533736 where: bonds (distance) C4'-P energy: -114.855 bonds (distance) P-C4' energy: -93.306 flat angles C4'-P-C4' energy: -124.217 flat angles P-C4'-P energy: -98.321 tors. eta vs tors. theta energy: -170.835 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2135.870001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.870001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.386328 (E_RNA) where: Base-Base interactions energy: -1540.068 where: short stacking energy: -645.664 Base-Backbone interact. energy: -0.099 local terms energy: -605.219590 where: bonds (distance) C4'-P energy: -109.438 bonds (distance) P-C4' energy: -111.232 flat angles C4'-P-C4' energy: -141.770 flat angles P-C4'-P energy: -75.513 tors. eta vs tors. theta energy: -167.266 Dist. restrs. and SS energy: 9.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2134.252874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.252874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.270400 (E_RNA) where: Base-Base interactions energy: -1539.528 where: short stacking energy: -657.040 Base-Backbone interact. energy: -4.254 local terms energy: -592.489204 where: bonds (distance) C4'-P energy: -95.133 bonds (distance) P-C4' energy: -107.592 flat angles C4'-P-C4' energy: -131.766 flat angles P-C4'-P energy: -78.282 tors. eta vs tors. theta energy: -179.716 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2019.418903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.418903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.534547 (E_RNA) where: Base-Base interactions energy: -1471.727 where: short stacking energy: -599.475 Base-Backbone interact. energy: 2.183 local terms energy: -554.990088 where: bonds (distance) C4'-P energy: -83.691 bonds (distance) P-C4' energy: -108.262 flat angles C4'-P-C4' energy: -123.424 flat angles P-C4'-P energy: -77.122 tors. eta vs tors. theta energy: -162.490 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1977.090264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.090264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.175950 (E_RNA) where: Base-Base interactions energy: -1418.546 where: short stacking energy: -581.996 Base-Backbone interact. energy: -0.191 local terms energy: -564.439034 where: bonds (distance) C4'-P energy: -105.590 bonds (distance) P-C4' energy: -97.016 flat angles C4'-P-C4' energy: -126.786 flat angles P-C4'-P energy: -76.822 tors. eta vs tors. theta energy: -158.224 Dist. restrs. and SS energy: 6.086 (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: 290 Temperature: 1.150000 Total energy: -1837.718735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.718735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.806506 (E_RNA) where: Base-Base interactions energy: -1324.093 where: short stacking energy: -538.795 Base-Backbone interact. energy: -2.901 local terms energy: -513.812385 where: bonds (distance) C4'-P energy: -86.926 bonds (distance) P-C4' energy: -88.360 flat angles C4'-P-C4' energy: -123.609 flat angles P-C4'-P energy: -72.444 tors. eta vs tors. theta energy: -142.473 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1720.314055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.314055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.592152 (E_RNA) where: Base-Base interactions energy: -1228.244 where: short stacking energy: -533.992 Base-Backbone interact. energy: -1.200 local terms energy: -499.148103 where: bonds (distance) C4'-P energy: -90.782 bonds (distance) P-C4' energy: -92.681 flat angles C4'-P-C4' energy: -114.047 flat angles P-C4'-P energy: -53.812 tors. eta vs tors. theta energy: -147.826 Dist. restrs. and SS energy: 8.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1624.207555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.207555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.533909 (E_RNA) where: Base-Base interactions energy: -1172.956 where: short stacking energy: -482.881 Base-Backbone interact. energy: -2.640 local terms energy: -457.937814 where: bonds (distance) C4'-P energy: -78.002 bonds (distance) P-C4' energy: -80.749 flat angles C4'-P-C4' energy: -112.545 flat angles P-C4'-P energy: -59.312 tors. eta vs tors. theta energy: -127.330 Dist. restrs. and SS energy: 9.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1590.864067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.864067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.936217 (E_RNA) where: Base-Base interactions energy: -1139.565 where: short stacking energy: -481.894 Base-Backbone interact. energy: -2.772 local terms energy: -461.598440 where: bonds (distance) C4'-P energy: -93.410 bonds (distance) P-C4' energy: -92.957 flat angles C4'-P-C4' energy: -107.099 flat angles P-C4'-P energy: -55.166 tors. eta vs tors. theta energy: -112.967 Dist. restrs. and SS energy: 13.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1491.219331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.219331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.591392 (E_RNA) where: Base-Base interactions energy: -1064.190 where: short stacking energy: -460.694 Base-Backbone interact. energy: -0.197 local terms energy: -445.204733 where: bonds (distance) C4'-P energy: -84.486 bonds (distance) P-C4' energy: -91.321 flat angles C4'-P-C4' energy: -101.448 flat angles P-C4'-P energy: -58.181 tors. eta vs tors. theta energy: -109.769 Dist. restrs. and SS energy: 18.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2205.035274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.035274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.996033 (E_RNA) where: Base-Base interactions energy: -1585.912 where: short stacking energy: -656.561 Base-Backbone interact. energy: -1.257 local terms energy: -618.827262 where: bonds (distance) C4'-P energy: -109.069 bonds (distance) P-C4' energy: -106.889 flat angles C4'-P-C4' energy: -132.659 flat angles P-C4'-P energy: -93.085 tors. eta vs tors. theta energy: -177.125 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2125.660073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.660073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.590359 (E_RNA) where: Base-Base interactions energy: -1535.700 where: short stacking energy: -635.381 Base-Backbone interact. energy: -1.687 local terms energy: -597.203237 where: bonds (distance) C4'-P energy: -111.400 bonds (distance) P-C4' energy: -109.399 flat angles C4'-P-C4' energy: -129.571 flat angles P-C4'-P energy: -81.666 tors. eta vs tors. theta energy: -165.167 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: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2093.971458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.971458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.790556 (E_RNA) where: Base-Base interactions energy: -1513.705 where: short stacking energy: -651.461 Base-Backbone interact. energy: -4.084 local terms energy: -579.001378 where: bonds (distance) C4'-P energy: -99.945 bonds (distance) P-C4' energy: -98.202 flat angles C4'-P-C4' energy: -129.911 flat angles P-C4'-P energy: -76.762 tors. eta vs tors. theta energy: -174.181 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2027.959063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.959063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.044400 (E_RNA) where: Base-Base interactions energy: -1452.682 where: short stacking energy: -617.529 Base-Backbone interact. energy: -1.860 local terms energy: -582.502427 where: bonds (distance) C4'-P energy: -116.434 bonds (distance) P-C4' energy: -106.069 flat angles C4'-P-C4' energy: -121.909 flat angles P-C4'-P energy: -67.118 tors. eta vs tors. theta energy: -170.973 Dist. restrs. and SS energy: 9.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1967.682013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.682013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.376426 (E_RNA) where: Base-Base interactions energy: -1427.795 where: short stacking energy: -583.794 Base-Backbone interact. energy: -2.497 local terms energy: -550.084367 where: bonds (distance) C4'-P energy: -98.506 bonds (distance) P-C4' energy: -103.510 flat angles C4'-P-C4' energy: -111.974 flat angles P-C4'-P energy: -77.416 tors. eta vs tors. theta energy: -158.678 Dist. restrs. and SS energy: 12.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1829.246222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.246222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.849276 (E_RNA) where: Base-Base interactions energy: -1316.932 where: short stacking energy: -527.709 Base-Backbone interact. energy: -4.111 local terms energy: -513.805979 where: bonds (distance) C4'-P energy: -92.136 bonds (distance) P-C4' energy: -99.656 flat angles C4'-P-C4' energy: -115.846 flat angles P-C4'-P energy: -69.069 tors. eta vs tors. theta energy: -137.100 Dist. restrs. and SS energy: 5.603 (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: 291 Temperature: 1.200000 Total energy: -1738.212311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.212311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.004941 (E_RNA) where: Base-Base interactions energy: -1209.973 where: short stacking energy: -488.874 Base-Backbone interact. energy: -3.521 local terms energy: -534.510715 where: bonds (distance) C4'-P energy: -88.971 bonds (distance) P-C4' energy: -121.491 flat angles C4'-P-C4' energy: -108.009 flat angles P-C4'-P energy: -66.626 tors. eta vs tors. theta energy: -149.414 Dist. restrs. and SS energy: 9.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1626.772011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.772011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.631496 (E_RNA) where: Base-Base interactions energy: -1145.319 where: short stacking energy: -473.819 Base-Backbone interact. energy: -0.613 local terms energy: -489.698904 where: bonds (distance) C4'-P energy: -94.434 bonds (distance) P-C4' energy: -87.841 flat angles C4'-P-C4' energy: -116.912 flat angles P-C4'-P energy: -66.754 tors. eta vs tors. theta energy: -123.758 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: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1609.830330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.830330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.730754 (E_RNA) where: Base-Base interactions energy: -1163.692 where: short stacking energy: -472.313 Base-Backbone interact. energy: -1.895 local terms energy: -451.143657 where: bonds (distance) C4'-P energy: -94.897 bonds (distance) P-C4' energy: -80.590 flat angles C4'-P-C4' energy: -103.384 flat angles P-C4'-P energy: -51.137 tors. eta vs tors. theta energy: -121.135 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1488.228074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.228074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.170364 (E_RNA) where: Base-Base interactions energy: -1064.251 where: short stacking energy: -467.508 Base-Backbone interact. energy: -4.638 local terms energy: -434.281516 where: bonds (distance) C4'-P energy: -81.205 bonds (distance) P-C4' energy: -80.778 flat angles C4'-P-C4' energy: -100.888 flat angles P-C4'-P energy: -60.734 tors. eta vs tors. theta energy: -110.677 Dist. restrs. and SS energy: 14.942 (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: 292 Temperature: 0.900000 Total energy: -2212.414831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.414831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.034677 (E_RNA) where: Base-Base interactions energy: -1569.585 where: short stacking energy: -644.437 Base-Backbone interact. energy: -1.851 local terms energy: -642.598868 where: bonds (distance) C4'-P energy: -114.672 bonds (distance) P-C4' energy: -119.476 flat angles C4'-P-C4' energy: -128.894 flat angles P-C4'-P energy: -97.307 tors. eta vs tors. theta energy: -182.250 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2115.147570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.147570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.200598 (E_RNA) where: Base-Base interactions energy: -1514.283 where: short stacking energy: -622.876 Base-Backbone interact. energy: -2.102 local terms energy: -606.815481 where: bonds (distance) C4'-P energy: -108.533 bonds (distance) P-C4' energy: -120.020 flat angles C4'-P-C4' energy: -132.595 flat angles P-C4'-P energy: -83.134 tors. eta vs tors. theta energy: -162.533 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2097.643327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.643327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.823879 (E_RNA) where: Base-Base interactions energy: -1496.243 where: short stacking energy: -619.604 Base-Backbone interact. energy: -2.049 local terms energy: -600.531521 where: bonds (distance) C4'-P energy: -108.190 bonds (distance) P-C4' energy: -109.685 flat angles C4'-P-C4' energy: -126.829 flat angles P-C4'-P energy: -87.865 tors. eta vs tors. theta energy: -167.963 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2046.901779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.901779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.422214 (E_RNA) where: Base-Base interactions energy: -1467.973 where: short stacking energy: -623.558 Base-Backbone interact. energy: -1.208 local terms energy: -584.240909 where: bonds (distance) C4'-P energy: -111.537 bonds (distance) P-C4' energy: -99.382 flat angles C4'-P-C4' energy: -134.488 flat angles P-C4'-P energy: -81.499 tors. eta vs tors. theta energy: -157.334 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: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1957.712639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.712639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.681607 (E_RNA) where: Base-Base interactions energy: -1411.865 where: short stacking energy: -584.431 Base-Backbone interact. energy: 1.165 local terms energy: -555.981575 where: bonds (distance) C4'-P energy: -95.144 bonds (distance) P-C4' energy: -113.821 flat angles C4'-P-C4' energy: -115.190 flat angles P-C4'-P energy: -74.964 tors. eta vs tors. theta energy: -156.863 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: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1895.455869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.455869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.756503 (E_RNA) where: Base-Base interactions energy: -1381.984 where: short stacking energy: -571.660 Base-Backbone interact. energy: -1.676 local terms energy: -515.096770 where: bonds (distance) C4'-P energy: -97.909 bonds (distance) P-C4' energy: -90.897 flat angles C4'-P-C4' energy: -115.720 flat angles P-C4'-P energy: -68.049 tors. eta vs tors. theta energy: -142.521 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1699.846392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.846392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.487658 (E_RNA) where: Base-Base interactions energy: -1210.050 where: short stacking energy: -510.458 Base-Backbone interact. energy: -1.438 local terms energy: -497.999815 where: bonds (distance) C4'-P energy: -102.214 bonds (distance) P-C4' energy: -92.420 flat angles C4'-P-C4' energy: -104.668 flat angles P-C4'-P energy: -69.033 tors. eta vs tors. theta energy: -129.664 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: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1666.347058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.347058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.903052 (E_RNA) where: Base-Base interactions energy: -1207.561 where: short stacking energy: -497.103 Base-Backbone interact. energy: 3.127 local terms energy: -473.469421 where: bonds (distance) C4'-P energy: -82.305 bonds (distance) P-C4' energy: -89.713 flat angles C4'-P-C4' energy: -111.537 flat angles P-C4'-P energy: -57.603 tors. eta vs tors. theta energy: -132.312 Dist. restrs. and SS energy: 11.556 (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: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1652.235691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.235691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.768844 (E_RNA) where: Base-Base interactions energy: -1195.587 where: short stacking energy: -501.204 Base-Backbone interact. energy: 4.386 local terms energy: -473.567595 where: bonds (distance) C4'-P energy: -89.739 bonds (distance) P-C4' energy: -88.540 flat angles C4'-P-C4' energy: -97.918 flat angles P-C4'-P energy: -71.289 tors. eta vs tors. theta energy: -126.082 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: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1528.630783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.630783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.204757 (E_RNA) where: Base-Base interactions energy: -1110.265 where: short stacking energy: -452.549 Base-Backbone interact. energy: -0.693 local terms energy: -424.246848 where: bonds (distance) C4'-P energy: -89.742 bonds (distance) P-C4' energy: -73.106 flat angles C4'-P-C4' energy: -92.664 flat angles P-C4'-P energy: -56.354 tors. eta vs tors. theta energy: -112.381 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2193.326193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.326193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.780255 (E_RNA) where: Base-Base interactions energy: -1567.307 where: short stacking energy: -649.061 Base-Backbone interact. energy: -2.077 local terms energy: -626.396200 where: bonds (distance) C4'-P energy: -112.515 bonds (distance) P-C4' energy: -114.779 flat angles C4'-P-C4' energy: -131.444 flat angles P-C4'-P energy: -93.833 tors. eta vs tors. theta energy: -173.826 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: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2126.303003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.303003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.177522 (E_RNA) where: Base-Base interactions energy: -1531.871 where: short stacking energy: -628.891 Base-Backbone interact. energy: -0.768 local terms energy: -602.538511 where: bonds (distance) C4'-P energy: -101.462 bonds (distance) P-C4' energy: -117.620 flat angles C4'-P-C4' energy: -124.217 flat angles P-C4'-P energy: -87.857 tors. eta vs tors. theta energy: -171.383 Dist. restrs. and SS energy: 8.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2061.693842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.693842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.609867 (E_RNA) where: Base-Base interactions energy: -1478.354 where: short stacking energy: -604.086 Base-Backbone interact. energy: -2.408 local terms energy: -582.848125 where: bonds (distance) C4'-P energy: -87.253 bonds (distance) P-C4' energy: -110.365 flat angles C4'-P-C4' energy: -128.934 flat angles P-C4'-P energy: -85.962 tors. eta vs tors. theta energy: -170.334 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1993.929014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.929014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.039558 (E_RNA) where: Base-Base interactions energy: -1446.794 where: short stacking energy: -568.819 Base-Backbone interact. energy: -2.798 local terms energy: -548.447236 where: bonds (distance) C4'-P energy: -86.855 bonds (distance) P-C4' energy: -111.510 flat angles C4'-P-C4' energy: -116.061 flat angles P-C4'-P energy: -83.187 tors. eta vs tors. theta energy: -150.832 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1965.432352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.432352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.269413 (E_RNA) where: Base-Base interactions energy: -1406.897 where: short stacking energy: -569.980 Base-Backbone interact. energy: -5.723 local terms energy: -558.649204 where: bonds (distance) C4'-P energy: -93.283 bonds (distance) P-C4' energy: -106.523 flat angles C4'-P-C4' energy: -119.560 flat angles P-C4'-P energy: -79.837 tors. eta vs tors. theta energy: -159.446 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1830.588873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.588873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.555170 (E_RNA) where: Base-Base interactions energy: -1344.044 where: short stacking energy: -536.640 Base-Backbone interact. energy: 4.200 local terms energy: -494.711934 where: bonds (distance) C4'-P energy: -95.273 bonds (distance) P-C4' energy: -100.310 flat angles C4'-P-C4' energy: -99.672 flat angles P-C4'-P energy: -72.324 tors. eta vs tors. theta energy: -127.134 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: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1725.970691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.970691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.313539 (E_RNA) where: Base-Base interactions energy: -1224.488 where: short stacking energy: -522.309 Base-Backbone interact. energy: -0.626 local terms energy: -510.199997 where: bonds (distance) C4'-P energy: -97.503 bonds (distance) P-C4' energy: -96.263 flat angles C4'-P-C4' energy: -111.111 flat angles P-C4'-P energy: -67.652 tors. eta vs tors. theta energy: -137.671 Dist. restrs. and SS energy: 9.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1656.054600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.054600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.609541 (E_RNA) where: Base-Base interactions energy: -1182.921 where: short stacking energy: -475.248 Base-Backbone interact. energy: -1.866 local terms energy: -480.822559 where: bonds (distance) C4'-P energy: -102.663 bonds (distance) P-C4' energy: -80.783 flat angles C4'-P-C4' energy: -110.325 flat angles P-C4'-P energy: -59.715 tors. eta vs tors. theta energy: -127.335 Dist. restrs. and SS energy: 9.555 (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: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1619.119160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.119160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.590117 (E_RNA) where: Base-Base interactions energy: -1153.738 where: short stacking energy: -474.746 Base-Backbone interact. energy: -0.179 local terms energy: -472.673540 where: bonds (distance) C4'-P energy: -82.701 bonds (distance) P-C4' energy: -86.899 flat angles C4'-P-C4' energy: -115.457 flat angles P-C4'-P energy: -62.545 tors. eta vs tors. theta energy: -125.071 Dist. restrs. and SS energy: 7.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1542.381303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.381303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.218293 (E_RNA) where: Base-Base interactions energy: -1086.084 where: short stacking energy: -454.705 Base-Backbone interact. energy: -0.226 local terms energy: -463.907740 where: bonds (distance) C4'-P energy: -78.911 bonds (distance) P-C4' energy: -98.842 flat angles C4'-P-C4' energy: -98.103 flat angles P-C4'-P energy: -70.851 tors. eta vs tors. theta energy: -117.199 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2179.195403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.195403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.113944 (E_RNA) where: Base-Base interactions energy: -1568.196 where: short stacking energy: -652.067 Base-Backbone interact. energy: -2.922 local terms energy: -609.995614 where: bonds (distance) C4'-P energy: -109.015 bonds (distance) P-C4' energy: -113.121 flat angles C4'-P-C4' energy: -124.992 flat angles P-C4'-P energy: -84.862 tors. eta vs tors. theta energy: -178.005 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2135.588923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.588923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.740018 (E_RNA) where: Base-Base interactions energy: -1546.723 where: short stacking energy: -632.925 Base-Backbone interact. energy: -2.193 local terms energy: -594.823382 where: bonds (distance) C4'-P energy: -107.129 bonds (distance) P-C4' energy: -111.436 flat angles C4'-P-C4' energy: -120.063 flat angles P-C4'-P energy: -85.925 tors. eta vs tors. theta energy: -170.270 Dist. restrs. and SS energy: 8.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2060.117478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.117478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.421077 (E_RNA) where: Base-Base interactions energy: -1491.279 where: short stacking energy: -616.042 Base-Backbone interact. energy: -1.739 local terms energy: -572.402793 where: bonds (distance) C4'-P energy: -105.452 bonds (distance) P-C4' energy: -102.562 flat angles C4'-P-C4' energy: -118.811 flat angles P-C4'-P energy: -77.367 tors. eta vs tors. theta energy: -168.211 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2004.494060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.494060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.338843 (E_RNA) where: Base-Base interactions energy: -1443.148 where: short stacking energy: -601.886 Base-Backbone interact. energy: -1.520 local terms energy: -570.670682 where: bonds (distance) C4'-P energy: -104.637 bonds (distance) P-C4' energy: -106.331 flat angles C4'-P-C4' energy: -117.594 flat angles P-C4'-P energy: -85.908 tors. eta vs tors. theta energy: -156.201 Dist. restrs. and SS energy: 10.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -2028.463924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.463924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.811087 (E_RNA) where: Base-Base interactions energy: -1463.009 where: short stacking energy: -606.390 Base-Backbone interact. energy: 0.856 local terms energy: -572.657946 where: bonds (distance) C4'-P energy: -97.052 bonds (distance) P-C4' energy: -109.491 flat angles C4'-P-C4' energy: -118.770 flat angles P-C4'-P energy: -75.717 tors. eta vs tors. theta energy: -171.628 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1833.930396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.930396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.811870 (E_RNA) where: Base-Base interactions energy: -1323.151 where: short stacking energy: -531.286 Base-Backbone interact. energy: 0.687 local terms energy: -518.347448 where: bonds (distance) C4'-P energy: -91.943 bonds (distance) P-C4' energy: -100.792 flat angles C4'-P-C4' energy: -119.180 flat angles P-C4'-P energy: -79.368 tors. eta vs tors. theta energy: -127.064 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1757.368638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.368638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.842090 (E_RNA) where: Base-Base interactions energy: -1246.127 where: short stacking energy: -511.944 Base-Backbone interact. energy: -2.894 local terms energy: -518.821051 where: bonds (distance) C4'-P energy: -89.738 bonds (distance) P-C4' energy: -105.167 flat angles C4'-P-C4' energy: -113.962 flat angles P-C4'-P energy: -77.912 tors. eta vs tors. theta energy: -132.042 Dist. restrs. and SS energy: 10.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1622.812115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.812115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.438002 (E_RNA) where: Base-Base interactions energy: -1146.751 where: short stacking energy: -461.929 Base-Backbone interact. energy: -1.482 local terms energy: -480.205338 where: bonds (distance) C4'-P energy: -68.708 bonds (distance) P-C4' energy: -104.605 flat angles C4'-P-C4' energy: -111.097 flat angles P-C4'-P energy: -73.434 tors. eta vs tors. theta energy: -122.361 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1587.448417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.448417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.022061 (E_RNA) where: Base-Base interactions energy: -1153.570 where: short stacking energy: -482.854 Base-Backbone interact. energy: -0.704 local terms energy: -449.748608 where: bonds (distance) C4'-P energy: -81.522 bonds (distance) P-C4' energy: -70.328 flat angles C4'-P-C4' energy: -110.972 flat angles P-C4'-P energy: -66.011 tors. eta vs tors. theta energy: -120.916 Dist. restrs. and SS energy: 16.574 (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: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1584.292053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.292053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.985680 (E_RNA) where: Base-Base interactions energy: -1146.503 where: short stacking energy: -469.715 Base-Backbone interact. energy: 0.906 local terms energy: -445.388209 where: bonds (distance) C4'-P energy: -86.546 bonds (distance) P-C4' energy: -74.351 flat angles C4'-P-C4' energy: -97.230 flat angles P-C4'-P energy: -79.549 tors. eta vs tors. theta energy: -107.712 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2198.710292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.710292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.738146 (E_RNA) where: Base-Base interactions energy: -1571.744 where: short stacking energy: -633.971 Base-Backbone interact. energy: -1.763 local terms energy: -627.231424 where: bonds (distance) C4'-P energy: -108.896 bonds (distance) P-C4' energy: -119.410 flat angles C4'-P-C4' energy: -126.872 flat angles P-C4'-P energy: -92.674 tors. eta vs tors. theta energy: -179.378 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2132.603338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.603338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.186226 (E_RNA) where: Base-Base interactions energy: -1549.389 where: short stacking energy: -630.592 Base-Backbone interact. energy: -0.213 local terms energy: -591.584407 where: bonds (distance) C4'-P energy: -110.779 bonds (distance) P-C4' energy: -111.345 flat angles C4'-P-C4' energy: -126.944 flat angles P-C4'-P energy: -77.343 tors. eta vs tors. theta energy: -165.174 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2041.383759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.383759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.784444 (E_RNA) where: Base-Base interactions energy: -1479.937 where: short stacking energy: -605.858 Base-Backbone interact. energy: 0.027 local terms energy: -565.874455 where: bonds (distance) C4'-P energy: -85.825 bonds (distance) P-C4' energy: -104.136 flat angles C4'-P-C4' energy: -111.948 flat angles P-C4'-P energy: -95.515 tors. eta vs tors. theta energy: -168.451 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: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2017.033255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.033255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.882539 (E_RNA) where: Base-Base interactions energy: -1430.997 where: short stacking energy: -589.037 Base-Backbone interact. energy: 1.475 local terms energy: -593.360184 where: bonds (distance) C4'-P energy: -108.565 bonds (distance) P-C4' energy: -109.154 flat angles C4'-P-C4' energy: -131.491 flat angles P-C4'-P energy: -82.284 tors. eta vs tors. theta energy: -161.866 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1941.041055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.041055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.357390 (E_RNA) where: Base-Base interactions energy: -1433.947 where: short stacking energy: -568.646 Base-Backbone interact. energy: 0.424 local terms energy: -512.834673 where: bonds (distance) C4'-P energy: -89.022 bonds (distance) P-C4' energy: -88.335 flat angles C4'-P-C4' energy: -105.627 flat angles P-C4'-P energy: -73.013 tors. eta vs tors. theta energy: -156.838 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1857.837803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.837803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.421869 (E_RNA) where: Base-Base interactions energy: -1358.553 where: short stacking energy: -564.891 Base-Backbone interact. energy: -3.861 local terms energy: -500.007228 where: bonds (distance) C4'-P energy: -98.075 bonds (distance) P-C4' energy: -73.760 flat angles C4'-P-C4' energy: -115.813 flat angles P-C4'-P energy: -68.207 tors. eta vs tors. theta energy: -144.153 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: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1750.834882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.834882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.514669 (E_RNA) where: Base-Base interactions energy: -1250.612 where: short stacking energy: -533.225 Base-Backbone interact. energy: -2.069 local terms energy: -505.834211 where: bonds (distance) C4'-P energy: -89.225 bonds (distance) P-C4' energy: -99.963 flat angles C4'-P-C4' energy: -110.627 flat angles P-C4'-P energy: -72.019 tors. eta vs tors. theta energy: -134.001 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1634.713976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.713976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.738167 (E_RNA) where: Base-Base interactions energy: -1188.598 where: short stacking energy: -483.827 Base-Backbone interact. energy: -3.888 local terms energy: -450.252878 where: bonds (distance) C4'-P energy: -73.112 bonds (distance) P-C4' energy: -82.521 flat angles C4'-P-C4' energy: -103.239 flat angles P-C4'-P energy: -80.587 tors. eta vs tors. theta energy: -110.793 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1555.357986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.357986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.731672 (E_RNA) where: Base-Base interactions energy: -1100.951 where: short stacking energy: -454.713 Base-Backbone interact. energy: -1.793 local terms energy: -458.987530 where: bonds (distance) C4'-P energy: -88.921 bonds (distance) P-C4' energy: -88.198 flat angles C4'-P-C4' energy: -97.310 flat angles P-C4'-P energy: -64.311 tors. eta vs tors. theta energy: -120.248 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1503.991657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.991657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.087981 (E_RNA) where: Base-Base interactions energy: -1107.906 where: short stacking energy: -443.644 Base-Backbone interact. energy: 0.398 local terms energy: -404.580312 where: bonds (distance) C4'-P energy: -71.005 bonds (distance) P-C4' energy: -89.585 flat angles C4'-P-C4' energy: -93.314 flat angles P-C4'-P energy: -49.764 tors. eta vs tors. theta energy: -100.912 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: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2183.048892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.048892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.980828 (E_RNA) where: Base-Base interactions energy: -1572.083 where: short stacking energy: -631.385 Base-Backbone interact. energy: -4.510 local terms energy: -609.387720 where: bonds (distance) C4'-P energy: -110.741 bonds (distance) P-C4' energy: -119.700 flat angles C4'-P-C4' energy: -123.045 flat angles P-C4'-P energy: -86.440 tors. eta vs tors. theta energy: -169.462 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2181.176649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.176649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.264104 (E_RNA) where: Base-Base interactions energy: -1573.296 where: short stacking energy: -656.121 Base-Backbone interact. energy: -2.672 local terms energy: -612.296563 where: bonds (distance) C4'-P energy: -114.292 bonds (distance) P-C4' energy: -119.143 flat angles C4'-P-C4' energy: -118.965 flat angles P-C4'-P energy: -78.847 tors. eta vs tors. theta energy: -181.050 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -2090.041294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.041294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.422455 (E_RNA) where: Base-Base interactions energy: -1508.916 where: short stacking energy: -620.140 Base-Backbone interact. energy: -2.132 local terms energy: -584.374126 where: bonds (distance) C4'-P energy: -93.420 bonds (distance) P-C4' energy: -123.390 flat angles C4'-P-C4' energy: -115.864 flat angles P-C4'-P energy: -85.997 tors. eta vs tors. theta energy: -165.704 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2002.901476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.901476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.971858 (E_RNA) where: Base-Base interactions energy: -1445.342 where: short stacking energy: -605.331 Base-Backbone interact. energy: -3.998 local terms energy: -556.631970 where: bonds (distance) C4'-P energy: -110.940 bonds (distance) P-C4' energy: -96.151 flat angles C4'-P-C4' energy: -113.146 flat angles P-C4'-P energy: -67.114 tors. eta vs tors. theta energy: -169.282 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1949.701431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.701431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.444404 (E_RNA) where: Base-Base interactions energy: -1436.394 where: short stacking energy: -586.392 Base-Backbone interact. energy: -1.900 local terms energy: -515.149894 where: bonds (distance) C4'-P energy: -98.278 bonds (distance) P-C4' energy: -78.612 flat angles C4'-P-C4' energy: -117.835 flat angles P-C4'-P energy: -75.897 tors. eta vs tors. theta energy: -144.528 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1868.825096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.825096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.322190 (E_RNA) where: Base-Base interactions energy: -1365.981 where: short stacking energy: -560.777 Base-Backbone interact. energy: -0.612 local terms energy: -507.729527 where: bonds (distance) C4'-P energy: -86.568 bonds (distance) P-C4' energy: -70.852 flat angles C4'-P-C4' energy: -119.182 flat angles P-C4'-P energy: -84.272 tors. eta vs tors. theta energy: -146.856 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1732.335574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.335574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.150877 (E_RNA) where: Base-Base interactions energy: -1217.137 where: short stacking energy: -525.360 Base-Backbone interact. energy: -0.820 local terms energy: -525.193506 where: bonds (distance) C4'-P energy: -94.414 bonds (distance) P-C4' energy: -103.832 flat angles C4'-P-C4' energy: -111.393 flat angles P-C4'-P energy: -68.690 tors. eta vs tors. theta energy: -146.865 Dist. restrs. and SS energy: 10.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1644.062029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.062029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.680812 (E_RNA) where: Base-Base interactions energy: -1192.673 where: short stacking energy: -492.311 Base-Backbone interact. energy: 0.994 local terms energy: -462.002066 where: bonds (distance) C4'-P energy: -92.778 bonds (distance) P-C4' energy: -85.058 flat angles C4'-P-C4' energy: -97.538 flat angles P-C4'-P energy: -66.199 tors. eta vs tors. theta energy: -120.429 Dist. restrs. and SS energy: 9.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1606.820886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.820886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.279198 (E_RNA) where: Base-Base interactions energy: -1185.004 where: short stacking energy: -486.987 Base-Backbone interact. energy: -2.645 local terms energy: -424.630313 where: bonds (distance) C4'-P energy: -76.819 bonds (distance) P-C4' energy: -86.348 flat angles C4'-P-C4' energy: -99.929 flat angles P-C4'-P energy: -51.820 tors. eta vs tors. theta energy: -109.715 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1500.476735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.476735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.400944 (E_RNA) where: Base-Base interactions energy: -1081.597 where: short stacking energy: -440.963 Base-Backbone interact. energy: -0.632 local terms energy: -426.172133 where: bonds (distance) C4'-P energy: -74.354 bonds (distance) P-C4' energy: -68.658 flat angles C4'-P-C4' energy: -105.151 flat angles P-C4'-P energy: -64.054 tors. eta vs tors. theta energy: -113.956 Dist. restrs. and SS energy: 7.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2169.168697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.168697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.047599 (E_RNA) where: Base-Base interactions energy: -1566.227 where: short stacking energy: -646.039 Base-Backbone interact. energy: 1.014 local terms energy: -605.835075 where: bonds (distance) C4'-P energy: -108.254 bonds (distance) P-C4' energy: -112.897 flat angles C4'-P-C4' energy: -129.569 flat angles P-C4'-P energy: -79.753 tors. eta vs tors. theta energy: -175.362 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2216.341708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.341708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.353743 (E_RNA) where: Base-Base interactions energy: -1603.474 where: short stacking energy: -654.121 Base-Backbone interact. energy: -1.458 local terms energy: -618.421300 where: bonds (distance) C4'-P energy: -104.787 bonds (distance) P-C4' energy: -116.024 flat angles C4'-P-C4' energy: -133.782 flat angles P-C4'-P energy: -71.963 tors. eta vs tors. theta energy: -191.865 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: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2087.906539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.906539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.076434 (E_RNA) where: Base-Base interactions energy: -1513.252 where: short stacking energy: -638.443 Base-Backbone interact. energy: -1.273 local terms energy: -580.551519 where: bonds (distance) C4'-P energy: -98.103 bonds (distance) P-C4' energy: -108.615 flat angles C4'-P-C4' energy: -133.213 flat angles P-C4'-P energy: -69.646 tors. eta vs tors. theta energy: -170.975 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2001.393979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.393979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.257074 (E_RNA) where: Base-Base interactions energy: -1438.727 where: short stacking energy: -591.900 Base-Backbone interact. energy: -2.076 local terms energy: -562.453181 where: bonds (distance) C4'-P energy: -100.522 bonds (distance) P-C4' energy: -100.370 flat angles C4'-P-C4' energy: -118.974 flat angles P-C4'-P energy: -80.886 tors. eta vs tors. theta energy: -161.702 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: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1953.943611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.943611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.616626 (E_RNA) where: Base-Base interactions energy: -1393.780 where: short stacking energy: -577.592 Base-Backbone interact. energy: 0.517 local terms energy: -570.354167 where: bonds (distance) C4'-P energy: -87.250 bonds (distance) P-C4' energy: -116.761 flat angles C4'-P-C4' energy: -117.623 flat angles P-C4'-P energy: -88.763 tors. eta vs tors. theta energy: -159.957 Dist. restrs. and SS energy: 9.673 (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: 297 Temperature: 1.150000 Total energy: -1833.178626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.178626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.403155 (E_RNA) where: Base-Base interactions energy: -1295.595 where: short stacking energy: -533.383 Base-Backbone interact. energy: -2.352 local terms energy: -538.456664 where: bonds (distance) C4'-P energy: -78.038 bonds (distance) P-C4' energy: -115.599 flat angles C4'-P-C4' energy: -118.272 flat angles P-C4'-P energy: -78.429 tors. eta vs tors. theta energy: -148.119 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: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1709.272341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.272341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.020562 (E_RNA) where: Base-Base interactions energy: -1227.644 where: short stacking energy: -509.992 Base-Backbone interact. energy: -1.392 local terms energy: -490.984647 where: bonds (distance) C4'-P energy: -89.153 bonds (distance) P-C4' energy: -96.339 flat angles C4'-P-C4' energy: -116.574 flat angles P-C4'-P energy: -67.957 tors. eta vs tors. theta energy: -120.962 Dist. restrs. and SS energy: 10.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1665.489109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.489109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.845804 (E_RNA) where: Base-Base interactions energy: -1212.240 where: short stacking energy: -496.293 Base-Backbone interact. energy: -0.119 local terms energy: -458.487230 where: bonds (distance) C4'-P energy: -86.129 bonds (distance) P-C4' energy: -82.759 flat angles C4'-P-C4' energy: -100.205 flat angles P-C4'-P energy: -72.347 tors. eta vs tors. theta energy: -117.048 Dist. restrs. and SS energy: 5.357 (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: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1609.655047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.655047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.340069 (E_RNA) where: Base-Base interactions energy: -1137.967 where: short stacking energy: -481.408 Base-Backbone interact. energy: -1.627 local terms energy: -478.745484 where: bonds (distance) C4'-P energy: -79.253 bonds (distance) P-C4' energy: -71.419 flat angles C4'-P-C4' energy: -113.639 flat angles P-C4'-P energy: -80.054 tors. eta vs tors. theta energy: -134.380 Dist. restrs. and SS energy: 8.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1536.840890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.840890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.070923 (E_RNA) where: Base-Base interactions energy: -1121.473 where: short stacking energy: -445.190 Base-Backbone interact. energy: 1.285 local terms energy: -429.882825 where: bonds (distance) C4'-P energy: -71.596 bonds (distance) P-C4' energy: -87.843 flat angles C4'-P-C4' energy: -105.516 flat angles P-C4'-P energy: -65.989 tors. eta vs tors. theta energy: -98.939 Dist. restrs. and SS energy: 13.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2230.900864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.900864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.843265 (E_RNA) where: Base-Base interactions energy: -1595.836 where: short stacking energy: -661.797 Base-Backbone interact. energy: 0.390 local terms energy: -644.397469 where: bonds (distance) C4'-P energy: -114.178 bonds (distance) P-C4' energy: -101.387 flat angles C4'-P-C4' energy: -142.126 flat angles P-C4'-P energy: -91.458 tors. eta vs tors. theta energy: -195.249 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: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2163.980741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.980741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.830914 (E_RNA) where: Base-Base interactions energy: -1572.558 where: short stacking energy: -634.428 Base-Backbone interact. energy: -4.949 local terms energy: -589.323274 where: bonds (distance) C4'-P energy: -110.089 bonds (distance) P-C4' energy: -101.829 flat angles C4'-P-C4' energy: -123.485 flat angles P-C4'-P energy: -82.052 tors. eta vs tors. theta energy: -171.868 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2062.958904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.958904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.700646 (E_RNA) where: Base-Base interactions energy: -1472.190 where: short stacking energy: -625.359 Base-Backbone interact. energy: -1.817 local terms energy: -596.693605 where: bonds (distance) C4'-P energy: -96.118 bonds (distance) P-C4' energy: -110.575 flat angles C4'-P-C4' energy: -132.030 flat angles P-C4'-P energy: -84.212 tors. eta vs tors. theta energy: -173.759 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1988.730162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.730162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.079888 (E_RNA) where: Base-Base interactions energy: -1403.783 where: short stacking energy: -597.931 Base-Backbone interact. energy: -0.666 local terms energy: -586.631367 where: bonds (distance) C4'-P energy: -111.958 bonds (distance) P-C4' energy: -110.839 flat angles C4'-P-C4' energy: -118.125 flat angles P-C4'-P energy: -83.088 tors. eta vs tors. theta energy: -162.620 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: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1968.807352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.807352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.301366 (E_RNA) where: Base-Base interactions energy: -1415.376 where: short stacking energy: -572.036 Base-Backbone interact. energy: -1.116 local terms energy: -557.808942 where: bonds (distance) C4'-P energy: -105.272 bonds (distance) P-C4' energy: -99.284 flat angles C4'-P-C4' energy: -118.448 flat angles P-C4'-P energy: -77.333 tors. eta vs tors. theta energy: -157.472 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: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1806.210318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.210318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.404086 (E_RNA) where: Base-Base interactions energy: -1308.059 where: short stacking energy: -554.337 Base-Backbone interact. energy: -2.570 local terms energy: -500.774805 where: bonds (distance) C4'-P energy: -92.230 bonds (distance) P-C4' energy: -78.136 flat angles C4'-P-C4' energy: -113.110 flat angles P-C4'-P energy: -78.864 tors. eta vs tors. theta energy: -138.435 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1706.815689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.815689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.863056 (E_RNA) where: Base-Base interactions energy: -1242.351 where: short stacking energy: -510.014 Base-Backbone interact. energy: -0.868 local terms energy: -475.643597 where: bonds (distance) C4'-P energy: -76.992 bonds (distance) P-C4' energy: -100.714 flat angles C4'-P-C4' energy: -104.369 flat angles P-C4'-P energy: -66.248 tors. eta vs tors. theta energy: -127.320 Dist. restrs. and SS energy: 12.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1660.631422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.631422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.502530 (E_RNA) where: Base-Base interactions energy: -1201.492 where: short stacking energy: -483.683 Base-Backbone interact. energy: -0.404 local terms energy: -468.606253 where: bonds (distance) C4'-P energy: -104.578 bonds (distance) P-C4' energy: -84.321 flat angles C4'-P-C4' energy: -106.559 flat angles P-C4'-P energy: -70.334 tors. eta vs tors. theta energy: -102.815 Dist. restrs. and SS energy: 9.871 (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: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1596.764454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.764454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.993459 (E_RNA) where: Base-Base interactions energy: -1155.189 where: short stacking energy: -479.391 Base-Backbone interact. energy: 3.605 local terms energy: -457.409000 where: bonds (distance) C4'-P energy: -97.497 bonds (distance) P-C4' energy: -91.727 flat angles C4'-P-C4' energy: -106.483 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -126.111 Dist. restrs. and SS energy: 12.229 (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: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1494.858759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.858759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.672972 (E_RNA) where: Base-Base interactions energy: -1048.347 where: short stacking energy: -439.474 Base-Backbone interact. energy: -2.545 local terms energy: -458.780867 where: bonds (distance) C4'-P energy: -68.324 bonds (distance) P-C4' energy: -107.585 flat angles C4'-P-C4' energy: -100.012 flat angles P-C4'-P energy: -68.258 tors. eta vs tors. theta energy: -114.602 Dist. restrs. and SS energy: 14.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2218.990924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.990924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.379031 (E_RNA) where: Base-Base interactions energy: -1591.385 where: short stacking energy: -646.260 Base-Backbone interact. energy: -0.186 local terms energy: -634.807574 where: bonds (distance) C4'-P energy: -112.666 bonds (distance) P-C4' energy: -117.670 flat angles C4'-P-C4' energy: -128.234 flat angles P-C4'-P energy: -93.598 tors. eta vs tors. theta energy: -182.640 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2161.108633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.108633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.895423 (E_RNA) where: Base-Base interactions energy: -1573.310 where: short stacking energy: -636.384 Base-Backbone interact. energy: -3.396 local terms energy: -586.189831 where: bonds (distance) C4'-P energy: -100.068 bonds (distance) P-C4' energy: -110.489 flat angles C4'-P-C4' energy: -122.027 flat angles P-C4'-P energy: -80.109 tors. eta vs tors. theta energy: -173.497 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2052.918618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.918618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.239033 (E_RNA) where: Base-Base interactions energy: -1504.576 where: short stacking energy: -617.272 Base-Backbone interact. energy: -1.339 local terms energy: -553.324433 where: bonds (distance) C4'-P energy: -98.130 bonds (distance) P-C4' energy: -94.092 flat angles C4'-P-C4' energy: -120.254 flat angles P-C4'-P energy: -76.421 tors. eta vs tors. theta energy: -164.428 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2009.456760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.456760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.178552 (E_RNA) where: Base-Base interactions energy: -1446.991 where: short stacking energy: -580.737 Base-Backbone interact. energy: -1.634 local terms energy: -566.553187 where: bonds (distance) C4'-P energy: -100.096 bonds (distance) P-C4' energy: -102.716 flat angles C4'-P-C4' energy: -124.077 flat angles P-C4'-P energy: -87.341 tors. eta vs tors. theta energy: -152.323 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1946.837423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.837423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.856011 (E_RNA) where: Base-Base interactions energy: -1388.045 where: short stacking energy: -595.760 Base-Backbone interact. energy: 0.865 local terms energy: -560.676733 where: bonds (distance) C4'-P energy: -93.016 bonds (distance) P-C4' energy: -115.278 flat angles C4'-P-C4' energy: -123.650 flat angles P-C4'-P energy: -71.830 tors. eta vs tors. theta energy: -156.902 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: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1838.713510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.713510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.987464 (E_RNA) where: Base-Base interactions energy: -1328.475 where: short stacking energy: -556.148 Base-Backbone interact. energy: -0.868 local terms energy: -516.644737 where: bonds (distance) C4'-P energy: -91.985 bonds (distance) P-C4' energy: -101.017 flat angles C4'-P-C4' energy: -105.214 flat angles P-C4'-P energy: -77.034 tors. eta vs tors. theta energy: -141.395 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1671.975390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.975390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.493150 (E_RNA) where: Base-Base interactions energy: -1203.387 where: short stacking energy: -517.467 Base-Backbone interact. energy: -1.195 local terms energy: -481.910624 where: bonds (distance) C4'-P energy: -76.931 bonds (distance) P-C4' energy: -96.496 flat angles C4'-P-C4' energy: -107.672 flat angles P-C4'-P energy: -68.105 tors. eta vs tors. theta energy: -132.707 Dist. restrs. and SS energy: 14.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1631.519614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.519614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.316780 (E_RNA) where: Base-Base interactions energy: -1185.455 where: short stacking energy: -507.618 Base-Backbone interact. energy: 12.076 local terms energy: -472.937542 where: bonds (distance) C4'-P energy: -82.338 bonds (distance) P-C4' energy: -93.449 flat angles C4'-P-C4' energy: -112.764 flat angles P-C4'-P energy: -60.047 tors. eta vs tors. theta energy: -124.339 Dist. restrs. and SS energy: 14.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1616.849884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.849884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.374264 (E_RNA) where: Base-Base interactions energy: -1173.732 where: short stacking energy: -501.824 Base-Backbone interact. energy: 1.944 local terms energy: -455.586008 where: bonds (distance) C4'-P energy: -83.576 bonds (distance) P-C4' energy: -85.458 flat angles C4'-P-C4' energy: -95.490 flat angles P-C4'-P energy: -65.158 tors. eta vs tors. theta energy: -125.905 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: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1538.539345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.539345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.988673 (E_RNA) where: Base-Base interactions energy: -1092.008 where: short stacking energy: -457.047 Base-Backbone interact. energy: 2.344 local terms energy: -456.324422 where: bonds (distance) C4'-P energy: -76.062 bonds (distance) P-C4' energy: -105.550 flat angles C4'-P-C4' energy: -103.730 flat angles P-C4'-P energy: -62.338 tors. eta vs tors. theta energy: -108.645 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2221.627464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.627464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.235354 (E_RNA) where: Base-Base interactions energy: -1599.653 where: short stacking energy: -655.782 Base-Backbone interact. energy: -3.020 local terms energy: -623.562187 where: bonds (distance) C4'-P energy: -116.215 bonds (distance) P-C4' energy: -116.793 flat angles C4'-P-C4' energy: -125.333 flat angles P-C4'-P energy: -88.501 tors. eta vs tors. theta energy: -176.721 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2197.836604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.836604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.288539 (E_RNA) where: Base-Base interactions energy: -1601.924 where: short stacking energy: -681.221 Base-Backbone interact. energy: -0.510 local terms energy: -596.854940 where: bonds (distance) C4'-P energy: -105.620 bonds (distance) P-C4' energy: -99.354 flat angles C4'-P-C4' energy: -127.118 flat angles P-C4'-P energy: -85.280 tors. eta vs tors. theta energy: -179.482 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2134.964342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.964342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.563947 (E_RNA) where: Base-Base interactions energy: -1547.771 where: short stacking energy: -624.891 Base-Backbone interact. energy: -3.234 local terms energy: -588.559081 where: bonds (distance) C4'-P energy: -100.987 bonds (distance) P-C4' energy: -106.936 flat angles C4'-P-C4' energy: -126.420 flat angles P-C4'-P energy: -85.696 tors. eta vs tors. theta energy: -168.520 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2058.580418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.580418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.948750 (E_RNA) where: Base-Base interactions energy: -1487.573 where: short stacking energy: -636.830 Base-Backbone interact. energy: -2.823 local terms energy: -576.553247 where: bonds (distance) C4'-P energy: -96.528 bonds (distance) P-C4' energy: -118.988 flat angles C4'-P-C4' energy: -117.831 flat angles P-C4'-P energy: -70.406 tors. eta vs tors. theta energy: -172.799 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1936.164213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.164213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.996438 (E_RNA) where: Base-Base interactions energy: -1362.221 where: short stacking energy: -583.163 Base-Backbone interact. energy: -2.846 local terms energy: -574.929400 where: bonds (distance) C4'-P energy: -109.307 bonds (distance) P-C4' energy: -100.993 flat angles C4'-P-C4' energy: -131.309 flat angles P-C4'-P energy: -80.432 tors. eta vs tors. theta energy: -152.888 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: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1833.398585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.398585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.595354 (E_RNA) where: Base-Base interactions energy: -1322.467 where: short stacking energy: -546.521 Base-Backbone interact. energy: 0.283 local terms energy: -521.410833 where: bonds (distance) C4'-P energy: -101.905 bonds (distance) P-C4' energy: -94.602 flat angles C4'-P-C4' energy: -121.269 flat angles P-C4'-P energy: -66.386 tors. eta vs tors. theta energy: -137.249 Dist. restrs. and SS energy: 10.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1731.689364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.689364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.402731 (E_RNA) where: Base-Base interactions energy: -1248.894 where: short stacking energy: -530.040 Base-Backbone interact. energy: -2.290 local terms energy: -485.219187 where: bonds (distance) C4'-P energy: -86.628 bonds (distance) P-C4' energy: -78.532 flat angles C4'-P-C4' energy: -110.943 flat angles P-C4'-P energy: -80.125 tors. eta vs tors. theta energy: -128.992 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1696.151455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.151455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.519453 (E_RNA) where: Base-Base interactions energy: -1213.653 where: short stacking energy: -504.004 Base-Backbone interact. energy: -1.766 local terms energy: -490.100844 where: bonds (distance) C4'-P energy: -93.361 bonds (distance) P-C4' energy: -95.410 flat angles C4'-P-C4' energy: -104.343 flat angles P-C4'-P energy: -72.864 tors. eta vs tors. theta energy: -124.123 Dist. restrs. and SS energy: 9.368 (S_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: 300 Temperature: 1.300000 Total energy: -1657.913021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.913021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.787143 (E_RNA) where: Base-Base interactions energy: -1191.901 where: short stacking energy: -516.127 Base-Backbone interact. energy: -1.035 local terms energy: -477.851308 where: bonds (distance) C4'-P energy: -79.082 bonds (distance) P-C4' energy: -94.665 flat angles C4'-P-C4' energy: -94.692 flat angles P-C4'-P energy: -68.554 tors. eta vs tors. theta energy: -140.858 Dist. restrs. and SS energy: 12.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1495.257295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.257295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.858105 (E_RNA) where: Base-Base interactions energy: -1071.263 where: short stacking energy: -446.261 Base-Backbone interact. energy: 5.422 local terms energy: -442.017734 where: bonds (distance) C4'-P energy: -86.600 bonds (distance) P-C4' energy: -84.922 flat angles C4'-P-C4' energy: -102.078 flat angles P-C4'-P energy: -70.381 tors. eta vs tors. theta energy: -98.036 Dist. restrs. and SS energy: 12.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2212.389764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.389764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.541627 (E_RNA) where: Base-Base interactions energy: -1591.698 where: short stacking energy: -651.491 Base-Backbone interact. energy: 1.096 local terms energy: -626.939386 where: bonds (distance) C4'-P energy: -117.427 bonds (distance) P-C4' energy: -105.219 flat angles C4'-P-C4' energy: -128.218 flat angles P-C4'-P energy: -89.596 tors. eta vs tors. theta energy: -186.479 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2162.181476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.181476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.649286 (E_RNA) where: Base-Base interactions energy: -1547.854 where: short stacking energy: -636.869 Base-Backbone interact. energy: -3.444 local terms energy: -613.351065 where: bonds (distance) C4'-P energy: -108.916 bonds (distance) P-C4' energy: -117.498 flat angles C4'-P-C4' energy: -122.390 flat angles P-C4'-P energy: -84.122 tors. eta vs tors. theta energy: -180.425 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: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2148.978962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.978962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.337759 (E_RNA) where: Base-Base interactions energy: -1554.039 where: short stacking energy: -641.098 Base-Backbone interact. energy: -2.315 local terms energy: -599.982909 where: bonds (distance) C4'-P energy: -109.989 bonds (distance) P-C4' energy: -107.357 flat angles C4'-P-C4' energy: -131.537 flat angles P-C4'-P energy: -79.547 tors. eta vs tors. theta energy: -171.554 Dist. restrs. and SS energy: 7.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2007.744531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.744531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.825745 (E_RNA) where: Base-Base interactions energy: -1437.493 where: short stacking energy: -609.957 Base-Backbone interact. energy: -2.740 local terms energy: -573.593359 where: bonds (distance) C4'-P energy: -93.689 bonds (distance) P-C4' energy: -108.624 flat angles C4'-P-C4' energy: -122.668 flat angles P-C4'-P energy: -78.877 tors. eta vs tors. theta energy: -169.735 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1902.392102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.392102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.603484 (E_RNA) where: Base-Base interactions energy: -1377.620 where: short stacking energy: -586.140 Base-Backbone interact. energy: -0.814 local terms energy: -527.170147 where: bonds (distance) C4'-P energy: -103.480 bonds (distance) P-C4' energy: -89.398 flat angles C4'-P-C4' energy: -115.794 flat angles P-C4'-P energy: -73.905 tors. eta vs tors. theta energy: -144.593 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1849.697358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.697358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.951141 (E_RNA) where: Base-Base interactions energy: -1352.328 where: short stacking energy: -551.697 Base-Backbone interact. energy: -0.244 local terms energy: -500.379442 where: bonds (distance) C4'-P energy: -81.736 bonds (distance) P-C4' energy: -111.671 flat angles C4'-P-C4' energy: -106.321 flat angles P-C4'-P energy: -57.791 tors. eta vs tors. theta energy: -142.860 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1732.130646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.130646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.578576 (E_RNA) where: Base-Base interactions energy: -1220.966 where: short stacking energy: -512.038 Base-Backbone interact. energy: 2.425 local terms energy: -521.037835 where: bonds (distance) C4'-P energy: -99.837 bonds (distance) P-C4' energy: -100.633 flat angles C4'-P-C4' energy: -114.833 flat angles P-C4'-P energy: -71.696 tors. eta vs tors. theta energy: -134.039 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1675.773099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.773099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.741006 (E_RNA) where: Base-Base interactions energy: -1186.740 where: short stacking energy: -497.271 Base-Backbone interact. energy: 5.016 local terms energy: -501.017530 where: bonds (distance) C4'-P energy: -80.888 bonds (distance) P-C4' energy: -114.577 flat angles C4'-P-C4' energy: -101.099 flat angles P-C4'-P energy: -68.435 tors. eta vs tors. theta energy: -136.018 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1582.048079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.048079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.276958 (E_RNA) where: Base-Base interactions energy: -1129.081 where: short stacking energy: -465.594 Base-Backbone interact. energy: 3.730 local terms energy: -471.925311 where: bonds (distance) C4'-P energy: -71.705 bonds (distance) P-C4' energy: -89.055 flat angles C4'-P-C4' energy: -116.018 flat angles P-C4'-P energy: -65.926 tors. eta vs tors. theta energy: -129.221 Dist. restrs. and SS energy: 15.229 (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: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1499.935148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.935148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.388921 (E_RNA) where: Base-Base interactions energy: -1066.635 where: short stacking energy: -432.561 Base-Backbone interact. energy: -0.858 local terms energy: -439.896324 where: bonds (distance) C4'-P energy: -98.691 bonds (distance) P-C4' energy: -80.805 flat angles C4'-P-C4' energy: -104.034 flat angles P-C4'-P energy: -66.113 tors. eta vs tors. theta energy: -90.253 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2232.555576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.555576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.663663 (E_RNA) where: Base-Base interactions energy: -1613.851 where: short stacking energy: -673.073 Base-Backbone interact. energy: -1.726 local terms energy: -624.086935 where: bonds (distance) C4'-P energy: -116.059 bonds (distance) P-C4' energy: -105.486 flat angles C4'-P-C4' energy: -133.788 flat angles P-C4'-P energy: -89.061 tors. eta vs tors. theta energy: -179.693 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2178.289112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.289112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.783829 (E_RNA) where: Base-Base interactions energy: -1558.331 where: short stacking energy: -628.088 Base-Backbone interact. energy: -3.087 local terms energy: -620.365683 where: bonds (distance) C4'-P energy: -95.639 bonds (distance) P-C4' energy: -123.100 flat angles C4'-P-C4' energy: -139.448 flat angles P-C4'-P energy: -86.338 tors. eta vs tors. theta energy: -175.841 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2077.732783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.732783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.804640 (E_RNA) where: Base-Base interactions energy: -1496.644 where: short stacking energy: -613.723 Base-Backbone interact. energy: -2.217 local terms energy: -588.944003 where: bonds (distance) C4'-P energy: -100.288 bonds (distance) P-C4' energy: -114.509 flat angles C4'-P-C4' energy: -118.130 flat angles P-C4'-P energy: -85.661 tors. eta vs tors. theta energy: -170.356 Dist. restrs. and SS energy: 10.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2030.133462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.133462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.705638 (E_RNA) where: Base-Base interactions energy: -1476.054 where: short stacking energy: -617.092 Base-Backbone interact. energy: 0.274 local terms energy: -562.924803 where: bonds (distance) C4'-P energy: -91.403 bonds (distance) P-C4' energy: -104.036 flat angles C4'-P-C4' energy: -125.084 flat angles P-C4'-P energy: -76.644 tors. eta vs tors. theta energy: -165.759 Dist. restrs. and SS energy: 8.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1932.374502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.374502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.659291 (E_RNA) where: Base-Base interactions energy: -1373.618 where: short stacking energy: -562.543 Base-Backbone interact. energy: -2.108 local terms energy: -560.932983 where: bonds (distance) C4'-P energy: -106.304 bonds (distance) P-C4' energy: -109.911 flat angles C4'-P-C4' energy: -116.428 flat angles P-C4'-P energy: -81.643 tors. eta vs tors. theta energy: -146.646 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: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1847.098274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.098274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.415966 (E_RNA) where: Base-Base interactions energy: -1328.547 where: short stacking energy: -533.598 Base-Backbone interact. energy: 0.836 local terms energy: -522.705662 where: bonds (distance) C4'-P energy: -90.705 bonds (distance) P-C4' energy: -85.657 flat angles C4'-P-C4' energy: -125.273 flat angles P-C4'-P energy: -83.211 tors. eta vs tors. theta energy: -137.858 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1716.716369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.716369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.746484 (E_RNA) where: Base-Base interactions energy: -1236.452 where: short stacking energy: -515.198 Base-Backbone interact. energy: -5.271 local terms energy: -480.022726 where: bonds (distance) C4'-P energy: -84.864 bonds (distance) P-C4' energy: -94.996 flat angles C4'-P-C4' energy: -104.438 flat angles P-C4'-P energy: -66.329 tors. eta vs tors. theta energy: -129.395 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1671.725504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.725504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.956012 (E_RNA) where: Base-Base interactions energy: -1193.579 where: short stacking energy: -498.910 Base-Backbone interact. energy: -1.351 local terms energy: -490.026391 where: bonds (distance) C4'-P energy: -99.317 bonds (distance) P-C4' energy: -100.840 flat angles C4'-P-C4' energy: -102.594 flat angles P-C4'-P energy: -59.789 tors. eta vs tors. theta energy: -127.487 Dist. restrs. and SS energy: 13.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1556.262935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.262935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.414310 (E_RNA) where: Base-Base interactions energy: -1093.583 where: short stacking energy: -454.158 Base-Backbone interact. energy: 2.529 local terms energy: -475.360289 where: bonds (distance) C4'-P energy: -91.431 bonds (distance) P-C4' energy: -98.364 flat angles C4'-P-C4' energy: -101.203 flat angles P-C4'-P energy: -64.492 tors. eta vs tors. theta energy: -119.870 Dist. restrs. and SS energy: 10.151 (S_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: 302 Temperature: 1.350000 Total energy: -1566.218202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.218202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.604667 (E_RNA) where: Base-Base interactions energy: -1106.723 where: short stacking energy: -450.016 Base-Backbone interact. energy: 0.686 local terms energy: -471.566921 where: bonds (distance) C4'-P energy: -102.165 bonds (distance) P-C4' energy: -90.482 flat angles C4'-P-C4' energy: -111.298 flat angles P-C4'-P energy: -63.308 tors. eta vs tors. theta energy: -104.315 Dist. restrs. and SS energy: 11.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2224.085143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.085143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.956719 (E_RNA) where: Base-Base interactions energy: -1613.114 where: short stacking energy: -662.796 Base-Backbone interact. energy: -1.227 local terms energy: -616.616260 where: bonds (distance) C4'-P energy: -101.065 bonds (distance) P-C4' energy: -124.557 flat angles C4'-P-C4' energy: -128.188 flat angles P-C4'-P energy: -86.041 tors. eta vs tors. theta energy: -176.765 Dist. restrs. and SS energy: 6.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2161.376702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.376702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.873907 (E_RNA) where: Base-Base interactions energy: -1566.859 where: short stacking energy: -622.165 Base-Backbone interact. energy: 0.264 local terms energy: -597.279249 where: bonds (distance) C4'-P energy: -104.187 bonds (distance) P-C4' energy: -109.440 flat angles C4'-P-C4' energy: -125.589 flat angles P-C4'-P energy: -81.116 tors. eta vs tors. theta energy: -176.947 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2134.191685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.191685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.100091 (E_RNA) where: Base-Base interactions energy: -1555.603 where: short stacking energy: -638.194 Base-Backbone interact. energy: 0.589 local terms energy: -588.086731 where: bonds (distance) C4'-P energy: -95.104 bonds (distance) P-C4' energy: -108.587 flat angles C4'-P-C4' energy: -130.468 flat angles P-C4'-P energy: -80.751 tors. eta vs tors. theta energy: -173.177 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2000.280301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.280301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.891817 (E_RNA) where: Base-Base interactions energy: -1447.613 where: short stacking energy: -594.271 Base-Backbone interact. energy: -1.913 local terms energy: -563.365801 where: bonds (distance) C4'-P energy: -92.818 bonds (distance) P-C4' energy: -111.715 flat angles C4'-P-C4' energy: -123.855 flat angles P-C4'-P energy: -73.307 tors. eta vs tors. theta energy: -161.671 Dist. restrs. and SS energy: 12.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1891.570175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.570175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.583557 (E_RNA) where: Base-Base interactions energy: -1366.626 where: short stacking energy: -559.302 Base-Backbone interact. energy: -2.594 local terms energy: -526.363325 where: bonds (distance) C4'-P energy: -100.559 bonds (distance) P-C4' energy: -89.787 flat angles C4'-P-C4' energy: -118.470 flat angles P-C4'-P energy: -76.912 tors. eta vs tors. theta energy: -140.636 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1873.029930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.029930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.681933 (E_RNA) where: Base-Base interactions energy: -1353.486 where: short stacking energy: -576.387 Base-Backbone interact. energy: -2.031 local terms energy: -523.164758 where: bonds (distance) C4'-P energy: -83.826 bonds (distance) P-C4' energy: -97.655 flat angles C4'-P-C4' energy: -104.771 flat angles P-C4'-P energy: -83.214 tors. eta vs tors. theta energy: -153.699 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1737.736588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.736588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.093246 (E_RNA) where: Base-Base interactions energy: -1249.669 where: short stacking energy: -531.562 Base-Backbone interact. energy: -2.651 local terms energy: -491.772419 where: bonds (distance) C4'-P energy: -95.177 bonds (distance) P-C4' energy: -104.425 flat angles C4'-P-C4' energy: -101.676 flat angles P-C4'-P energy: -53.796 tors. eta vs tors. theta energy: -136.698 Dist. restrs. and SS energy: 6.357 (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: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1723.677702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.677702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.602982 (E_RNA) where: Base-Base interactions energy: -1236.004 where: short stacking energy: -544.623 Base-Backbone interact. energy: -3.121 local terms energy: -491.478030 where: bonds (distance) C4'-P energy: -83.895 bonds (distance) P-C4' energy: -86.226 flat angles C4'-P-C4' energy: -117.935 flat angles P-C4'-P energy: -63.562 tors. eta vs tors. theta energy: -139.860 Dist. restrs. and SS energy: 6.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1603.265215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.265215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.409811 (E_RNA) where: Base-Base interactions energy: -1178.702 where: short stacking energy: -474.696 Base-Backbone interact. energy: -0.751 local terms energy: -436.956145 where: bonds (distance) C4'-P energy: -84.037 bonds (distance) P-C4' energy: -72.579 flat angles C4'-P-C4' energy: -99.902 flat angles P-C4'-P energy: -67.516 tors. eta vs tors. theta energy: -112.922 Dist. restrs. and SS energy: 13.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1558.632795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.632795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.183344 (E_RNA) where: Base-Base interactions energy: -1139.066 where: short stacking energy: -477.353 Base-Backbone interact. energy: 1.929 local terms energy: -438.045707 where: bonds (distance) C4'-P energy: -81.167 bonds (distance) P-C4' energy: -81.520 flat angles C4'-P-C4' energy: -106.458 flat angles P-C4'-P energy: -56.487 tors. eta vs tors. theta energy: -112.414 Dist. restrs. and SS energy: 16.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2236.947918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.947918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.349826 (E_RNA) where: Base-Base interactions energy: -1608.027 where: short stacking energy: -648.494 Base-Backbone interact. energy: -1.907 local terms energy: -633.415957 where: bonds (distance) C4'-P energy: -123.907 bonds (distance) P-C4' energy: -114.372 flat angles C4'-P-C4' energy: -124.334 flat angles P-C4'-P energy: -90.438 tors. eta vs tors. theta energy: -180.364 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2168.949207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.949207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.626178 (E_RNA) where: Base-Base interactions energy: -1559.820 where: short stacking energy: -621.111 Base-Backbone interact. energy: -2.713 local terms energy: -609.093007 where: bonds (distance) C4'-P energy: -107.282 bonds (distance) P-C4' energy: -116.759 flat angles C4'-P-C4' energy: -132.714 flat angles P-C4'-P energy: -77.315 tors. eta vs tors. theta energy: -175.022 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: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2101.885867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.885867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.494406 (E_RNA) where: Base-Base interactions energy: -1519.999 where: short stacking energy: -619.737 Base-Backbone interact. energy: -0.524 local terms energy: -588.971413 where: bonds (distance) C4'-P energy: -103.086 bonds (distance) P-C4' energy: -105.716 flat angles C4'-P-C4' energy: -122.150 flat angles P-C4'-P energy: -87.536 tors. eta vs tors. theta energy: -170.484 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: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2011.247258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.247258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.265792 (E_RNA) where: Base-Base interactions energy: -1423.896 where: short stacking energy: -572.301 Base-Backbone interact. energy: -1.758 local terms energy: -592.611928 where: bonds (distance) C4'-P energy: -107.512 bonds (distance) P-C4' energy: -117.601 flat angles C4'-P-C4' energy: -119.381 flat angles P-C4'-P energy: -91.737 tors. eta vs tors. theta energy: -156.381 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1901.300457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.300457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.207881 (E_RNA) where: Base-Base interactions energy: -1381.064 where: short stacking energy: -580.454 Base-Backbone interact. energy: -1.969 local terms energy: -525.175258 where: bonds (distance) C4'-P energy: -85.781 bonds (distance) P-C4' energy: -108.280 flat angles C4'-P-C4' energy: -125.537 flat angles P-C4'-P energy: -59.728 tors. eta vs tors. theta energy: -145.850 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1838.952716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.952716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.373644 (E_RNA) where: Base-Base interactions energy: -1322.623 where: short stacking energy: -556.407 Base-Backbone interact. energy: -2.581 local terms energy: -517.170480 where: bonds (distance) C4'-P energy: -92.993 bonds (distance) P-C4' energy: -99.121 flat angles C4'-P-C4' energy: -109.217 flat angles P-C4'-P energy: -64.762 tors. eta vs tors. theta energy: -151.079 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1744.683135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.683135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.667587 (E_RNA) where: Base-Base interactions energy: -1250.757 where: short stacking energy: -512.457 Base-Backbone interact. energy: -4.345 local terms energy: -495.565019 where: bonds (distance) C4'-P energy: -92.698 bonds (distance) P-C4' energy: -94.954 flat angles C4'-P-C4' energy: -123.814 flat angles P-C4'-P energy: -58.606 tors. eta vs tors. theta energy: -125.493 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1665.945172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.945172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.873919 (E_RNA) where: Base-Base interactions energy: -1203.339 where: short stacking energy: -486.373 Base-Backbone interact. energy: -1.769 local terms energy: -468.766432 where: bonds (distance) C4'-P energy: -76.887 bonds (distance) P-C4' energy: -93.926 flat angles C4'-P-C4' energy: -103.128 flat angles P-C4'-P energy: -74.295 tors. eta vs tors. theta energy: -120.531 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: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1578.653780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.653780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.924565 (E_RNA) where: Base-Base interactions energy: -1145.588 where: short stacking energy: -482.305 Base-Backbone interact. energy: 3.282 local terms energy: -447.618181 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -83.744 flat angles C4'-P-C4' energy: -120.822 flat angles P-C4'-P energy: -63.719 tors. eta vs tors. theta energy: -100.636 Dist. restrs. and SS energy: 11.271 (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: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1547.995905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.995905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.951135 (E_RNA) where: Base-Base interactions energy: -1123.419 where: short stacking energy: -455.103 Base-Backbone interact. energy: -0.748 local terms energy: -434.784781 where: bonds (distance) C4'-P energy: -75.144 bonds (distance) P-C4' energy: -94.104 flat angles C4'-P-C4' energy: -102.107 flat angles P-C4'-P energy: -51.070 tors. eta vs tors. theta energy: -112.360 Dist. restrs. and SS energy: 10.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2208.539870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.539870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.482860 (E_RNA) where: Base-Base interactions energy: -1577.304 where: short stacking energy: -653.467 Base-Backbone interact. energy: -2.404 local terms energy: -635.774700 where: bonds (distance) C4'-P energy: -106.200 bonds (distance) P-C4' energy: -122.482 flat angles C4'-P-C4' energy: -133.191 flat angles P-C4'-P energy: -95.206 tors. eta vs tors. theta energy: -178.696 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2138.610590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.610590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.218547 (E_RNA) where: Base-Base interactions energy: -1526.996 where: short stacking energy: -635.017 Base-Backbone interact. energy: -3.733 local terms energy: -610.489235 where: bonds (distance) C4'-P energy: -108.938 bonds (distance) P-C4' energy: -112.542 flat angles C4'-P-C4' energy: -131.183 flat angles P-C4'-P energy: -81.284 tors. eta vs tors. theta energy: -176.542 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: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2115.637694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.637694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.656449 (E_RNA) where: Base-Base interactions energy: -1550.507 where: short stacking energy: -647.609 Base-Backbone interact. energy: -0.656 local terms energy: -568.493711 where: bonds (distance) C4'-P energy: -91.015 bonds (distance) P-C4' energy: -106.214 flat angles C4'-P-C4' energy: -129.420 flat angles P-C4'-P energy: -72.122 tors. eta vs tors. theta energy: -169.723 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2003.547947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.547947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.700743 (E_RNA) where: Base-Base interactions energy: -1433.368 where: short stacking energy: -607.906 Base-Backbone interact. energy: 4.334 local terms energy: -585.666019 where: bonds (distance) C4'-P energy: -116.672 bonds (distance) P-C4' energy: -104.621 flat angles C4'-P-C4' energy: -122.571 flat angles P-C4'-P energy: -76.310 tors. eta vs tors. theta energy: -165.492 Dist. restrs. and SS energy: 11.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1885.515207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.515207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.868989 (E_RNA) where: Base-Base interactions energy: -1367.561 where: short stacking energy: -565.472 Base-Backbone interact. energy: -2.644 local terms energy: -519.664309 where: bonds (distance) C4'-P energy: -105.444 bonds (distance) P-C4' energy: -87.623 flat angles C4'-P-C4' energy: -113.287 flat angles P-C4'-P energy: -66.842 tors. eta vs tors. theta energy: -146.468 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1841.560090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.560090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.644202 (E_RNA) where: Base-Base interactions energy: -1319.857 where: short stacking energy: -559.169 Base-Backbone interact. energy: 0.293 local terms energy: -526.080636 where: bonds (distance) C4'-P energy: -92.123 bonds (distance) P-C4' energy: -100.064 flat angles C4'-P-C4' energy: -116.390 flat angles P-C4'-P energy: -71.418 tors. eta vs tors. theta energy: -146.087 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1769.022781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.022781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.423125 (E_RNA) where: Base-Base interactions energy: -1275.921 where: short stacking energy: -533.281 Base-Backbone interact. energy: -0.241 local terms energy: -497.260546 where: bonds (distance) C4'-P energy: -103.720 bonds (distance) P-C4' energy: -84.892 flat angles C4'-P-C4' energy: -99.005 flat angles P-C4'-P energy: -69.873 tors. eta vs tors. theta energy: -139.771 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: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1715.266695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.266695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.979977 (E_RNA) where: Base-Base interactions energy: -1230.269 where: short stacking energy: -516.986 Base-Backbone interact. energy: -2.198 local terms energy: -489.513171 where: bonds (distance) C4'-P energy: -75.942 bonds (distance) P-C4' energy: -103.526 flat angles C4'-P-C4' energy: -107.113 flat angles P-C4'-P energy: -69.342 tors. eta vs tors. theta energy: -133.589 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1623.623937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.623937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.303660 (E_RNA) where: Base-Base interactions energy: -1171.446 where: short stacking energy: -487.346 Base-Backbone interact. energy: -2.646 local terms energy: -457.212105 where: bonds (distance) C4'-P energy: -76.276 bonds (distance) P-C4' energy: -89.928 flat angles C4'-P-C4' energy: -107.775 flat angles P-C4'-P energy: -55.825 tors. eta vs tors. theta energy: -127.408 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1531.823046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.823046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.898770 (E_RNA) where: Base-Base interactions energy: -1090.275 where: short stacking energy: -474.245 Base-Backbone interact. energy: 1.960 local terms energy: -456.584520 where: bonds (distance) C4'-P energy: -81.349 bonds (distance) P-C4' energy: -99.335 flat angles C4'-P-C4' energy: -93.483 flat angles P-C4'-P energy: -61.574 tors. eta vs tors. theta energy: -120.844 Dist. restrs. and SS energy: 13.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2222.197473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.197473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.484487 (E_RNA) where: Base-Base interactions energy: -1617.041 where: short stacking energy: -663.017 Base-Backbone interact. energy: 0.225 local terms energy: -610.668474 where: bonds (distance) C4'-P energy: -106.812 bonds (distance) P-C4' energy: -115.348 flat angles C4'-P-C4' energy: -131.452 flat angles P-C4'-P energy: -87.264 tors. eta vs tors. theta energy: -169.792 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: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2139.020052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.020052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.407947 (E_RNA) where: Base-Base interactions energy: -1543.496 where: short stacking energy: -641.248 Base-Backbone interact. energy: -4.178 local terms energy: -592.734127 where: bonds (distance) C4'-P energy: -106.279 bonds (distance) P-C4' energy: -101.602 flat angles C4'-P-C4' energy: -130.180 flat angles P-C4'-P energy: -87.814 tors. eta vs tors. theta energy: -166.859 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: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2109.923577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.923577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.096193 (E_RNA) where: Base-Base interactions energy: -1546.618 where: short stacking energy: -641.466 Base-Backbone interact. energy: 3.173 local terms energy: -570.651423 where: bonds (distance) C4'-P energy: -106.288 bonds (distance) P-C4' energy: -97.500 flat angles C4'-P-C4' energy: -122.523 flat angles P-C4'-P energy: -75.053 tors. eta vs tors. theta energy: -169.287 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1999.563840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.563840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.016689 (E_RNA) where: Base-Base interactions energy: -1429.344 where: short stacking energy: -607.330 Base-Backbone interact. energy: -3.165 local terms energy: -578.508136 where: bonds (distance) C4'-P energy: -95.207 bonds (distance) P-C4' energy: -118.105 flat angles C4'-P-C4' energy: -132.970 flat angles P-C4'-P energy: -73.356 tors. eta vs tors. theta energy: -158.870 Dist. restrs. and SS energy: 11.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1862.608209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.608209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.824880 (E_RNA) where: Base-Base interactions energy: -1336.906 where: short stacking energy: -587.973 Base-Backbone interact. energy: -1.019 local terms energy: -530.899973 where: bonds (distance) C4'-P energy: -85.974 bonds (distance) P-C4' energy: -105.286 flat angles C4'-P-C4' energy: -113.572 flat angles P-C4'-P energy: -69.186 tors. eta vs tors. theta energy: -156.883 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: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1871.254467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.254467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.856206 (E_RNA) where: Base-Base interactions energy: -1363.820 where: short stacking energy: -572.502 Base-Backbone interact. energy: -0.280 local terms energy: -513.756456 where: bonds (distance) C4'-P energy: -86.008 bonds (distance) P-C4' energy: -91.100 flat angles C4'-P-C4' energy: -123.509 flat angles P-C4'-P energy: -69.326 tors. eta vs tors. theta energy: -143.813 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1740.469290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.469290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.368220 (E_RNA) where: Base-Base interactions energy: -1264.296 where: short stacking energy: -530.120 Base-Backbone interact. energy: -2.037 local terms energy: -479.035455 where: bonds (distance) C4'-P energy: -77.291 bonds (distance) P-C4' energy: -103.178 flat angles C4'-P-C4' energy: -105.771 flat angles P-C4'-P energy: -67.196 tors. eta vs tors. theta energy: -125.600 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: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1693.983431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.983431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.233350 (E_RNA) where: Base-Base interactions energy: -1206.054 where: short stacking energy: -507.965 Base-Backbone interact. energy: -2.071 local terms energy: -496.108774 where: bonds (distance) C4'-P energy: -83.946 bonds (distance) P-C4' energy: -96.218 flat angles C4'-P-C4' energy: -113.171 flat angles P-C4'-P energy: -80.263 tors. eta vs tors. theta energy: -122.511 Dist. restrs. and SS energy: 10.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1618.356654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.356654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.825914 (E_RNA) where: Base-Base interactions energy: -1141.946 where: short stacking energy: -473.502 Base-Backbone interact. energy: -1.167 local terms energy: -481.712588 where: bonds (distance) C4'-P energy: -84.624 bonds (distance) P-C4' energy: -104.095 flat angles C4'-P-C4' energy: -100.617 flat angles P-C4'-P energy: -67.935 tors. eta vs tors. theta energy: -124.441 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1521.196798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.196798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.011261 (E_RNA) where: Base-Base interactions energy: -1085.154 where: short stacking energy: -444.362 Base-Backbone interact. energy: -2.315 local terms energy: -450.542724 where: bonds (distance) C4'-P energy: -88.487 bonds (distance) P-C4' energy: -94.841 flat angles C4'-P-C4' energy: -110.467 flat angles P-C4'-P energy: -45.439 tors. eta vs tors. theta energy: -111.308 Dist. restrs. and SS energy: 16.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2214.891833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.891833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.067332 (E_RNA) where: Base-Base interactions energy: -1613.782 where: short stacking energy: -649.669 Base-Backbone interact. energy: -3.270 local terms energy: -604.015382 where: bonds (distance) C4'-P energy: -107.790 bonds (distance) P-C4' energy: -108.483 flat angles C4'-P-C4' energy: -123.639 flat angles P-C4'-P energy: -88.144 tors. eta vs tors. theta energy: -175.960 Dist. restrs. and SS energy: 6.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2166.362507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.362507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.324444 (E_RNA) where: Base-Base interactions energy: -1532.928 where: short stacking energy: -638.720 Base-Backbone interact. energy: -3.567 local terms energy: -630.829950 where: bonds (distance) C4'-P energy: -112.019 bonds (distance) P-C4' energy: -124.468 flat angles C4'-P-C4' energy: -134.796 flat angles P-C4'-P energy: -86.611 tors. eta vs tors. theta energy: -172.936 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: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2078.297889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.297889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.380051 (E_RNA) where: Base-Base interactions energy: -1527.477 where: short stacking energy: -636.606 Base-Backbone interact. energy: -2.845 local terms energy: -556.057918 where: bonds (distance) C4'-P energy: -89.850 bonds (distance) P-C4' energy: -97.749 flat angles C4'-P-C4' energy: -128.471 flat angles P-C4'-P energy: -74.216 tors. eta vs tors. theta energy: -165.772 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: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2034.868615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.868615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.205509 (E_RNA) where: Base-Base interactions energy: -1462.229 where: short stacking energy: -608.952 Base-Backbone interact. energy: -1.923 local terms energy: -575.053691 where: bonds (distance) C4'-P energy: -103.470 bonds (distance) P-C4' energy: -107.352 flat angles C4'-P-C4' energy: -130.716 flat angles P-C4'-P energy: -71.626 tors. eta vs tors. theta energy: -161.891 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: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1881.961714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.961714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.831036 (E_RNA) where: Base-Base interactions energy: -1356.257 where: short stacking energy: -573.062 Base-Backbone interact. energy: -3.920 local terms energy: -527.654025 where: bonds (distance) C4'-P energy: -94.724 bonds (distance) P-C4' energy: -97.414 flat angles C4'-P-C4' energy: -120.053 flat angles P-C4'-P energy: -69.204 tors. eta vs tors. theta energy: -146.259 Dist. restrs. and SS energy: 5.869 (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: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1865.195094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.195094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.688696 (E_RNA) where: Base-Base interactions energy: -1317.618 where: short stacking energy: -551.588 Base-Backbone interact. energy: 0.836 local terms energy: -553.906412 where: bonds (distance) C4'-P energy: -100.290 bonds (distance) P-C4' energy: -105.286 flat angles C4'-P-C4' energy: -126.233 flat angles P-C4'-P energy: -77.429 tors. eta vs tors. theta energy: -144.669 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: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1774.416467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.416467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.359372 (E_RNA) where: Base-Base interactions energy: -1285.442 where: short stacking energy: -534.861 Base-Backbone interact. energy: 0.867 local terms energy: -497.784131 where: bonds (distance) C4'-P energy: -81.910 bonds (distance) P-C4' energy: -104.611 flat angles C4'-P-C4' energy: -108.363 flat angles P-C4'-P energy: -74.558 tors. eta vs tors. theta energy: -128.342 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1663.801246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.801246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.990931 (E_RNA) where: Base-Base interactions energy: -1204.377 where: short stacking energy: -529.191 Base-Backbone interact. energy: 0.062 local terms energy: -469.675845 where: bonds (distance) C4'-P energy: -85.631 bonds (distance) P-C4' energy: -81.629 flat angles C4'-P-C4' energy: -106.573 flat angles P-C4'-P energy: -59.639 tors. eta vs tors. theta energy: -136.204 Dist. restrs. and SS energy: 10.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1635.284361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.284361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.596806 (E_RNA) where: Base-Base interactions energy: -1189.060 where: short stacking energy: -487.101 Base-Backbone interact. energy: 1.698 local terms energy: -455.234745 where: bonds (distance) C4'-P energy: -74.746 bonds (distance) P-C4' energy: -79.629 flat angles C4'-P-C4' energy: -109.719 flat angles P-C4'-P energy: -82.488 tors. eta vs tors. theta energy: -108.653 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1494.626060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.626060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.470246 (E_RNA) where: Base-Base interactions energy: -1062.387 where: short stacking energy: -459.366 Base-Backbone interact. energy: -2.738 local terms energy: -436.344695 where: bonds (distance) C4'-P energy: -83.496 bonds (distance) P-C4' energy: -85.151 flat angles C4'-P-C4' energy: -103.109 flat angles P-C4'-P energy: -56.906 tors. eta vs tors. theta energy: -107.682 Dist. restrs. and SS energy: 6.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2207.484073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.484073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.464209 (E_RNA) where: Base-Base interactions energy: -1560.049 where: short stacking energy: -636.801 Base-Backbone interact. energy: -1.189 local terms energy: -647.226293 where: bonds (distance) C4'-P energy: -119.690 bonds (distance) P-C4' energy: -116.250 flat angles C4'-P-C4' energy: -134.546 flat angles P-C4'-P energy: -99.666 tors. eta vs tors. theta energy: -177.074 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: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2160.760700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.760700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.328781 (E_RNA) where: Base-Base interactions energy: -1582.612 where: short stacking energy: -622.757 Base-Backbone interact. energy: -2.030 local terms energy: -582.687108 where: bonds (distance) C4'-P energy: -107.674 bonds (distance) P-C4' energy: -100.311 flat angles C4'-P-C4' energy: -120.601 flat angles P-C4'-P energy: -78.848 tors. eta vs tors. theta energy: -175.253 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2099.851827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.851827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.266978 (E_RNA) where: Base-Base interactions energy: -1503.369 where: short stacking energy: -632.848 Base-Backbone interact. energy: -4.071 local terms energy: -602.826980 where: bonds (distance) C4'-P energy: -103.812 bonds (distance) P-C4' energy: -114.928 flat angles C4'-P-C4' energy: -137.832 flat angles P-C4'-P energy: -79.933 tors. eta vs tors. theta energy: -166.321 Dist. restrs. and SS energy: 10.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2039.433562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.433562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.701108 (E_RNA) where: Base-Base interactions energy: -1458.283 where: short stacking energy: -614.559 Base-Backbone interact. energy: 0.568 local terms energy: -589.986751 where: bonds (distance) C4'-P energy: -108.060 bonds (distance) P-C4' energy: -115.297 flat angles C4'-P-C4' energy: -117.814 flat angles P-C4'-P energy: -79.444 tors. eta vs tors. theta energy: -169.371 Dist. restrs. and SS energy: 8.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1889.822878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.822878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.735299 (E_RNA) where: Base-Base interactions energy: -1365.776 where: short stacking energy: -566.765 Base-Backbone interact. energy: 0.698 local terms energy: -527.657662 where: bonds (distance) C4'-P energy: -81.817 bonds (distance) P-C4' energy: -95.816 flat angles C4'-P-C4' energy: -123.306 flat angles P-C4'-P energy: -80.778 tors. eta vs tors. theta energy: -145.941 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1856.025093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.025093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.908816 (E_RNA) where: Base-Base interactions energy: -1336.666 where: short stacking energy: -554.634 Base-Backbone interact. energy: -3.024 local terms energy: -521.218541 where: bonds (distance) C4'-P energy: -86.092 bonds (distance) P-C4' energy: -110.347 flat angles C4'-P-C4' energy: -103.900 flat angles P-C4'-P energy: -71.630 tors. eta vs tors. theta energy: -149.250 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: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1752.988407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.988407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.304298 (E_RNA) where: Base-Base interactions energy: -1269.889 where: short stacking energy: -506.473 Base-Backbone interact. energy: 0.665 local terms energy: -491.080258 where: bonds (distance) C4'-P energy: -87.161 bonds (distance) P-C4' energy: -91.599 flat angles C4'-P-C4' energy: -114.566 flat angles P-C4'-P energy: -70.499 tors. eta vs tors. theta energy: -127.255 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1686.754276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.754276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.879945 (E_RNA) where: Base-Base interactions energy: -1191.042 where: short stacking energy: -494.842 Base-Backbone interact. energy: -2.667 local terms energy: -506.171461 where: bonds (distance) C4'-P energy: -79.132 bonds (distance) P-C4' energy: -103.030 flat angles C4'-P-C4' energy: -120.791 flat angles P-C4'-P energy: -72.486 tors. eta vs tors. theta energy: -130.732 Dist. restrs. and SS energy: 13.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1603.973727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.973727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.461860 (E_RNA) where: Base-Base interactions energy: -1147.523 where: short stacking energy: -493.349 Base-Backbone interact. energy: 2.646 local terms energy: -469.585578 where: bonds (distance) C4'-P energy: -87.223 bonds (distance) P-C4' energy: -91.539 flat angles C4'-P-C4' energy: -113.921 flat angles P-C4'-P energy: -67.014 tors. eta vs tors. theta energy: -109.890 Dist. restrs. and SS energy: 10.488 (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: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1480.087326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.087326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.523121 (E_RNA) where: Base-Base interactions energy: -1045.817 where: short stacking energy: -438.862 Base-Backbone interact. energy: 1.776 local terms energy: -453.482131 where: bonds (distance) C4'-P energy: -96.505 bonds (distance) P-C4' energy: -97.502 flat angles C4'-P-C4' energy: -96.638 flat angles P-C4'-P energy: -52.988 tors. eta vs tors. theta energy: -109.848 Dist. restrs. and SS energy: 17.436 (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: 309 Temperature: 0.900000 Total energy: -2202.437467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.437467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.543011 (E_RNA) where: Base-Base interactions energy: -1578.642 where: short stacking energy: -663.495 Base-Backbone interact. energy: 0.901 local terms energy: -626.802229 where: bonds (distance) C4'-P energy: -108.827 bonds (distance) P-C4' energy: -112.005 flat angles C4'-P-C4' energy: -137.378 flat angles P-C4'-P energy: -93.003 tors. eta vs tors. theta energy: -175.589 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2158.844819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.844819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.788234 (E_RNA) where: Base-Base interactions energy: -1571.412 where: short stacking energy: -651.198 Base-Backbone interact. energy: -2.237 local terms energy: -593.138529 where: bonds (distance) C4'-P energy: -108.992 bonds (distance) P-C4' energy: -107.331 flat angles C4'-P-C4' energy: -123.702 flat angles P-C4'-P energy: -82.780 tors. eta vs tors. theta energy: -170.334 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2075.203165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.203165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.394756 (E_RNA) where: Base-Base interactions energy: -1496.217 where: short stacking energy: -619.130 Base-Backbone interact. energy: -0.393 local terms energy: -590.784030 where: bonds (distance) C4'-P energy: -88.909 bonds (distance) P-C4' energy: -114.756 flat angles C4'-P-C4' energy: -134.210 flat angles P-C4'-P energy: -83.964 tors. eta vs tors. theta energy: -168.945 Dist. restrs. and SS energy: 12.192 (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: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2034.969705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.969705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.914382 (E_RNA) where: Base-Base interactions energy: -1473.911 where: short stacking energy: -597.100 Base-Backbone interact. energy: 0.447 local terms energy: -567.450195 where: bonds (distance) C4'-P energy: -103.030 bonds (distance) P-C4' energy: -111.362 flat angles C4'-P-C4' energy: -121.646 flat angles P-C4'-P energy: -89.290 tors. eta vs tors. theta energy: -142.122 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: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1877.975006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.975006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.945471 (E_RNA) where: Base-Base interactions energy: -1344.620 where: short stacking energy: -540.935 Base-Backbone interact. energy: -0.984 local terms energy: -539.341046 where: bonds (distance) C4'-P energy: -82.638 bonds (distance) P-C4' energy: -116.895 flat angles C4'-P-C4' energy: -123.498 flat angles P-C4'-P energy: -83.123 tors. eta vs tors. theta energy: -133.188 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: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1928.460867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.460867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.851855 (E_RNA) where: Base-Base interactions energy: -1401.911 where: short stacking energy: -578.037 Base-Backbone interact. energy: -2.187 local terms energy: -531.753897 where: bonds (distance) C4'-P energy: -92.580 bonds (distance) P-C4' energy: -79.264 flat angles C4'-P-C4' energy: -125.274 flat angles P-C4'-P energy: -85.840 tors. eta vs tors. theta energy: -148.796 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1753.390560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.390560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.546015 (E_RNA) where: Base-Base interactions energy: -1259.266 where: short stacking energy: -511.589 Base-Backbone interact. energy: 0.828 local terms energy: -503.108005 where: bonds (distance) C4'-P energy: -102.043 bonds (distance) P-C4' energy: -102.660 flat angles C4'-P-C4' energy: -118.015 flat angles P-C4'-P energy: -59.644 tors. eta vs tors. theta energy: -120.746 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1647.790545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.790545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.580085 (E_RNA) where: Base-Base interactions energy: -1188.820 where: short stacking energy: -484.122 Base-Backbone interact. energy: -1.829 local terms energy: -461.931621 where: bonds (distance) C4'-P energy: -86.518 bonds (distance) P-C4' energy: -98.881 flat angles C4'-P-C4' energy: -98.310 flat angles P-C4'-P energy: -63.518 tors. eta vs tors. theta energy: -114.704 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: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1600.027278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.027278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.836211 (E_RNA) where: Base-Base interactions energy: -1168.165 where: short stacking energy: -449.862 Base-Backbone interact. energy: 4.849 local terms energy: -449.520285 where: bonds (distance) C4'-P energy: -92.114 bonds (distance) P-C4' energy: -72.601 flat angles C4'-P-C4' energy: -113.733 flat angles P-C4'-P energy: -61.054 tors. eta vs tors. theta energy: -110.019 Dist. restrs. and SS energy: 12.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1498.288988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.288988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.033841 (E_RNA) where: Base-Base interactions energy: -1068.091 where: short stacking energy: -465.193 Base-Backbone interact. energy: 0.935 local terms energy: -443.877843 where: bonds (distance) C4'-P energy: -91.815 bonds (distance) P-C4' energy: -92.693 flat angles C4'-P-C4' energy: -92.436 flat angles P-C4'-P energy: -51.244 tors. eta vs tors. theta energy: -115.690 Dist. restrs. and SS energy: 12.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2223.108296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.108296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.609101 (E_RNA) where: Base-Base interactions energy: -1609.965 where: short stacking energy: -653.763 Base-Backbone interact. energy: -2.221 local terms energy: -619.423469 where: bonds (distance) C4'-P energy: -118.474 bonds (distance) P-C4' energy: -113.671 flat angles C4'-P-C4' energy: -127.582 flat angles P-C4'-P energy: -87.261 tors. eta vs tors. theta energy: -172.436 Dist. restrs. and SS energy: 8.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2181.727415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.727415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.806413 (E_RNA) where: Base-Base interactions energy: -1556.699 where: short stacking energy: -643.033 Base-Backbone interact. energy: -1.440 local terms energy: -625.667509 where: bonds (distance) C4'-P energy: -105.441 bonds (distance) P-C4' energy: -115.634 flat angles C4'-P-C4' energy: -141.200 flat angles P-C4'-P energy: -88.842 tors. eta vs tors. theta energy: -174.550 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2081.583713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.583713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.405544 (E_RNA) where: Base-Base interactions energy: -1494.730 where: short stacking energy: -626.586 Base-Backbone interact. energy: -1.862 local terms energy: -595.814083 where: bonds (distance) C4'-P energy: -99.425 bonds (distance) P-C4' energy: -110.173 flat angles C4'-P-C4' energy: -124.745 flat angles P-C4'-P energy: -88.811 tors. eta vs tors. theta energy: -172.660 Dist. restrs. and SS energy: 10.822 (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: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2039.946520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.946520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.493294 (E_RNA) where: Base-Base interactions energy: -1489.400 where: short stacking energy: -625.159 Base-Backbone interact. energy: 1.181 local terms energy: -558.274301 where: bonds (distance) C4'-P energy: -93.753 bonds (distance) P-C4' energy: -93.246 flat angles C4'-P-C4' energy: -124.730 flat angles P-C4'-P energy: -82.478 tors. eta vs tors. theta energy: -164.068 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1938.810752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.810752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.415241 (E_RNA) where: Base-Base interactions energy: -1402.007 where: short stacking energy: -583.559 Base-Backbone interact. energy: -2.195 local terms energy: -540.213474 where: bonds (distance) C4'-P energy: -91.223 bonds (distance) P-C4' energy: -98.105 flat angles C4'-P-C4' energy: -116.062 flat angles P-C4'-P energy: -75.765 tors. eta vs tors. theta energy: -159.058 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1860.924500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.924500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.995331 (E_RNA) where: Base-Base interactions energy: -1326.250 where: short stacking energy: -563.967 Base-Backbone interact. energy: 0.393 local terms energy: -539.138277 where: bonds (distance) C4'-P energy: -103.337 bonds (distance) P-C4' energy: -93.425 flat angles C4'-P-C4' energy: -113.229 flat angles P-C4'-P energy: -79.598 tors. eta vs tors. theta energy: -149.549 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1741.841858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.841858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.604702 (E_RNA) where: Base-Base interactions energy: -1273.409 where: short stacking energy: -534.948 Base-Backbone interact. energy: -3.107 local terms energy: -473.088776 where: bonds (distance) C4'-P energy: -88.173 bonds (distance) P-C4' energy: -93.300 flat angles C4'-P-C4' energy: -103.355 flat angles P-C4'-P energy: -53.335 tors. eta vs tors. theta energy: -134.926 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1706.418081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.418081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.142192 (E_RNA) where: Base-Base interactions energy: -1245.527 where: short stacking energy: -510.814 Base-Backbone interact. energy: 1.003 local terms energy: -475.617776 where: bonds (distance) C4'-P energy: -91.380 bonds (distance) P-C4' energy: -77.698 flat angles C4'-P-C4' energy: -111.855 flat angles P-C4'-P energy: -72.801 tors. eta vs tors. theta energy: -121.884 Dist. restrs. and SS energy: 13.724 (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: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1623.724319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.724319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.176203 (E_RNA) where: Base-Base interactions energy: -1172.902 where: short stacking energy: -481.929 Base-Backbone interact. energy: -0.977 local terms energy: -466.297941 where: bonds (distance) C4'-P energy: -86.318 bonds (distance) P-C4' energy: -94.958 flat angles C4'-P-C4' energy: -116.217 flat angles P-C4'-P energy: -55.570 tors. eta vs tors. theta energy: -113.235 Dist. restrs. and SS energy: 16.452 (S_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: 310 Temperature: 1.350000 Total energy: -1513.676407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.676407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.244191 (E_RNA) where: Base-Base interactions energy: -1071.239 where: short stacking energy: -447.224 Base-Backbone interact. energy: -1.989 local terms energy: -452.016463 where: bonds (distance) C4'-P energy: -92.007 bonds (distance) P-C4' energy: -93.710 flat angles C4'-P-C4' energy: -97.159 flat angles P-C4'-P energy: -51.533 tors. eta vs tors. theta energy: -117.607 Dist. restrs. and SS energy: 11.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2214.893496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.893496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.529327 (E_RNA) where: Base-Base interactions energy: -1619.198 where: short stacking energy: -657.526 Base-Backbone interact. energy: -0.501 local terms energy: -601.830063 where: bonds (distance) C4'-P energy: -110.233 bonds (distance) P-C4' energy: -100.171 flat angles C4'-P-C4' energy: -129.356 flat angles P-C4'-P energy: -87.397 tors. eta vs tors. theta energy: -174.674 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2155.859473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.859473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.398272 (E_RNA) where: Base-Base interactions energy: -1550.443 where: short stacking energy: -627.187 Base-Backbone interact. energy: -4.073 local terms energy: -602.881753 where: bonds (distance) C4'-P energy: -104.157 bonds (distance) P-C4' energy: -111.461 flat angles C4'-P-C4' energy: -131.833 flat angles P-C4'-P energy: -88.929 tors. eta vs tors. theta energy: -166.502 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2072.065885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.065885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.243390 (E_RNA) where: Base-Base interactions energy: -1482.271 where: short stacking energy: -627.985 Base-Backbone interact. energy: -1.423 local terms energy: -597.549481 where: bonds (distance) C4'-P energy: -108.557 bonds (distance) P-C4' energy: -115.097 flat angles C4'-P-C4' energy: -131.460 flat angles P-C4'-P energy: -70.989 tors. eta vs tors. theta energy: -171.446 Dist. restrs. and SS energy: 9.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2047.241937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.241937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.284139 (E_RNA) where: Base-Base interactions energy: -1467.486 where: short stacking energy: -584.795 Base-Backbone interact. energy: -0.652 local terms energy: -584.146084 where: bonds (distance) C4'-P energy: -108.071 bonds (distance) P-C4' energy: -108.435 flat angles C4'-P-C4' energy: -135.347 flat angles P-C4'-P energy: -76.963 tors. eta vs tors. theta energy: -155.330 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: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1962.041825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.041825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.587842 (E_RNA) where: Base-Base interactions energy: -1411.925 where: short stacking energy: -589.276 Base-Backbone interact. energy: -1.286 local terms energy: -550.376795 where: bonds (distance) C4'-P energy: -100.797 bonds (distance) P-C4' energy: -93.972 flat angles C4'-P-C4' energy: -129.301 flat angles P-C4'-P energy: -75.764 tors. eta vs tors. theta energy: -150.543 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1860.267315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.267315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.569553 (E_RNA) where: Base-Base interactions energy: -1350.416 where: short stacking energy: -575.164 Base-Backbone interact. energy: -1.462 local terms energy: -510.691098 where: bonds (distance) C4'-P energy: -76.290 bonds (distance) P-C4' energy: -100.641 flat angles C4'-P-C4' energy: -103.928 flat angles P-C4'-P energy: -77.733 tors. eta vs tors. theta energy: -152.099 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1733.674665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.674665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.094718 (E_RNA) where: Base-Base interactions energy: -1250.131 where: short stacking energy: -521.930 Base-Backbone interact. energy: 4.216 local terms energy: -492.180227 where: bonds (distance) C4'-P energy: -101.054 bonds (distance) P-C4' energy: -91.419 flat angles C4'-P-C4' energy: -104.759 flat angles P-C4'-P energy: -63.814 tors. eta vs tors. theta energy: -131.134 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: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1681.659799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.659799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.667863 (E_RNA) where: Base-Base interactions energy: -1235.888 where: short stacking energy: -525.624 Base-Backbone interact. energy: -2.348 local terms energy: -454.432043 where: bonds (distance) C4'-P energy: -85.027 bonds (distance) P-C4' energy: -78.311 flat angles C4'-P-C4' energy: -108.462 flat angles P-C4'-P energy: -50.975 tors. eta vs tors. theta energy: -131.657 Dist. restrs. and SS energy: 11.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1653.368133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.368133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.057530 (E_RNA) where: Base-Base interactions energy: -1203.064 where: short stacking energy: -497.685 Base-Backbone interact. energy: -2.545 local terms energy: -460.448774 where: bonds (distance) C4'-P energy: -87.949 bonds (distance) P-C4' energy: -93.570 flat angles C4'-P-C4' energy: -107.743 flat angles P-C4'-P energy: -51.414 tors. eta vs tors. theta energy: -119.774 Dist. restrs. and SS energy: 12.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1508.280998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.280998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.175301 (E_RNA) where: Base-Base interactions energy: -1070.734 where: short stacking energy: -464.621 Base-Backbone interact. energy: -2.046 local terms energy: -448.396095 where: bonds (distance) C4'-P energy: -97.605 bonds (distance) P-C4' energy: -87.479 flat angles C4'-P-C4' energy: -113.913 flat angles P-C4'-P energy: -49.968 tors. eta vs tors. theta energy: -99.431 Dist. restrs. and SS energy: 12.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2217.072123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.072123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.251753 (E_RNA) where: Base-Base interactions energy: -1609.699 where: short stacking energy: -640.734 Base-Backbone interact. energy: -1.317 local terms energy: -612.235999 where: bonds (distance) C4'-P energy: -110.677 bonds (distance) P-C4' energy: -115.141 flat angles C4'-P-C4' energy: -119.458 flat angles P-C4'-P energy: -90.326 tors. eta vs tors. theta energy: -176.635 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2169.565979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.565979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.947998 (E_RNA) where: Base-Base interactions energy: -1581.728 where: short stacking energy: -657.837 Base-Backbone interact. energy: -3.139 local terms energy: -586.081100 where: bonds (distance) C4'-P energy: -91.446 bonds (distance) P-C4' energy: -101.258 flat angles C4'-P-C4' energy: -134.486 flat angles P-C4'-P energy: -80.499 tors. eta vs tors. theta energy: -178.392 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2099.556274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.556274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.949625 (E_RNA) where: Base-Base interactions energy: -1523.063 where: short stacking energy: -629.357 Base-Backbone interact. energy: -2.075 local terms energy: -582.811601 where: bonds (distance) C4'-P energy: -101.747 bonds (distance) P-C4' energy: -106.298 flat angles C4'-P-C4' energy: -130.535 flat angles P-C4'-P energy: -80.792 tors. eta vs tors. theta energy: -163.439 Dist. restrs. and SS energy: 8.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2028.532632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.532632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.527198 (E_RNA) where: Base-Base interactions energy: -1472.716 where: short stacking energy: -597.278 Base-Backbone interact. energy: -3.567 local terms energy: -557.244338 where: bonds (distance) C4'-P energy: -98.071 bonds (distance) P-C4' energy: -104.334 flat angles C4'-P-C4' energy: -124.061 flat angles P-C4'-P energy: -77.600 tors. eta vs tors. theta energy: -153.178 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1938.817670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.817670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.386162 (E_RNA) where: Base-Base interactions energy: -1387.927 where: short stacking energy: -586.917 Base-Backbone interact. energy: -0.457 local terms energy: -554.002140 where: bonds (distance) C4'-P energy: -97.800 bonds (distance) P-C4' energy: -114.876 flat angles C4'-P-C4' energy: -120.990 flat angles P-C4'-P energy: -62.923 tors. eta vs tors. theta energy: -157.412 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1866.145913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.145913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.565190 (E_RNA) where: Base-Base interactions energy: -1334.005 where: short stacking energy: -557.004 Base-Backbone interact. energy: -0.663 local terms energy: -533.897895 where: bonds (distance) C4'-P energy: -98.038 bonds (distance) P-C4' energy: -90.534 flat angles C4'-P-C4' energy: -121.133 flat angles P-C4'-P energy: -74.611 tors. eta vs tors. theta energy: -149.583 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1787.333346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.333346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.205371 (E_RNA) where: Base-Base interactions energy: -1286.087 where: short stacking energy: -553.595 Base-Backbone interact. energy: -1.512 local terms energy: -509.606174 where: bonds (distance) C4'-P energy: -100.235 bonds (distance) P-C4' energy: -88.957 flat angles C4'-P-C4' energy: -113.406 flat angles P-C4'-P energy: -71.772 tors. eta vs tors. theta energy: -135.236 Dist. restrs. and SS energy: 9.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1703.490078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.490078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.778461 (E_RNA) where: Base-Base interactions energy: -1221.135 where: short stacking energy: -518.599 Base-Backbone interact. energy: -2.190 local terms energy: -489.452990 where: bonds (distance) C4'-P energy: -73.919 bonds (distance) P-C4' energy: -101.064 flat angles C4'-P-C4' energy: -108.623 flat angles P-C4'-P energy: -71.258 tors. eta vs tors. theta energy: -134.589 Dist. restrs. and SS energy: 9.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1654.325142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.325142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.412819 (E_RNA) where: Base-Base interactions energy: -1164.947 where: short stacking energy: -503.800 Base-Backbone interact. energy: 0.710 local terms energy: -497.175756 where: bonds (distance) C4'-P energy: -88.770 bonds (distance) P-C4' energy: -105.161 flat angles C4'-P-C4' energy: -115.218 flat angles P-C4'-P energy: -62.505 tors. eta vs tors. theta energy: -125.521 Dist. restrs. and SS energy: 7.088 (S_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: 312 Temperature: 1.350000 Total energy: -1462.753135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.753135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.821103 (E_RNA) where: Base-Base interactions energy: -1059.679 where: short stacking energy: -416.577 Base-Backbone interact. energy: -1.197 local terms energy: -415.945205 where: bonds (distance) C4'-P energy: -78.907 bonds (distance) P-C4' energy: -95.453 flat angles C4'-P-C4' energy: -80.293 flat angles P-C4'-P energy: -59.606 tors. eta vs tors. theta energy: -101.686 Dist. restrs. and SS energy: 14.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2214.226087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.226087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.664356 (E_RNA) where: Base-Base interactions energy: -1583.116 where: short stacking energy: -670.307 Base-Backbone interact. energy: -2.564 local terms energy: -633.984666 where: bonds (distance) C4'-P energy: -111.414 bonds (distance) P-C4' energy: -108.844 flat angles C4'-P-C4' energy: -134.626 flat angles P-C4'-P energy: -103.032 tors. eta vs tors. theta energy: -176.068 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2172.528533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.528533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.174568 (E_RNA) where: Base-Base interactions energy: -1563.588 where: short stacking energy: -639.119 Base-Backbone interact. energy: -1.486 local terms energy: -611.100075 where: bonds (distance) C4'-P energy: -110.405 bonds (distance) P-C4' energy: -109.748 flat angles C4'-P-C4' energy: -128.319 flat angles P-C4'-P energy: -88.297 tors. eta vs tors. theta energy: -174.330 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: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2093.855247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.855247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.533949 (E_RNA) where: Base-Base interactions energy: -1520.812 where: short stacking energy: -644.255 Base-Backbone interact. energy: -0.780 local terms energy: -579.941495 where: bonds (distance) C4'-P energy: -104.539 bonds (distance) P-C4' energy: -96.327 flat angles C4'-P-C4' energy: -130.186 flat angles P-C4'-P energy: -77.047 tors. eta vs tors. theta energy: -171.843 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2069.369067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.369067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.880069 (E_RNA) where: Base-Base interactions energy: -1493.704 where: short stacking energy: -622.056 Base-Backbone interact. energy: -3.817 local terms energy: -577.359460 where: bonds (distance) C4'-P energy: -96.759 bonds (distance) P-C4' energy: -97.261 flat angles C4'-P-C4' energy: -128.084 flat angles P-C4'-P energy: -88.030 tors. eta vs tors. theta energy: -167.226 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1938.577896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.577896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.854319 (E_RNA) where: Base-Base interactions energy: -1421.036 where: short stacking energy: -576.783 Base-Backbone interact. energy: -3.671 local terms energy: -521.147700 where: bonds (distance) C4'-P energy: -100.153 bonds (distance) P-C4' energy: -85.755 flat angles C4'-P-C4' energy: -114.300 flat angles P-C4'-P energy: -58.718 tors. eta vs tors. theta energy: -162.221 Dist. restrs. and SS energy: 7.276 (S_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: 313 Temperature: 1.150000 Total energy: -1888.645263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.645263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.582685 (E_RNA) where: Base-Base interactions energy: -1338.037 where: short stacking energy: -557.806 Base-Backbone interact. energy: -2.669 local terms energy: -555.876162 where: bonds (distance) C4'-P energy: -105.507 bonds (distance) P-C4' energy: -97.818 flat angles C4'-P-C4' energy: -125.160 flat angles P-C4'-P energy: -79.955 tors. eta vs tors. theta energy: -147.436 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1790.166631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.166631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.627812 (E_RNA) where: Base-Base interactions energy: -1307.166 where: short stacking energy: -555.914 Base-Backbone interact. energy: -0.864 local terms energy: -487.598090 where: bonds (distance) C4'-P energy: -74.417 bonds (distance) P-C4' energy: -92.578 flat angles C4'-P-C4' energy: -116.641 flat angles P-C4'-P energy: -60.289 tors. eta vs tors. theta energy: -143.673 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: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1681.199134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.199134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.466746 (E_RNA) where: Base-Base interactions energy: -1202.609 where: short stacking energy: -503.151 Base-Backbone interact. energy: -2.270 local terms energy: -485.587701 where: bonds (distance) C4'-P energy: -92.347 bonds (distance) P-C4' energy: -90.913 flat angles C4'-P-C4' energy: -105.931 flat angles P-C4'-P energy: -76.342 tors. eta vs tors. theta energy: -120.054 Dist. restrs. and SS energy: 9.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1619.881776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.881776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.705761 (E_RNA) where: Base-Base interactions energy: -1149.319 where: short stacking energy: -474.046 Base-Backbone interact. energy: 0.193 local terms energy: -477.579256 where: bonds (distance) C4'-P energy: -99.563 bonds (distance) P-C4' energy: -97.484 flat angles C4'-P-C4' energy: -98.992 flat angles P-C4'-P energy: -61.215 tors. eta vs tors. theta energy: -120.326 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: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1489.177756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.177756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.915841 (E_RNA) where: Base-Base interactions energy: -1043.585 where: short stacking energy: -433.606 Base-Backbone interact. energy: -0.642 local terms energy: -457.689115 where: bonds (distance) C4'-P energy: -97.539 bonds (distance) P-C4' energy: -87.373 flat angles C4'-P-C4' energy: -104.175 flat angles P-C4'-P energy: -60.658 tors. eta vs tors. theta energy: -107.945 Dist. restrs. and SS energy: 12.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2200.803368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.803368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.538125 (E_RNA) where: Base-Base interactions energy: -1584.631 where: short stacking energy: -667.302 Base-Backbone interact. energy: -3.694 local terms energy: -615.213081 where: bonds (distance) C4'-P energy: -118.234 bonds (distance) P-C4' energy: -104.811 flat angles C4'-P-C4' energy: -131.621 flat angles P-C4'-P energy: -86.705 tors. eta vs tors. theta energy: -173.842 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2171.120362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.120362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.812506 (E_RNA) where: Base-Base interactions energy: -1559.384 where: short stacking energy: -636.879 Base-Backbone interact. energy: 1.043 local terms energy: -619.471349 where: bonds (distance) C4'-P energy: -107.789 bonds (distance) P-C4' energy: -112.788 flat angles C4'-P-C4' energy: -125.190 flat angles P-C4'-P energy: -96.022 tors. eta vs tors. theta energy: -177.682 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: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2070.775247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.775247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.843257 (E_RNA) where: Base-Base interactions energy: -1484.438 where: short stacking energy: -595.625 Base-Backbone interact. energy: -0.719 local terms energy: -592.685978 where: bonds (distance) C4'-P energy: -110.952 bonds (distance) P-C4' energy: -101.850 flat angles C4'-P-C4' energy: -133.304 flat angles P-C4'-P energy: -90.058 tors. eta vs tors. theta energy: -156.521 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2053.474931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.474931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.518405 (E_RNA) where: Base-Base interactions energy: -1474.335 where: short stacking energy: -611.026 Base-Backbone interact. energy: 0.285 local terms energy: -584.468242 where: bonds (distance) C4'-P energy: -112.799 bonds (distance) P-C4' energy: -114.251 flat angles C4'-P-C4' energy: -123.304 flat angles P-C4'-P energy: -75.447 tors. eta vs tors. theta energy: -158.668 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1906.257595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.257595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.688499 (E_RNA) where: Base-Base interactions energy: -1377.152 where: short stacking energy: -594.356 Base-Backbone interact. energy: -4.489 local terms energy: -529.047485 where: bonds (distance) C4'-P energy: -93.223 bonds (distance) P-C4' energy: -95.977 flat angles C4'-P-C4' energy: -132.698 flat angles P-C4'-P energy: -69.050 tors. eta vs tors. theta energy: -138.099 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1838.354961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.354961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.100871 (E_RNA) where: Base-Base interactions energy: -1324.135 where: short stacking energy: -561.642 Base-Backbone interact. energy: 0.406 local terms energy: -517.371781 where: bonds (distance) C4'-P energy: -85.343 bonds (distance) P-C4' energy: -88.411 flat angles C4'-P-C4' energy: -103.321 flat angles P-C4'-P energy: -82.849 tors. eta vs tors. theta energy: -157.448 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1777.222542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.222542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.060602 (E_RNA) where: Base-Base interactions energy: -1284.896 where: short stacking energy: -545.602 Base-Backbone interact. energy: -2.708 local terms energy: -494.456032 where: bonds (distance) C4'-P energy: -103.880 bonds (distance) P-C4' energy: -75.105 flat angles C4'-P-C4' energy: -114.433 flat angles P-C4'-P energy: -65.607 tors. eta vs tors. theta energy: -135.432 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1648.728597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.728597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.288538 (E_RNA) where: Base-Base interactions energy: -1176.435 where: short stacking energy: -480.029 Base-Backbone interact. energy: -0.333 local terms energy: -477.520321 where: bonds (distance) C4'-P energy: -91.184 bonds (distance) P-C4' energy: -88.317 flat angles C4'-P-C4' energy: -117.500 flat angles P-C4'-P energy: -71.434 tors. eta vs tors. theta energy: -109.085 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1618.337884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.337884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.176947 (E_RNA) where: Base-Base interactions energy: -1195.612 where: short stacking energy: -497.356 Base-Backbone interact. energy: -1.184 local terms energy: -437.381324 where: bonds (distance) C4'-P energy: -79.451 bonds (distance) P-C4' energy: -81.187 flat angles C4'-P-C4' energy: -95.463 flat angles P-C4'-P energy: -61.060 tors. eta vs tors. theta energy: -120.222 Dist. restrs. and SS energy: 15.839 (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: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1510.853293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.853293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.713761 (E_RNA) where: Base-Base interactions energy: -1055.682 where: short stacking energy: -452.387 Base-Backbone interact. energy: -1.657 local terms energy: -469.374525 where: bonds (distance) C4'-P energy: -76.560 bonds (distance) P-C4' energy: -105.707 flat angles C4'-P-C4' energy: -100.827 flat angles P-C4'-P energy: -61.789 tors. eta vs tors. theta energy: -124.491 Dist. restrs. and SS energy: 15.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2173.562422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.562422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.254820 (E_RNA) where: Base-Base interactions energy: -1581.464 where: short stacking energy: -637.563 Base-Backbone interact. energy: -0.732 local terms energy: -593.058825 where: bonds (distance) C4'-P energy: -116.012 bonds (distance) P-C4' energy: -104.951 flat angles C4'-P-C4' energy: -123.287 flat angles P-C4'-P energy: -72.666 tors. eta vs tors. theta energy: -176.142 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2187.484791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.484791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.836218 (E_RNA) where: Base-Base interactions energy: -1583.755 where: short stacking energy: -630.706 Base-Backbone interact. energy: 3.604 local terms energy: -613.685566 where: bonds (distance) C4'-P energy: -106.821 bonds (distance) P-C4' energy: -117.322 flat angles C4'-P-C4' energy: -137.209 flat angles P-C4'-P energy: -78.260 tors. eta vs tors. theta energy: -174.073 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2092.547385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.547385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.864413 (E_RNA) where: Base-Base interactions energy: -1503.273 where: short stacking energy: -619.996 Base-Backbone interact. energy: -1.011 local terms energy: -597.581179 where: bonds (distance) C4'-P energy: -95.117 bonds (distance) P-C4' energy: -114.767 flat angles C4'-P-C4' energy: -136.837 flat angles P-C4'-P energy: -92.682 tors. eta vs tors. theta energy: -158.179 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: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2051.014618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.014618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.764380 (E_RNA) where: Base-Base interactions energy: -1485.847 where: short stacking energy: -604.517 Base-Backbone interact. energy: -5.719 local terms energy: -564.197952 where: bonds (distance) C4'-P energy: -113.528 bonds (distance) P-C4' energy: -93.725 flat angles C4'-P-C4' energy: -111.202 flat angles P-C4'-P energy: -87.347 tors. eta vs tors. theta energy: -158.396 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1897.278065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.278065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.009655 (E_RNA) where: Base-Base interactions energy: -1374.696 where: short stacking energy: -568.881 Base-Backbone interact. energy: -2.368 local terms energy: -523.945777 where: bonds (distance) C4'-P energy: -87.941 bonds (distance) P-C4' energy: -102.104 flat angles C4'-P-C4' energy: -114.807 flat angles P-C4'-P energy: -76.943 tors. eta vs tors. theta energy: -142.150 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1798.320326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.320326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.513331 (E_RNA) where: Base-Base interactions energy: -1303.923 where: short stacking energy: -546.618 Base-Backbone interact. energy: -1.496 local terms energy: -499.095225 where: bonds (distance) C4'-P energy: -84.945 bonds (distance) P-C4' energy: -71.633 flat angles C4'-P-C4' energy: -123.718 flat angles P-C4'-P energy: -77.330 tors. eta vs tors. theta energy: -141.469 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: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1793.392687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.392687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.150275 (E_RNA) where: Base-Base interactions energy: -1305.527 where: short stacking energy: -555.906 Base-Backbone interact. energy: 0.908 local terms energy: -492.531481 where: bonds (distance) C4'-P energy: -98.414 bonds (distance) P-C4' energy: -82.475 flat angles C4'-P-C4' energy: -102.412 flat angles P-C4'-P energy: -62.845 tors. eta vs tors. theta energy: -146.386 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1675.400452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.400452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.809302 (E_RNA) where: Base-Base interactions energy: -1198.104 where: short stacking energy: -511.314 Base-Backbone interact. energy: 0.133 local terms energy: -482.838547 where: bonds (distance) C4'-P energy: -75.041 bonds (distance) P-C4' energy: -87.848 flat angles C4'-P-C4' energy: -104.832 flat angles P-C4'-P energy: -69.889 tors. eta vs tors. theta energy: -145.228 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: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1611.245463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.245463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.119227 (E_RNA) where: Base-Base interactions energy: -1187.546 where: short stacking energy: -478.861 Base-Backbone interact. energy: -1.367 local terms energy: -431.205578 where: bonds (distance) C4'-P energy: -66.264 bonds (distance) P-C4' energy: -77.242 flat angles C4'-P-C4' energy: -97.586 flat angles P-C4'-P energy: -68.212 tors. eta vs tors. theta energy: -121.902 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: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1465.887208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.887208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.915112 (E_RNA) where: Base-Base interactions energy: -1038.230 where: short stacking energy: -424.542 Base-Backbone interact. energy: 1.788 local terms energy: -443.473196 where: bonds (distance) C4'-P energy: -88.513 bonds (distance) P-C4' energy: -93.001 flat angles C4'-P-C4' energy: -97.366 flat angles P-C4'-P energy: -51.960 tors. eta vs tors. theta energy: -112.634 Dist. restrs. and SS energy: 14.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2218.168205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.168205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.535562 (E_RNA) where: Base-Base interactions energy: -1614.319 where: short stacking energy: -657.637 Base-Backbone interact. energy: -2.628 local terms energy: -607.588917 where: bonds (distance) C4'-P energy: -106.601 bonds (distance) P-C4' energy: -108.397 flat angles C4'-P-C4' energy: -130.451 flat angles P-C4'-P energy: -85.362 tors. eta vs tors. theta energy: -176.777 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2177.920911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.920911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.100771 (E_RNA) where: Base-Base interactions energy: -1565.772 where: short stacking energy: -668.571 Base-Backbone interact. energy: -3.899 local terms energy: -610.429538 where: bonds (distance) C4'-P energy: -97.535 bonds (distance) P-C4' energy: -111.233 flat angles C4'-P-C4' energy: -135.247 flat angles P-C4'-P energy: -79.397 tors. eta vs tors. theta energy: -187.018 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2128.184305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.184305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.824483 (E_RNA) where: Base-Base interactions energy: -1554.686 where: short stacking energy: -616.512 Base-Backbone interact. energy: 4.700 local terms energy: -582.839274 where: bonds (distance) C4'-P energy: -117.173 bonds (distance) P-C4' energy: -96.780 flat angles C4'-P-C4' energy: -118.900 flat angles P-C4'-P energy: -88.802 tors. eta vs tors. theta energy: -161.185 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2023.075737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.075737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.507992 (E_RNA) where: Base-Base interactions energy: -1483.626 where: short stacking energy: -600.832 Base-Backbone interact. energy: -4.016 local terms energy: -543.866638 where: bonds (distance) C4'-P energy: -95.833 bonds (distance) P-C4' energy: -99.546 flat angles C4'-P-C4' energy: -122.682 flat angles P-C4'-P energy: -68.402 tors. eta vs tors. theta energy: -157.404 Dist. restrs. and SS energy: 8.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1888.556003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.556003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.834470 (E_RNA) where: Base-Base interactions energy: -1371.149 where: short stacking energy: -555.496 Base-Backbone interact. energy: 1.751 local terms energy: -521.436299 where: bonds (distance) C4'-P energy: -94.935 bonds (distance) P-C4' energy: -98.342 flat angles C4'-P-C4' energy: -121.534 flat angles P-C4'-P energy: -63.982 tors. eta vs tors. theta energy: -142.643 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: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1805.087753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.087753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.081212 (E_RNA) where: Base-Base interactions energy: -1292.671 where: short stacking energy: -547.070 Base-Backbone interact. energy: -1.352 local terms energy: -515.057619 where: bonds (distance) C4'-P energy: -88.358 bonds (distance) P-C4' energy: -97.816 flat angles C4'-P-C4' energy: -122.135 flat angles P-C4'-P energy: -69.345 tors. eta vs tors. theta energy: -137.403 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1790.668186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.668186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.491935 (E_RNA) where: Base-Base interactions energy: -1308.204 where: short stacking energy: -533.345 Base-Backbone interact. energy: 3.136 local terms energy: -491.423503 where: bonds (distance) C4'-P energy: -88.175 bonds (distance) P-C4' energy: -77.467 flat angles C4'-P-C4' energy: -115.415 flat angles P-C4'-P energy: -76.165 tors. eta vs tors. theta energy: -134.202 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1673.322290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.322290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.965879 (E_RNA) where: Base-Base interactions energy: -1204.738 where: short stacking energy: -502.890 Base-Backbone interact. energy: -2.673 local terms energy: -472.555696 where: bonds (distance) C4'-P energy: -89.520 bonds (distance) P-C4' energy: -101.663 flat angles C4'-P-C4' energy: -111.140 flat angles P-C4'-P energy: -46.294 tors. eta vs tors. theta energy: -123.939 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: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1540.603740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.603740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.328784 (E_RNA) where: Base-Base interactions energy: -1068.005 where: short stacking energy: -465.646 Base-Backbone interact. energy: -1.486 local terms energy: -480.837702 where: bonds (distance) C4'-P energy: -99.370 bonds (distance) P-C4' energy: -91.477 flat angles C4'-P-C4' energy: -97.419 flat angles P-C4'-P energy: -69.546 tors. eta vs tors. theta energy: -123.025 Dist. restrs. and SS energy: 9.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1559.747839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.747839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.539889 (E_RNA) where: Base-Base interactions energy: -1139.244 where: short stacking energy: -473.370 Base-Backbone interact. energy: -2.122 local terms energy: -435.173931 where: bonds (distance) C4'-P energy: -86.153 bonds (distance) P-C4' energy: -100.376 flat angles C4'-P-C4' energy: -89.298 flat angles P-C4'-P energy: -50.098 tors. eta vs tors. theta energy: -109.249 Dist. restrs. and SS energy: 16.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2227.303930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.303930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.530185 (E_RNA) where: Base-Base interactions energy: -1595.915 where: short stacking energy: -677.231 Base-Backbone interact. energy: 0.332 local terms energy: -638.947579 where: bonds (distance) C4'-P energy: -110.763 bonds (distance) P-C4' energy: -124.087 flat angles C4'-P-C4' energy: -133.179 flat angles P-C4'-P energy: -87.593 tors. eta vs tors. theta energy: -183.325 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2170.919538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.919538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.414177 (E_RNA) where: Base-Base interactions energy: -1554.118 where: short stacking energy: -640.114 Base-Backbone interact. energy: -1.399 local terms energy: -616.897368 where: bonds (distance) C4'-P energy: -107.331 bonds (distance) P-C4' energy: -110.771 flat angles C4'-P-C4' energy: -133.055 flat angles P-C4'-P energy: -88.376 tors. eta vs tors. theta energy: -177.364 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: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2108.007427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.007427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.586930 (E_RNA) where: Base-Base interactions energy: -1521.817 where: short stacking energy: -592.412 Base-Backbone interact. energy: -3.905 local terms energy: -585.864902 where: bonds (distance) C4'-P energy: -110.295 bonds (distance) P-C4' energy: -111.500 flat angles C4'-P-C4' energy: -128.103 flat angles P-C4'-P energy: -79.283 tors. eta vs tors. theta energy: -156.684 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: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2054.669903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.669903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.271953 (E_RNA) where: Base-Base interactions energy: -1487.884 where: short stacking energy: -603.015 Base-Backbone interact. energy: -0.228 local terms energy: -574.160061 where: bonds (distance) C4'-P energy: -100.389 bonds (distance) P-C4' energy: -109.782 flat angles C4'-P-C4' energy: -117.574 flat angles P-C4'-P energy: -87.698 tors. eta vs tors. theta energy: -158.717 Dist. restrs. and SS energy: 7.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1915.031926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.031926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.039379 (E_RNA) where: Base-Base interactions energy: -1376.585 where: short stacking energy: -581.845 Base-Backbone interact. energy: -1.893 local terms energy: -543.561369 where: bonds (distance) C4'-P energy: -107.690 bonds (distance) P-C4' energy: -91.159 flat angles C4'-P-C4' energy: -121.116 flat angles P-C4'-P energy: -74.951 tors. eta vs tors. theta energy: -148.645 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1836.680887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.680887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.100461 (E_RNA) where: Base-Base interactions energy: -1314.548 where: short stacking energy: -551.660 Base-Backbone interact. energy: -0.650 local terms energy: -525.902463 where: bonds (distance) C4'-P energy: -84.253 bonds (distance) P-C4' energy: -97.951 flat angles C4'-P-C4' energy: -112.936 flat angles P-C4'-P energy: -77.301 tors. eta vs tors. theta energy: -153.462 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1767.248595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.248595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.797652 (E_RNA) where: Base-Base interactions energy: -1265.255 where: short stacking energy: -541.089 Base-Backbone interact. energy: 0.583 local terms energy: -509.126077 where: bonds (distance) C4'-P energy: -95.914 bonds (distance) P-C4' energy: -81.875 flat angles C4'-P-C4' energy: -115.354 flat angles P-C4'-P energy: -76.563 tors. eta vs tors. theta energy: -139.420 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1694.064901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.064901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.138520 (E_RNA) where: Base-Base interactions energy: -1230.788 where: short stacking energy: -513.667 Base-Backbone interact. energy: -0.991 local terms energy: -470.359838 where: bonds (distance) C4'-P energy: -87.695 bonds (distance) P-C4' energy: -86.176 flat angles C4'-P-C4' energy: -106.859 flat angles P-C4'-P energy: -60.855 tors. eta vs tors. theta energy: -128.775 Dist. restrs. and SS energy: 8.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1515.183480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.183480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.719977 (E_RNA) where: Base-Base interactions energy: -1088.296 where: short stacking energy: -491.402 Base-Backbone interact. energy: -1.770 local terms energy: -439.654159 where: bonds (distance) C4'-P energy: -85.184 bonds (distance) P-C4' energy: -86.866 flat angles C4'-P-C4' energy: -105.866 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -119.635 Dist. restrs. and SS energy: 14.536 (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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1556.328769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.328769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.278736 (E_RNA) where: Base-Base interactions energy: -1106.703 where: short stacking energy: -451.259 Base-Backbone interact. energy: -1.776 local terms energy: -453.799584 where: bonds (distance) C4'-P energy: -94.462 bonds (distance) P-C4' energy: -87.545 flat angles C4'-P-C4' energy: -103.313 flat angles P-C4'-P energy: -49.025 tors. eta vs tors. theta energy: -119.455 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: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2233.950923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.950923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.906013 (E_RNA) where: Base-Base interactions energy: -1607.157 where: short stacking energy: -665.139 Base-Backbone interact. energy: -4.960 local terms energy: -628.789022 where: bonds (distance) C4'-P energy: -108.434 bonds (distance) P-C4' energy: -122.653 flat angles C4'-P-C4' energy: -126.700 flat angles P-C4'-P energy: -88.587 tors. eta vs tors. theta energy: -182.415 Dist. restrs. and SS energy: 6.955 (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: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2167.582681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.582681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.303601 (E_RNA) where: Base-Base interactions energy: -1553.105 where: short stacking energy: -653.005 Base-Backbone interact. energy: -3.091 local terms energy: -613.107598 where: bonds (distance) C4'-P energy: -113.590 bonds (distance) P-C4' energy: -104.687 flat angles C4'-P-C4' energy: -130.706 flat angles P-C4'-P energy: -82.073 tors. eta vs tors. theta energy: -182.051 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: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2090.683251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.683251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.033207 (E_RNA) where: Base-Base interactions energy: -1503.348 where: short stacking energy: -610.460 Base-Backbone interact. energy: -1.835 local terms energy: -596.849899 where: bonds (distance) C4'-P energy: -109.506 bonds (distance) P-C4' energy: -113.164 flat angles C4'-P-C4' energy: -126.442 flat angles P-C4'-P energy: -83.206 tors. eta vs tors. theta energy: -164.533 Dist. restrs. and SS energy: 11.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2078.560392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.560392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.979095 (E_RNA) where: Base-Base interactions energy: -1504.604 where: short stacking energy: -627.371 Base-Backbone interact. energy: -2.052 local terms energy: -579.322869 where: bonds (distance) C4'-P energy: -96.983 bonds (distance) P-C4' energy: -100.072 flat angles C4'-P-C4' energy: -123.083 flat angles P-C4'-P energy: -76.698 tors. eta vs tors. theta energy: -182.486 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: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1912.155559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.155559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.417369 (E_RNA) where: Base-Base interactions energy: -1362.779 where: short stacking energy: -561.374 Base-Backbone interact. energy: -1.353 local terms energy: -554.285549 where: bonds (distance) C4'-P energy: -109.824 bonds (distance) P-C4' energy: -90.080 flat angles C4'-P-C4' energy: -118.549 flat angles P-C4'-P energy: -90.508 tors. eta vs tors. theta energy: -145.325 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1850.780377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.780377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.151427 (E_RNA) where: Base-Base interactions energy: -1332.116 where: short stacking energy: -558.289 Base-Backbone interact. energy: -1.745 local terms energy: -522.289711 where: bonds (distance) C4'-P energy: -97.723 bonds (distance) P-C4' energy: -97.887 flat angles C4'-P-C4' energy: -112.918 flat angles P-C4'-P energy: -73.193 tors. eta vs tors. theta energy: -140.568 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1747.478993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.478993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.888458 (E_RNA) where: Base-Base interactions energy: -1243.401 where: short stacking energy: -522.397 Base-Backbone interact. energy: -2.112 local terms energy: -508.375783 where: bonds (distance) C4'-P energy: -79.096 bonds (distance) P-C4' energy: -103.077 flat angles C4'-P-C4' energy: -114.220 flat angles P-C4'-P energy: -74.723 tors. eta vs tors. theta energy: -137.259 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1739.495281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.495281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.935437 (E_RNA) where: Base-Base interactions energy: -1262.570 where: short stacking energy: -554.013 Base-Backbone interact. energy: 3.603 local terms energy: -486.968617 where: bonds (distance) C4'-P energy: -97.038 bonds (distance) P-C4' energy: -70.484 flat angles C4'-P-C4' energy: -99.914 flat angles P-C4'-P energy: -68.734 tors. eta vs tors. theta energy: -150.799 Dist. restrs. and SS energy: 6.440 (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: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1620.097320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.097320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.003993 (E_RNA) where: Base-Base interactions energy: -1144.975 where: short stacking energy: -461.487 Base-Backbone interact. energy: 1.948 local terms energy: -483.976158 where: bonds (distance) C4'-P energy: -95.120 bonds (distance) P-C4' energy: -107.514 flat angles C4'-P-C4' energy: -101.708 flat angles P-C4'-P energy: -56.586 tors. eta vs tors. theta energy: -123.049 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1473.364141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.364141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.325294 (E_RNA) where: Base-Base interactions energy: -1037.294 where: short stacking energy: -422.404 Base-Backbone interact. energy: -1.042 local terms energy: -451.989511 where: bonds (distance) C4'-P energy: -95.415 bonds (distance) P-C4' energy: -93.533 flat angles C4'-P-C4' energy: -90.660 flat angles P-C4'-P energy: -58.172 tors. eta vs tors. theta energy: -114.209 Dist. restrs. and SS energy: 16.961 (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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2251.827917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.827917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.693445 (E_RNA) where: Base-Base interactions energy: -1620.231 where: short stacking energy: -685.347 Base-Backbone interact. energy: -2.783 local terms energy: -634.679319 where: bonds (distance) C4'-P energy: -95.789 bonds (distance) P-C4' energy: -127.592 flat angles C4'-P-C4' energy: -130.183 flat angles P-C4'-P energy: -94.015 tors. eta vs tors. theta energy: -187.100 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: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2184.721054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.721054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.844262 (E_RNA) where: Base-Base interactions energy: -1565.925 where: short stacking energy: -647.810 Base-Backbone interact. energy: -2.655 local terms energy: -619.263996 where: bonds (distance) C4'-P energy: -119.574 bonds (distance) P-C4' energy: -114.206 flat angles C4'-P-C4' energy: -120.984 flat angles P-C4'-P energy: -86.679 tors. eta vs tors. theta energy: -177.821 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: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2091.435967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.435967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.553116 (E_RNA) where: Base-Base interactions energy: -1514.288 where: short stacking energy: -629.343 Base-Backbone interact. energy: -1.839 local terms energy: -585.426093 where: bonds (distance) C4'-P energy: -99.905 bonds (distance) P-C4' energy: -107.238 flat angles C4'-P-C4' energy: -120.309 flat angles P-C4'-P energy: -86.270 tors. eta vs tors. theta energy: -171.705 Dist. restrs. and SS energy: 10.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2056.556095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.556095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.496717 (E_RNA) where: Base-Base interactions energy: -1515.377 where: short stacking energy: -620.036 Base-Backbone interact. energy: -3.121 local terms energy: -541.998376 where: bonds (distance) C4'-P energy: -96.587 bonds (distance) P-C4' energy: -78.889 flat angles C4'-P-C4' energy: -121.378 flat angles P-C4'-P energy: -85.305 tors. eta vs tors. theta energy: -159.840 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1927.316629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.316629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.173957 (E_RNA) where: Base-Base interactions energy: -1405.004 where: short stacking energy: -590.014 Base-Backbone interact. energy: 3.392 local terms energy: -528.562339 where: bonds (distance) C4'-P energy: -84.963 bonds (distance) P-C4' energy: -97.643 flat angles C4'-P-C4' energy: -115.044 flat angles P-C4'-P energy: -69.587 tors. eta vs tors. theta energy: -161.325 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1806.740940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.740940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.467515 (E_RNA) where: Base-Base interactions energy: -1296.507 where: short stacking energy: -528.581 Base-Backbone interact. energy: -2.343 local terms energy: -514.617593 where: bonds (distance) C4'-P energy: -95.180 bonds (distance) P-C4' energy: -89.073 flat angles C4'-P-C4' energy: -109.552 flat angles P-C4'-P energy: -79.341 tors. eta vs tors. theta energy: -141.472 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1720.178057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.178057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.176325 (E_RNA) where: Base-Base interactions energy: -1249.048 where: short stacking energy: -525.377 Base-Backbone interact. energy: -2.142 local terms energy: -475.985977 where: bonds (distance) C4'-P energy: -75.611 bonds (distance) P-C4' energy: -79.727 flat angles C4'-P-C4' energy: -114.441 flat angles P-C4'-P energy: -66.238 tors. eta vs tors. theta energy: -139.970 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1680.902778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.902778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.244872 (E_RNA) where: Base-Base interactions energy: -1220.714 where: short stacking energy: -528.450 Base-Backbone interact. energy: -1.207 local terms energy: -466.323936 where: bonds (distance) C4'-P energy: -92.191 bonds (distance) P-C4' energy: -94.804 flat angles C4'-P-C4' energy: -104.048 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -139.611 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1729.582915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.582915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.237940 (E_RNA) where: Base-Base interactions energy: -1254.117 where: short stacking energy: -504.061 Base-Backbone interact. energy: -1.580 local terms energy: -478.541233 where: bonds (distance) C4'-P energy: -84.957 bonds (distance) P-C4' energy: -88.732 flat angles C4'-P-C4' energy: -106.487 flat angles P-C4'-P energy: -67.820 tors. eta vs tors. theta energy: -130.545 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1521.685119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.685119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.785736 (E_RNA) where: Base-Base interactions energy: -1100.655 where: short stacking energy: -479.056 Base-Backbone interact. energy: -1.975 local terms energy: -427.156244 where: bonds (distance) C4'-P energy: -80.986 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -108.800 flat angles P-C4'-P energy: -65.682 tors. eta vs tors. theta energy: -114.597 Dist. restrs. and SS energy: 8.101 (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: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2220.500258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.500258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.683507 (E_RNA) where: Base-Base interactions energy: -1597.899 where: short stacking energy: -674.871 Base-Backbone interact. energy: -3.338 local terms energy: -626.445849 where: bonds (distance) C4'-P energy: -111.294 bonds (distance) P-C4' energy: -114.761 flat angles C4'-P-C4' energy: -128.153 flat angles P-C4'-P energy: -88.613 tors. eta vs tors. theta energy: -183.625 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2172.972276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.972276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.456585 (E_RNA) where: Base-Base interactions energy: -1559.173 where: short stacking energy: -642.079 Base-Backbone interact. energy: -1.426 local terms energy: -614.857642 where: bonds (distance) C4'-P energy: -118.088 bonds (distance) P-C4' energy: -106.731 flat angles C4'-P-C4' energy: -135.958 flat angles P-C4'-P energy: -86.422 tors. eta vs tors. theta energy: -167.658 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2085.033757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.033757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.890693 (E_RNA) where: Base-Base interactions energy: -1496.245 where: short stacking energy: -629.899 Base-Backbone interact. energy: -4.055 local terms energy: -594.590530 where: bonds (distance) C4'-P energy: -106.570 bonds (distance) P-C4' energy: -116.013 flat angles C4'-P-C4' energy: -121.907 flat angles P-C4'-P energy: -82.829 tors. eta vs tors. theta energy: -167.271 Dist. restrs. and SS energy: 9.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2071.177730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.177730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.114138 (E_RNA) where: Base-Base interactions energy: -1509.086 where: short stacking energy: -628.070 Base-Backbone interact. energy: 0.250 local terms energy: -568.278212 where: bonds (distance) C4'-P energy: -98.428 bonds (distance) P-C4' energy: -109.714 flat angles C4'-P-C4' energy: -115.934 flat angles P-C4'-P energy: -85.658 tors. eta vs tors. theta energy: -158.544 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1904.438209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.438209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.433201 (E_RNA) where: Base-Base interactions energy: -1378.894 where: short stacking energy: -556.999 Base-Backbone interact. energy: -2.068 local terms energy: -529.471911 where: bonds (distance) C4'-P energy: -102.416 bonds (distance) P-C4' energy: -95.939 flat angles C4'-P-C4' energy: -116.075 flat angles P-C4'-P energy: -76.124 tors. eta vs tors. theta energy: -138.918 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1861.126089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.126089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.078780 (E_RNA) where: Base-Base interactions energy: -1331.919 where: short stacking energy: -546.493 Base-Backbone interact. energy: -4.091 local terms energy: -532.069046 where: bonds (distance) C4'-P energy: -94.933 bonds (distance) P-C4' energy: -94.892 flat angles C4'-P-C4' energy: -115.541 flat angles P-C4'-P energy: -86.163 tors. eta vs tors. theta energy: -140.539 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1742.625257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.625257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.019655 (E_RNA) where: Base-Base interactions energy: -1225.610 where: short stacking energy: -527.304 Base-Backbone interact. energy: -1.686 local terms energy: -519.723616 where: bonds (distance) C4'-P energy: -99.043 bonds (distance) P-C4' energy: -99.359 flat angles C4'-P-C4' energy: -107.158 flat angles P-C4'-P energy: -75.813 tors. eta vs tors. theta energy: -138.349 Dist. restrs. and SS energy: 4.394 (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: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1646.673872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.673872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.630846 (E_RNA) where: Base-Base interactions energy: -1191.867 where: short stacking energy: -493.593 Base-Backbone interact. energy: -1.444 local terms energy: -458.320262 where: bonds (distance) C4'-P energy: -82.934 bonds (distance) P-C4' energy: -88.303 flat angles C4'-P-C4' energy: -97.685 flat angles P-C4'-P energy: -68.976 tors. eta vs tors. theta energy: -120.422 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1709.534988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.534988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.589539 (E_RNA) where: Base-Base interactions energy: -1241.060 where: short stacking energy: -506.257 Base-Backbone interact. energy: 4.813 local terms energy: -477.342678 where: bonds (distance) C4'-P energy: -87.212 bonds (distance) P-C4' energy: -87.014 flat angles C4'-P-C4' energy: -104.647 flat angles P-C4'-P energy: -62.790 tors. eta vs tors. theta energy: -135.680 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1490.991626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.991626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.326639 (E_RNA) where: Base-Base interactions energy: -1052.151 where: short stacking energy: -441.183 Base-Backbone interact. energy: -2.612 local terms energy: -444.563469 where: bonds (distance) C4'-P energy: -82.363 bonds (distance) P-C4' energy: -97.692 flat angles C4'-P-C4' energy: -99.165 flat angles P-C4'-P energy: -52.003 tors. eta vs tors. theta energy: -113.340 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: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2238.968487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.968487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.705463 (E_RNA) where: Base-Base interactions energy: -1614.342 where: short stacking energy: -659.542 Base-Backbone interact. energy: -2.068 local terms energy: -628.295197 where: bonds (distance) C4'-P energy: -106.334 bonds (distance) P-C4' energy: -112.563 flat angles C4'-P-C4' energy: -131.683 flat angles P-C4'-P energy: -101.319 tors. eta vs tors. theta energy: -176.397 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2161.292250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.292250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.605846 (E_RNA) where: Base-Base interactions energy: -1546.566 where: short stacking energy: -639.240 Base-Backbone interact. energy: -1.740 local terms energy: -615.299726 where: bonds (distance) C4'-P energy: -89.825 bonds (distance) P-C4' energy: -109.382 flat angles C4'-P-C4' energy: -142.481 flat angles P-C4'-P energy: -93.867 tors. eta vs tors. theta energy: -179.745 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2083.695155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.695155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.821782 (E_RNA) where: Base-Base interactions energy: -1510.457 where: short stacking energy: -643.758 Base-Backbone interact. energy: 4.960 local terms energy: -589.324656 where: bonds (distance) C4'-P energy: -113.697 bonds (distance) P-C4' energy: -94.233 flat angles C4'-P-C4' energy: -131.369 flat angles P-C4'-P energy: -83.984 tors. eta vs tors. theta energy: -166.041 Dist. restrs. and SS energy: 11.127 (S_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: 321 Temperature: 1.050000 Total energy: -2055.732362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.732362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.721273 (E_RNA) where: Base-Base interactions energy: -1497.904 where: short stacking energy: -614.948 Base-Backbone interact. energy: 0.714 local terms energy: -561.530909 where: bonds (distance) C4'-P energy: -92.718 bonds (distance) P-C4' energy: -102.709 flat angles C4'-P-C4' energy: -130.968 flat angles P-C4'-P energy: -72.807 tors. eta vs tors. theta energy: -162.328 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: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1919.855906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.855906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.310148 (E_RNA) where: Base-Base interactions energy: -1366.746 where: short stacking energy: -564.410 Base-Backbone interact. energy: -1.591 local terms energy: -555.973008 where: bonds (distance) C4'-P energy: -104.388 bonds (distance) P-C4' energy: -94.327 flat angles C4'-P-C4' energy: -124.786 flat angles P-C4'-P energy: -83.880 tors. eta vs tors. theta energy: -148.591 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1873.635672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.635672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.499499 (E_RNA) where: Base-Base interactions energy: -1354.888 where: short stacking energy: -560.769 Base-Backbone interact. energy: -2.429 local terms energy: -523.182927 where: bonds (distance) C4'-P energy: -88.738 bonds (distance) P-C4' energy: -100.578 flat angles C4'-P-C4' energy: -116.287 flat angles P-C4'-P energy: -69.874 tors. eta vs tors. theta energy: -147.705 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: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1733.894025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.894025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.437415 (E_RNA) where: Base-Base interactions energy: -1222.500 where: short stacking energy: -513.094 Base-Backbone interact. energy: -1.336 local terms energy: -528.601876 where: bonds (distance) C4'-P energy: -92.019 bonds (distance) P-C4' energy: -107.644 flat angles C4'-P-C4' energy: -121.681 flat angles P-C4'-P energy: -75.888 tors. eta vs tors. theta energy: -131.370 Dist. restrs. and SS energy: 18.543 (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: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1736.401598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.401598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.409560 (E_RNA) where: Base-Base interactions energy: -1263.473 where: short stacking energy: -524.551 Base-Backbone interact. energy: -0.278 local terms energy: -478.657982 where: bonds (distance) C4'-P energy: -83.269 bonds (distance) P-C4' energy: -100.759 flat angles C4'-P-C4' energy: -109.312 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -137.614 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: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1616.397799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.397799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.679675 (E_RNA) where: Base-Base interactions energy: -1157.443 where: short stacking energy: -491.152 Base-Backbone interact. energy: -1.515 local terms energy: -463.721107 where: bonds (distance) C4'-P energy: -88.393 bonds (distance) P-C4' energy: -86.647 flat angles C4'-P-C4' energy: -104.765 flat angles P-C4'-P energy: -69.266 tors. eta vs tors. theta energy: -114.650 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1497.111476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.111476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.855910 (E_RNA) where: Base-Base interactions energy: -1064.411 where: short stacking energy: -432.473 Base-Backbone interact. energy: -3.712 local terms energy: -437.732799 where: bonds (distance) C4'-P energy: -86.696 bonds (distance) P-C4' energy: -92.131 flat angles C4'-P-C4' energy: -100.987 flat angles P-C4'-P energy: -48.665 tors. eta vs tors. theta energy: -109.254 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2182.453084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.453084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.753766 (E_RNA) where: Base-Base interactions energy: -1554.950 where: short stacking energy: -646.533 Base-Backbone interact. energy: 3.140 local terms energy: -632.944087 where: bonds (distance) C4'-P energy: -117.744 bonds (distance) P-C4' energy: -118.685 flat angles C4'-P-C4' energy: -128.712 flat angles P-C4'-P energy: -94.031 tors. eta vs tors. theta energy: -173.771 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2185.452783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.452783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.849436 (E_RNA) where: Base-Base interactions energy: -1574.320 where: short stacking energy: -662.794 Base-Backbone interact. energy: -0.888 local terms energy: -617.640868 where: bonds (distance) C4'-P energy: -114.748 bonds (distance) P-C4' energy: -103.697 flat angles C4'-P-C4' energy: -132.331 flat angles P-C4'-P energy: -91.360 tors. eta vs tors. theta energy: -175.506 Dist. restrs. and SS energy: 7.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2087.087286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.087286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.693476 (E_RNA) where: Base-Base interactions energy: -1539.887 where: short stacking energy: -616.551 Base-Backbone interact. energy: 0.094 local terms energy: -552.900767 where: bonds (distance) C4'-P energy: -103.301 bonds (distance) P-C4' energy: -92.455 flat angles C4'-P-C4' energy: -121.075 flat angles P-C4'-P energy: -72.287 tors. eta vs tors. theta energy: -163.782 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2048.278504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.278504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.696205 (E_RNA) where: Base-Base interactions energy: -1465.469 where: short stacking energy: -610.277 Base-Backbone interact. energy: -1.349 local terms energy: -591.878822 where: bonds (distance) C4'-P energy: -109.574 bonds (distance) P-C4' energy: -118.632 flat angles C4'-P-C4' energy: -122.427 flat angles P-C4'-P energy: -79.175 tors. eta vs tors. theta energy: -162.071 Dist. restrs. and SS energy: 10.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1906.248099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.248099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.110303 (E_RNA) where: Base-Base interactions energy: -1369.547 where: short stacking energy: -574.092 Base-Backbone interact. energy: 0.892 local terms energy: -540.454821 where: bonds (distance) C4'-P energy: -97.971 bonds (distance) P-C4' energy: -95.482 flat angles C4'-P-C4' energy: -128.628 flat angles P-C4'-P energy: -75.627 tors. eta vs tors. theta energy: -142.747 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1849.669690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.669690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.763503 (E_RNA) where: Base-Base interactions energy: -1318.261 where: short stacking energy: -557.229 Base-Backbone interact. energy: -1.548 local terms energy: -534.954468 where: bonds (distance) C4'-P energy: -88.042 bonds (distance) P-C4' energy: -104.481 flat angles C4'-P-C4' energy: -116.389 flat angles P-C4'-P energy: -86.224 tors. eta vs tors. theta energy: -139.818 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1802.017373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.017373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.891716 (E_RNA) where: Base-Base interactions energy: -1314.137 where: short stacking energy: -539.311 Base-Backbone interact. energy: -1.063 local terms energy: -492.691287 where: bonds (distance) C4'-P energy: -96.258 bonds (distance) P-C4' energy: -90.800 flat angles C4'-P-C4' energy: -119.399 flat angles P-C4'-P energy: -61.868 tors. eta vs tors. theta energy: -124.366 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1674.272823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.272823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.811952 (E_RNA) where: Base-Base interactions energy: -1220.137 where: short stacking energy: -515.490 Base-Backbone interact. energy: -0.784 local terms energy: -463.891337 where: bonds (distance) C4'-P energy: -100.186 bonds (distance) P-C4' energy: -80.891 flat angles C4'-P-C4' energy: -109.060 flat angles P-C4'-P energy: -57.123 tors. eta vs tors. theta energy: -116.632 Dist. restrs. and SS energy: 10.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1620.753368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.753368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.472809 (E_RNA) where: Base-Base interactions energy: -1150.986 where: short stacking energy: -476.615 Base-Backbone interact. energy: 2.173 local terms energy: -478.659831 where: bonds (distance) C4'-P energy: -84.768 bonds (distance) P-C4' energy: -96.130 flat angles C4'-P-C4' energy: -105.095 flat angles P-C4'-P energy: -70.187 tors. eta vs tors. theta energy: -122.480 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1524.397320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.397320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.144957 (E_RNA) where: Base-Base interactions energy: -1069.003 where: short stacking energy: -463.348 Base-Backbone interact. energy: 0.123 local terms energy: -467.265118 where: bonds (distance) C4'-P energy: -87.791 bonds (distance) P-C4' energy: -107.376 flat angles C4'-P-C4' energy: -109.685 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -114.589 Dist. restrs. and SS energy: 11.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2186.763152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.763152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.224907 (E_RNA) where: Base-Base interactions energy: -1557.244 where: short stacking energy: -663.507 Base-Backbone interact. energy: -1.689 local terms energy: -630.291994 where: bonds (distance) C4'-P energy: -117.357 bonds (distance) P-C4' energy: -112.502 flat angles C4'-P-C4' energy: -132.579 flat angles P-C4'-P energy: -95.419 tors. eta vs tors. theta energy: -172.435 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2208.974008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.974008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.749102 (E_RNA) where: Base-Base interactions energy: -1587.324 where: short stacking energy: -660.607 Base-Backbone interact. energy: -1.693 local terms energy: -627.732437 where: bonds (distance) C4'-P energy: -104.715 bonds (distance) P-C4' energy: -109.607 flat angles C4'-P-C4' energy: -142.324 flat angles P-C4'-P energy: -92.672 tors. eta vs tors. theta energy: -178.413 Dist. restrs. and SS energy: 7.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2115.960304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.960304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.493877 (E_RNA) where: Base-Base interactions energy: -1527.175 where: short stacking energy: -621.291 Base-Backbone interact. energy: -1.318 local terms energy: -595.000625 where: bonds (distance) C4'-P energy: -101.376 bonds (distance) P-C4' energy: -113.591 flat angles C4'-P-C4' energy: -124.088 flat angles P-C4'-P energy: -86.996 tors. eta vs tors. theta energy: -168.949 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2075.660164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.660164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.002236 (E_RNA) where: Base-Base interactions energy: -1525.113 where: short stacking energy: -638.952 Base-Backbone interact. energy: -1.890 local terms energy: -555.998930 where: bonds (distance) C4'-P energy: -110.071 bonds (distance) P-C4' energy: -92.305 flat angles C4'-P-C4' energy: -123.595 flat angles P-C4'-P energy: -68.049 tors. eta vs tors. theta energy: -161.979 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1903.068549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.068549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.908375 (E_RNA) where: Base-Base interactions energy: -1367.938 where: short stacking energy: -565.855 Base-Backbone interact. energy: 1.190 local terms energy: -538.160927 where: bonds (distance) C4'-P energy: -94.949 bonds (distance) P-C4' energy: -111.928 flat angles C4'-P-C4' energy: -107.442 flat angles P-C4'-P energy: -75.395 tors. eta vs tors. theta energy: -148.447 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1819.035756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.035756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.893761 (E_RNA) where: Base-Base interactions energy: -1348.058 where: short stacking energy: -557.669 Base-Backbone interact. energy: 2.813 local terms energy: -480.648509 where: bonds (distance) C4'-P energy: -85.376 bonds (distance) P-C4' energy: -90.461 flat angles C4'-P-C4' energy: -104.020 flat angles P-C4'-P energy: -51.979 tors. eta vs tors. theta energy: -148.812 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1766.740174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.740174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.612789 (E_RNA) where: Base-Base interactions energy: -1285.049 where: short stacking energy: -527.978 Base-Backbone interact. energy: -1.228 local terms energy: -482.335822 where: bonds (distance) C4'-P energy: -89.644 bonds (distance) P-C4' energy: -97.888 flat angles C4'-P-C4' energy: -102.930 flat angles P-C4'-P energy: -68.766 tors. eta vs tors. theta energy: -123.107 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: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1681.121383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.121383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.608238 (E_RNA) where: Base-Base interactions energy: -1192.145 where: short stacking energy: -500.229 Base-Backbone interact. energy: -1.883 local terms energy: -492.579838 where: bonds (distance) C4'-P energy: -84.826 bonds (distance) P-C4' energy: -106.736 flat angles C4'-P-C4' energy: -110.196 flat angles P-C4'-P energy: -69.518 tors. eta vs tors. theta energy: -121.303 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: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1626.722012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.722012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.167820 (E_RNA) where: Base-Base interactions energy: -1177.045 where: short stacking energy: -488.609 Base-Backbone interact. energy: 2.027 local terms energy: -466.150149 where: bonds (distance) C4'-P energy: -91.599 bonds (distance) P-C4' energy: -81.619 flat angles C4'-P-C4' energy: -105.915 flat angles P-C4'-P energy: -67.225 tors. eta vs tors. theta energy: -119.792 Dist. restrs. and SS energy: 14.446 (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: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1517.895122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.895122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.666664 (E_RNA) where: Base-Base interactions energy: -1115.262 where: short stacking energy: -459.436 Base-Backbone interact. energy: -2.704 local terms energy: -407.701275 where: bonds (distance) C4'-P energy: -73.695 bonds (distance) P-C4' energy: -67.616 flat angles C4'-P-C4' energy: -100.297 flat angles P-C4'-P energy: -54.876 tors. eta vs tors. theta energy: -111.217 Dist. restrs. and SS energy: 7.772 (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: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2236.665173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.665173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.434989 (E_RNA) where: Base-Base interactions energy: -1604.852 where: short stacking energy: -665.698 Base-Backbone interact. energy: -1.162 local terms energy: -637.421229 where: bonds (distance) C4'-P energy: -104.605 bonds (distance) P-C4' energy: -117.770 flat angles C4'-P-C4' energy: -130.078 flat angles P-C4'-P energy: -95.872 tors. eta vs tors. theta energy: -189.097 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2137.294651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.294651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.364313 (E_RNA) where: Base-Base interactions energy: -1523.573 where: short stacking energy: -643.644 Base-Backbone interact. energy: -1.668 local terms energy: -614.123187 where: bonds (distance) C4'-P energy: -105.750 bonds (distance) P-C4' energy: -105.206 flat angles C4'-P-C4' energy: -138.912 flat angles P-C4'-P energy: -83.092 tors. eta vs tors. theta energy: -181.163 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2079.089568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.089568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.582623 (E_RNA) where: Base-Base interactions energy: -1517.364 where: short stacking energy: -612.629 Base-Backbone interact. energy: -1.958 local terms energy: -565.261225 where: bonds (distance) C4'-P energy: -89.734 bonds (distance) P-C4' energy: -108.709 flat angles C4'-P-C4' energy: -128.010 flat angles P-C4'-P energy: -75.660 tors. eta vs tors. theta energy: -163.149 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: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2044.825456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.825456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.589707 (E_RNA) where: Base-Base interactions energy: -1492.677 where: short stacking energy: -619.745 Base-Backbone interact. energy: 3.755 local terms energy: -563.668116 where: bonds (distance) C4'-P energy: -96.747 bonds (distance) P-C4' energy: -99.401 flat angles C4'-P-C4' energy: -126.903 flat angles P-C4'-P energy: -76.444 tors. eta vs tors. theta energy: -164.173 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: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1903.928440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.928440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.138335 (E_RNA) where: Base-Base interactions energy: -1357.361 where: short stacking energy: -540.529 Base-Backbone interact. energy: 0.902 local terms energy: -550.679321 where: bonds (distance) C4'-P energy: -99.214 bonds (distance) P-C4' energy: -101.529 flat angles C4'-P-C4' energy: -121.220 flat angles P-C4'-P energy: -77.817 tors. eta vs tors. theta energy: -150.899 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1814.219131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.219131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.557153 (E_RNA) where: Base-Base interactions energy: -1319.665 where: short stacking energy: -518.546 Base-Backbone interact. energy: -0.245 local terms energy: -499.647107 where: bonds (distance) C4'-P energy: -91.460 bonds (distance) P-C4' energy: -103.169 flat angles C4'-P-C4' energy: -112.009 flat angles P-C4'-P energy: -62.148 tors. eta vs tors. theta energy: -130.862 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1864.797242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.797242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.619189 (E_RNA) where: Base-Base interactions energy: -1332.672 where: short stacking energy: -549.011 Base-Backbone interact. energy: 1.381 local terms energy: -535.328537 where: bonds (distance) C4'-P energy: -97.460 bonds (distance) P-C4' energy: -107.406 flat angles C4'-P-C4' energy: -114.023 flat angles P-C4'-P energy: -71.765 tors. eta vs tors. theta energy: -144.676 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1662.614051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.614051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.411707 (E_RNA) where: Base-Base interactions energy: -1203.736 where: short stacking energy: -487.376 Base-Backbone interact. energy: -2.019 local terms energy: -459.656580 where: bonds (distance) C4'-P energy: -87.385 bonds (distance) P-C4' energy: -90.649 flat angles C4'-P-C4' energy: -86.149 flat angles P-C4'-P energy: -71.855 tors. eta vs tors. theta energy: -123.618 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1596.119935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.119935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.268209 (E_RNA) where: Base-Base interactions energy: -1168.784 where: short stacking energy: -484.920 Base-Backbone interact. energy: 1.136 local terms energy: -435.620448 where: bonds (distance) C4'-P energy: -80.832 bonds (distance) P-C4' energy: -65.979 flat angles C4'-P-C4' energy: -112.290 flat angles P-C4'-P energy: -83.951 tors. eta vs tors. theta energy: -92.569 Dist. restrs. and SS energy: 7.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1524.198841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.198841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.184372 (E_RNA) where: Base-Base interactions energy: -1105.663 where: short stacking energy: -460.562 Base-Backbone interact. energy: -0.342 local terms energy: -430.179751 where: bonds (distance) C4'-P energy: -72.730 bonds (distance) P-C4' energy: -85.328 flat angles C4'-P-C4' energy: -119.310 flat angles P-C4'-P energy: -57.106 tors. eta vs tors. theta energy: -95.706 Dist. restrs. and SS energy: 11.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2220.047652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.047652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.364123 (E_RNA) where: Base-Base interactions energy: -1599.090 where: short stacking energy: -657.928 Base-Backbone interact. energy: -3.570 local terms energy: -623.704745 where: bonds (distance) C4'-P energy: -123.841 bonds (distance) P-C4' energy: -100.795 flat angles C4'-P-C4' energy: -135.500 flat angles P-C4'-P energy: -86.229 tors. eta vs tors. theta energy: -177.340 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: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2161.785860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.785860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.121653 (E_RNA) where: Base-Base interactions energy: -1532.957 where: short stacking energy: -650.303 Base-Backbone interact. energy: -0.874 local terms energy: -633.290177 where: bonds (distance) C4'-P energy: -113.774 bonds (distance) P-C4' energy: -102.272 flat angles C4'-P-C4' energy: -130.838 flat angles P-C4'-P energy: -100.902 tors. eta vs tors. theta energy: -185.505 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: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2101.947140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.947140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.528310 (E_RNA) where: Base-Base interactions energy: -1514.594 where: short stacking energy: -602.720 Base-Backbone interact. energy: -2.218 local terms energy: -590.716474 where: bonds (distance) C4'-P energy: -112.193 bonds (distance) P-C4' energy: -98.493 flat angles C4'-P-C4' energy: -122.340 flat angles P-C4'-P energy: -98.886 tors. eta vs tors. theta energy: -158.804 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2037.794004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.794004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.358969 (E_RNA) where: Base-Base interactions energy: -1457.176 where: short stacking energy: -584.541 Base-Backbone interact. energy: -2.612 local terms energy: -589.570715 where: bonds (distance) C4'-P energy: -106.164 bonds (distance) P-C4' energy: -112.053 flat angles C4'-P-C4' energy: -120.921 flat angles P-C4'-P energy: -87.542 tors. eta vs tors. theta energy: -162.890 Dist. restrs. and SS energy: 11.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1935.362028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.362028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.980608 (E_RNA) where: Base-Base interactions energy: -1401.556 where: short stacking energy: -575.025 Base-Backbone interact. energy: -1.253 local terms energy: -537.170762 where: bonds (distance) C4'-P energy: -95.043 bonds (distance) P-C4' energy: -100.206 flat angles C4'-P-C4' energy: -113.234 flat angles P-C4'-P energy: -74.285 tors. eta vs tors. theta energy: -154.403 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1807.915999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.915999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.865336 (E_RNA) where: Base-Base interactions energy: -1309.445 where: short stacking energy: -548.573 Base-Backbone interact. energy: 2.540 local terms energy: -503.960654 where: bonds (distance) C4'-P energy: -85.233 bonds (distance) P-C4' energy: -94.192 flat angles C4'-P-C4' energy: -110.139 flat angles P-C4'-P energy: -74.641 tors. eta vs tors. theta energy: -139.755 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1792.131526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.131526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.846732 (E_RNA) where: Base-Base interactions energy: -1309.452 where: short stacking energy: -544.766 Base-Backbone interact. energy: 0.826 local terms energy: -487.220887 where: bonds (distance) C4'-P energy: -80.804 bonds (distance) P-C4' energy: -75.976 flat angles C4'-P-C4' energy: -111.311 flat angles P-C4'-P energy: -76.738 tors. eta vs tors. theta energy: -142.391 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: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1715.306644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.306644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.031019 (E_RNA) where: Base-Base interactions energy: -1242.376 where: short stacking energy: -530.168 Base-Backbone interact. energy: -1.232 local terms energy: -477.422992 where: bonds (distance) C4'-P energy: -84.488 bonds (distance) P-C4' energy: -95.418 flat angles C4'-P-C4' energy: -106.622 flat angles P-C4'-P energy: -51.249 tors. eta vs tors. theta energy: -139.646 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: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1643.683890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.683890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.902196 (E_RNA) where: Base-Base interactions energy: -1189.022 where: short stacking energy: -473.068 Base-Backbone interact. energy: -0.802 local terms energy: -459.078048 where: bonds (distance) C4'-P energy: -75.780 bonds (distance) P-C4' energy: -90.687 flat angles C4'-P-C4' energy: -111.720 flat angles P-C4'-P energy: -52.208 tors. eta vs tors. theta energy: -128.683 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1530.835435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.835435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.171183 (E_RNA) where: Base-Base interactions energy: -1084.647 where: short stacking energy: -419.926 Base-Backbone interact. energy: -0.891 local terms energy: -455.633223 where: bonds (distance) C4'-P energy: -80.125 bonds (distance) P-C4' energy: -101.478 flat angles C4'-P-C4' energy: -92.179 flat angles P-C4'-P energy: -82.103 tors. eta vs tors. theta energy: -99.749 Dist. restrs. and SS energy: 10.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2236.189379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.189379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.323747 (E_RNA) where: Base-Base interactions energy: -1607.399 where: short stacking energy: -672.657 Base-Backbone interact. energy: -1.820 local terms energy: -633.105173 where: bonds (distance) C4'-P energy: -109.591 bonds (distance) P-C4' energy: -116.060 flat angles C4'-P-C4' energy: -130.907 flat angles P-C4'-P energy: -95.444 tors. eta vs tors. theta energy: -181.104 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2144.463141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.463141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.962558 (E_RNA) where: Base-Base interactions energy: -1540.727 where: short stacking energy: -629.727 Base-Backbone interact. energy: -1.442 local terms energy: -604.793292 where: bonds (distance) C4'-P energy: -106.845 bonds (distance) P-C4' energy: -113.328 flat angles C4'-P-C4' energy: -129.725 flat angles P-C4'-P energy: -85.094 tors. eta vs tors. theta energy: -169.800 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2121.539917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.539917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.533331 (E_RNA) where: Base-Base interactions energy: -1540.367 where: short stacking energy: -626.167 Base-Backbone interact. energy: -5.059 local terms energy: -580.107370 where: bonds (distance) C4'-P energy: -109.972 bonds (distance) P-C4' energy: -84.638 flat angles C4'-P-C4' energy: -128.906 flat angles P-C4'-P energy: -92.319 tors. eta vs tors. theta energy: -164.274 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2030.665648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.665648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.390904 (E_RNA) where: Base-Base interactions energy: -1487.742 where: short stacking energy: -624.123 Base-Backbone interact. energy: -1.791 local terms energy: -546.858075 where: bonds (distance) C4'-P energy: -84.551 bonds (distance) P-C4' energy: -102.814 flat angles C4'-P-C4' energy: -116.142 flat angles P-C4'-P energy: -83.202 tors. eta vs tors. theta energy: -160.149 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: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1952.029041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.029041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.543349 (E_RNA) where: Base-Base interactions energy: -1409.510 where: short stacking energy: -594.937 Base-Backbone interact. energy: -0.347 local terms energy: -549.686268 where: bonds (distance) C4'-P energy: -93.141 bonds (distance) P-C4' energy: -93.609 flat angles C4'-P-C4' energy: -123.560 flat angles P-C4'-P energy: -82.042 tors. eta vs tors. theta energy: -157.334 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1899.154541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.154541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.691487 (E_RNA) where: Base-Base interactions energy: -1373.403 where: short stacking energy: -582.678 Base-Backbone interact. energy: 0.224 local terms energy: -532.512450 where: bonds (distance) C4'-P energy: -89.299 bonds (distance) P-C4' energy: -87.719 flat angles C4'-P-C4' energy: -123.508 flat angles P-C4'-P energy: -80.212 tors. eta vs tors. theta energy: -151.775 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1846.250009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.250009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.702560 (E_RNA) where: Base-Base interactions energy: -1333.940 where: short stacking energy: -557.572 Base-Backbone interact. energy: 5.868 local terms energy: -521.630667 where: bonds (distance) C4'-P energy: -95.653 bonds (distance) P-C4' energy: -95.725 flat angles C4'-P-C4' energy: -111.902 flat angles P-C4'-P energy: -68.390 tors. eta vs tors. theta energy: -149.961 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1675.032202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.032202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.582397 (E_RNA) where: Base-Base interactions energy: -1208.116 where: short stacking energy: -491.270 Base-Backbone interact. energy: -1.498 local terms energy: -470.968556 where: bonds (distance) C4'-P energy: -88.249 bonds (distance) P-C4' energy: -89.737 flat angles C4'-P-C4' energy: -109.277 flat angles P-C4'-P energy: -55.307 tors. eta vs tors. theta energy: -128.399 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: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1612.737208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.737208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.265176 (E_RNA) where: Base-Base interactions energy: -1186.750 where: short stacking energy: -496.980 Base-Backbone interact. energy: 0.711 local terms energy: -440.226289 where: bonds (distance) C4'-P energy: -94.898 bonds (distance) P-C4' energy: -92.933 flat angles C4'-P-C4' energy: -93.865 flat angles P-C4'-P energy: -51.135 tors. eta vs tors. theta energy: -107.395 Dist. restrs. and SS energy: 13.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1542.409194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.409194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.818545 (E_RNA) where: Base-Base interactions energy: -1124.323 where: short stacking energy: -468.461 Base-Backbone interact. energy: -0.936 local terms energy: -428.560012 where: bonds (distance) C4'-P energy: -90.044 bonds (distance) P-C4' energy: -97.894 flat angles C4'-P-C4' energy: -75.991 flat angles P-C4'-P energy: -56.800 tors. eta vs tors. theta energy: -107.830 Dist. restrs. and SS energy: 11.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2241.460501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.460501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.612341 (E_RNA) where: Base-Base interactions energy: -1631.059 where: short stacking energy: -675.595 Base-Backbone interact. energy: 0.201 local terms energy: -616.755012 where: bonds (distance) C4'-P energy: -101.498 bonds (distance) P-C4' energy: -113.493 flat angles C4'-P-C4' energy: -135.408 flat angles P-C4'-P energy: -87.986 tors. eta vs tors. theta energy: -178.371 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2154.773651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.773651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.808071 (E_RNA) where: Base-Base interactions energy: -1542.986 where: short stacking energy: -631.547 Base-Backbone interact. energy: -1.878 local terms energy: -612.944323 where: bonds (distance) C4'-P energy: -110.570 bonds (distance) P-C4' energy: -99.281 flat angles C4'-P-C4' energy: -132.541 flat angles P-C4'-P energy: -99.631 tors. eta vs tors. theta energy: -170.922 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2115.967158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.967158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.208263 (E_RNA) where: Base-Base interactions energy: -1534.224 where: short stacking energy: -639.478 Base-Backbone interact. energy: -1.113 local terms energy: -585.870583 where: bonds (distance) C4'-P energy: -106.181 bonds (distance) P-C4' energy: -121.083 flat angles C4'-P-C4' energy: -114.941 flat angles P-C4'-P energy: -83.576 tors. eta vs tors. theta energy: -160.090 Dist. restrs. and SS energy: 5.241 (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: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2048.468501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.468501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.985863 (E_RNA) where: Base-Base interactions energy: -1465.205 where: short stacking energy: -640.318 Base-Backbone interact. energy: -1.812 local terms energy: -588.968241 where: bonds (distance) C4'-P energy: -100.106 bonds (distance) P-C4' energy: -110.849 flat angles C4'-P-C4' energy: -122.254 flat angles P-C4'-P energy: -84.725 tors. eta vs tors. theta energy: -171.034 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1957.698994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.698994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.502713 (E_RNA) where: Base-Base interactions energy: -1414.456 where: short stacking energy: -565.126 Base-Backbone interact. energy: -2.153 local terms energy: -545.893535 where: bonds (distance) C4'-P energy: -99.280 bonds (distance) P-C4' energy: -102.050 flat angles C4'-P-C4' energy: -123.724 flat angles P-C4'-P energy: -75.908 tors. eta vs tors. theta energy: -144.932 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: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1827.204583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.204583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.231475 (E_RNA) where: Base-Base interactions energy: -1326.756 where: short stacking energy: -538.936 Base-Backbone interact. energy: -3.389 local terms energy: -502.086488 where: bonds (distance) C4'-P energy: -94.751 bonds (distance) P-C4' energy: -91.621 flat angles C4'-P-C4' energy: -117.202 flat angles P-C4'-P energy: -75.504 tors. eta vs tors. theta energy: -123.009 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1793.796299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.796299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.135610 (E_RNA) where: Base-Base interactions energy: -1270.469 where: short stacking energy: -509.006 Base-Backbone interact. energy: -1.153 local terms energy: -524.513453 where: bonds (distance) C4'-P energy: -91.175 bonds (distance) P-C4' energy: -105.585 flat angles C4'-P-C4' energy: -120.781 flat angles P-C4'-P energy: -67.765 tors. eta vs tors. theta energy: -139.208 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1652.298788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.298788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.712003 (E_RNA) where: Base-Base interactions energy: -1195.175 where: short stacking energy: -481.925 Base-Backbone interact. energy: -1.006 local terms energy: -467.531033 where: bonds (distance) C4'-P energy: -95.371 bonds (distance) P-C4' energy: -83.767 flat angles C4'-P-C4' energy: -100.263 flat angles P-C4'-P energy: -65.548 tors. eta vs tors. theta energy: -122.582 Dist. restrs. and SS energy: 11.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1651.187753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.187753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.068262 (E_RNA) where: Base-Base interactions energy: -1158.923 where: short stacking energy: -484.446 Base-Backbone interact. energy: -1.201 local terms energy: -500.944549 where: bonds (distance) C4'-P energy: -98.402 bonds (distance) P-C4' energy: -94.599 flat angles C4'-P-C4' energy: -114.194 flat angles P-C4'-P energy: -73.624 tors. eta vs tors. theta energy: -120.126 Dist. restrs. and SS energy: 9.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1485.171692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.171692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.486387 (E_RNA) where: Base-Base interactions energy: -1085.396 where: short stacking energy: -435.045 Base-Backbone interact. energy: 2.726 local terms energy: -416.815729 where: bonds (distance) C4'-P energy: -71.395 bonds (distance) P-C4' energy: -92.170 flat angles C4'-P-C4' energy: -96.502 flat angles P-C4'-P energy: -52.982 tors. eta vs tors. theta energy: -103.766 Dist. restrs. and SS energy: 14.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2224.967505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.967505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.674942 (E_RNA) where: Base-Base interactions energy: -1614.114 where: short stacking energy: -668.420 Base-Backbone interact. energy: -1.355 local terms energy: -615.206329 where: bonds (distance) C4'-P energy: -113.850 bonds (distance) P-C4' energy: -109.498 flat angles C4'-P-C4' energy: -135.226 flat angles P-C4'-P energy: -83.745 tors. eta vs tors. theta energy: -172.886 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2162.864365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.864365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.393128 (E_RNA) where: Base-Base interactions energy: -1547.748 where: short stacking energy: -664.888 Base-Backbone interact. energy: -1.489 local terms energy: -617.156647 where: bonds (distance) C4'-P energy: -107.407 bonds (distance) P-C4' energy: -111.219 flat angles C4'-P-C4' energy: -122.022 flat angles P-C4'-P energy: -90.734 tors. eta vs tors. theta energy: -185.775 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2133.403429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.403429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.442826 (E_RNA) where: Base-Base interactions energy: -1545.257 where: short stacking energy: -645.539 Base-Backbone interact. energy: -0.154 local terms energy: -594.032451 where: bonds (distance) C4'-P energy: -106.912 bonds (distance) P-C4' energy: -111.716 flat angles C4'-P-C4' energy: -116.209 flat angles P-C4'-P energy: -88.982 tors. eta vs tors. theta energy: -170.214 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: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2054.458093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.458093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.630060 (E_RNA) where: Base-Base interactions energy: -1488.753 where: short stacking energy: -634.360 Base-Backbone interact. energy: -0.322 local terms energy: -573.555190 where: bonds (distance) C4'-P energy: -107.360 bonds (distance) P-C4' energy: -103.303 flat angles C4'-P-C4' energy: -112.312 flat angles P-C4'-P energy: -73.011 tors. eta vs tors. theta energy: -177.569 Dist. restrs. and SS energy: 8.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1954.624042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.624042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.085522 (E_RNA) where: Base-Base interactions energy: -1438.702 where: short stacking energy: -567.754 Base-Backbone interact. energy: -2.299 local terms energy: -518.084112 where: bonds (distance) C4'-P energy: -88.915 bonds (distance) P-C4' energy: -105.896 flat angles C4'-P-C4' energy: -116.827 flat angles P-C4'-P energy: -67.653 tors. eta vs tors. theta energy: -138.793 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: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1830.004187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.004187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.460584 (E_RNA) where: Base-Base interactions energy: -1311.201 where: short stacking energy: -535.746 Base-Backbone interact. energy: -2.455 local terms energy: -522.804755 where: bonds (distance) C4'-P energy: -94.087 bonds (distance) P-C4' energy: -99.464 flat angles C4'-P-C4' energy: -121.009 flat angles P-C4'-P energy: -72.383 tors. eta vs tors. theta energy: -135.862 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1797.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.145913 (E_RNA) where: Base-Base interactions energy: -1282.187 where: short stacking energy: -546.695 Base-Backbone interact. energy: 1.528 local terms energy: -520.487076 where: bonds (distance) C4'-P energy: -105.051 bonds (distance) P-C4' energy: -99.136 flat angles C4'-P-C4' energy: -93.532 flat angles P-C4'-P energy: -76.876 tors. eta vs tors. theta energy: -145.891 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1655.269616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.269616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.269636 (E_RNA) where: Base-Base interactions energy: -1166.256 where: short stacking energy: -482.629 Base-Backbone interact. energy: 1.043 local terms energy: -498.056276 where: bonds (distance) C4'-P energy: -97.022 bonds (distance) P-C4' energy: -94.337 flat angles C4'-P-C4' energy: -113.749 flat angles P-C4'-P energy: -74.841 tors. eta vs tors. theta energy: -118.108 Dist. restrs. and SS energy: 8.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1651.411407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.411407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.766224 (E_RNA) where: Base-Base interactions energy: -1186.001 where: short stacking energy: -473.769 Base-Backbone interact. energy: 10.275 local terms energy: -481.040293 where: bonds (distance) C4'-P energy: -92.050 bonds (distance) P-C4' energy: -89.699 flat angles C4'-P-C4' energy: -101.603 flat angles P-C4'-P energy: -76.035 tors. eta vs tors. theta energy: -121.654 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: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1470.422691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.422691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.698582 (E_RNA) where: Base-Base interactions energy: -1078.964 where: short stacking energy: -441.024 Base-Backbone interact. energy: -0.384 local terms energy: -399.350776 where: bonds (distance) C4'-P energy: -78.278 bonds (distance) P-C4' energy: -79.475 flat angles C4'-P-C4' energy: -95.722 flat angles P-C4'-P energy: -46.897 tors. eta vs tors. theta energy: -98.980 Dist. restrs. and SS energy: 8.276 (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: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2219.638258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.638258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.134541 (E_RNA) where: Base-Base interactions energy: -1610.188 where: short stacking energy: -647.379 Base-Backbone interact. energy: -4.990 local terms energy: -609.956313 where: bonds (distance) C4'-P energy: -98.106 bonds (distance) P-C4' energy: -116.644 flat angles C4'-P-C4' energy: -132.674 flat angles P-C4'-P energy: -89.356 tors. eta vs tors. theta energy: -173.177 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: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2117.849709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.849709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.787843 (E_RNA) where: Base-Base interactions energy: -1521.146 where: short stacking energy: -649.612 Base-Backbone interact. energy: -2.148 local terms energy: -596.494144 where: bonds (distance) C4'-P energy: -100.583 bonds (distance) P-C4' energy: -113.743 flat angles C4'-P-C4' energy: -130.373 flat angles P-C4'-P energy: -76.704 tors. eta vs tors. theta energy: -175.091 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2084.401198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.401198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.944839 (E_RNA) where: Base-Base interactions energy: -1496.791 where: short stacking energy: -627.614 Base-Backbone interact. energy: -2.802 local terms energy: -589.352373 where: bonds (distance) C4'-P energy: -104.739 bonds (distance) P-C4' energy: -91.646 flat angles C4'-P-C4' energy: -129.547 flat angles P-C4'-P energy: -89.322 tors. eta vs tors. theta energy: -174.098 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2052.427270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.427270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.325678 (E_RNA) where: Base-Base interactions energy: -1491.747 where: short stacking energy: -595.256 Base-Backbone interact. energy: 1.124 local terms energy: -567.702674 where: bonds (distance) C4'-P energy: -109.382 bonds (distance) P-C4' energy: -92.267 flat angles C4'-P-C4' energy: -136.472 flat angles P-C4'-P energy: -71.085 tors. eta vs tors. theta energy: -158.496 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: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1995.959711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.959711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.190241 (E_RNA) where: Base-Base interactions energy: -1450.337 where: short stacking energy: -607.208 Base-Backbone interact. energy: -3.118 local terms energy: -549.735059 where: bonds (distance) C4'-P energy: -93.982 bonds (distance) P-C4' energy: -97.288 flat angles C4'-P-C4' energy: -119.727 flat angles P-C4'-P energy: -75.900 tors. eta vs tors. theta energy: -162.838 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1846.465758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.465758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.880728 (E_RNA) where: Base-Base interactions energy: -1333.378 where: short stacking energy: -588.546 Base-Backbone interact. energy: -0.685 local terms energy: -516.817446 where: bonds (distance) C4'-P energy: -83.078 bonds (distance) P-C4' energy: -93.431 flat angles C4'-P-C4' energy: -115.953 flat angles P-C4'-P energy: -73.484 tors. eta vs tors. theta energy: -150.872 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1760.242578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.242578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.038552 (E_RNA) where: Base-Base interactions energy: -1265.544 where: short stacking energy: -508.789 Base-Backbone interact. energy: -1.449 local terms energy: -501.045668 where: bonds (distance) C4'-P energy: -88.928 bonds (distance) P-C4' energy: -96.170 flat angles C4'-P-C4' energy: -116.417 flat angles P-C4'-P energy: -68.771 tors. eta vs tors. theta energy: -130.760 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1680.717272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.717272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.561991 (E_RNA) where: Base-Base interactions energy: -1218.999 where: short stacking energy: -520.200 Base-Backbone interact. energy: 6.041 local terms energy: -473.603704 where: bonds (distance) C4'-P energy: -90.099 bonds (distance) P-C4' energy: -83.158 flat angles C4'-P-C4' energy: -108.898 flat angles P-C4'-P energy: -66.414 tors. eta vs tors. theta energy: -125.035 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1641.710120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.710120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.851351 (E_RNA) where: Base-Base interactions energy: -1190.209 where: short stacking energy: -489.730 Base-Backbone interact. energy: 2.662 local terms energy: -459.304978 where: bonds (distance) C4'-P energy: -87.364 bonds (distance) P-C4' energy: -94.382 flat angles C4'-P-C4' energy: -87.713 flat angles P-C4'-P energy: -71.950 tors. eta vs tors. theta energy: -117.896 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: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1488.303378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.303378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.847728 (E_RNA) where: Base-Base interactions energy: -1065.423 where: short stacking energy: -450.293 Base-Backbone interact. energy: 3.109 local terms energy: -446.534129 where: bonds (distance) C4'-P energy: -78.318 bonds (distance) P-C4' energy: -101.623 flat angles C4'-P-C4' energy: -97.584 flat angles P-C4'-P energy: -52.550 tors. eta vs tors. theta energy: -116.458 Dist. restrs. and SS energy: 20.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2230.940761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.940761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.370139 (E_RNA) where: Base-Base interactions energy: -1592.854 where: short stacking energy: -673.490 Base-Backbone interact. energy: -2.430 local terms energy: -642.085979 where: bonds (distance) C4'-P energy: -114.613 bonds (distance) P-C4' energy: -116.397 flat angles C4'-P-C4' energy: -135.959 flat angles P-C4'-P energy: -88.156 tors. eta vs tors. theta energy: -186.961 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2142.399089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.399089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.972541 (E_RNA) where: Base-Base interactions energy: -1524.484 where: short stacking energy: -637.937 Base-Backbone interact. energy: -0.778 local terms energy: -620.709821 where: bonds (distance) C4'-P energy: -107.454 bonds (distance) P-C4' energy: -112.541 flat angles C4'-P-C4' energy: -133.564 flat angles P-C4'-P energy: -86.778 tors. eta vs tors. theta energy: -180.373 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2120.930446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.930446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.160328 (E_RNA) where: Base-Base interactions energy: -1516.954 where: short stacking energy: -633.995 Base-Backbone interact. energy: -1.460 local terms energy: -606.745962 where: bonds (distance) C4'-P energy: -106.362 bonds (distance) P-C4' energy: -111.221 flat angles C4'-P-C4' energy: -123.510 flat angles P-C4'-P energy: -90.932 tors. eta vs tors. theta energy: -174.721 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1983.789141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.789141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.485432 (E_RNA) where: Base-Base interactions energy: -1428.175 where: short stacking energy: -572.221 Base-Backbone interact. energy: -1.652 local terms energy: -560.659208 where: bonds (distance) C4'-P energy: -96.411 bonds (distance) P-C4' energy: -114.819 flat angles C4'-P-C4' energy: -129.521 flat angles P-C4'-P energy: -73.762 tors. eta vs tors. theta energy: -146.146 Dist. restrs. and SS energy: 6.696 (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: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1965.613314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.613314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.424589 (E_RNA) where: Base-Base interactions energy: -1435.251 where: short stacking energy: -602.698 Base-Backbone interact. energy: -1.105 local terms energy: -539.069186 where: bonds (distance) C4'-P energy: -70.956 bonds (distance) P-C4' energy: -100.993 flat angles C4'-P-C4' energy: -124.207 flat angles P-C4'-P energy: -82.412 tors. eta vs tors. theta energy: -160.501 Dist. restrs. and SS energy: 9.811 (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: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1877.987244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.987244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.581835 (E_RNA) where: Base-Base interactions energy: -1327.723 where: short stacking energy: -566.562 Base-Backbone interact. energy: -0.416 local terms energy: -552.442635 where: bonds (distance) C4'-P energy: -93.798 bonds (distance) P-C4' energy: -99.015 flat angles C4'-P-C4' energy: -112.202 flat angles P-C4'-P energy: -83.320 tors. eta vs tors. theta energy: -164.107 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1778.230170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.230170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.737571 (E_RNA) where: Base-Base interactions energy: -1297.161 where: short stacking energy: -502.199 Base-Backbone interact. energy: -1.156 local terms energy: -486.421088 where: bonds (distance) C4'-P energy: -103.102 bonds (distance) P-C4' energy: -103.022 flat angles C4'-P-C4' energy: -101.199 flat angles P-C4'-P energy: -63.247 tors. eta vs tors. theta energy: -115.851 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1615.200875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.200875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.039359 (E_RNA) where: Base-Base interactions energy: -1195.373 where: short stacking energy: -497.914 Base-Backbone interact. energy: -2.285 local terms energy: -429.381261 where: bonds (distance) C4'-P energy: -81.547 bonds (distance) P-C4' energy: -81.385 flat angles C4'-P-C4' energy: -95.104 flat angles P-C4'-P energy: -57.361 tors. eta vs tors. theta energy: -113.984 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: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1639.642998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.642998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.423506 (E_RNA) where: Base-Base interactions energy: -1179.737 where: short stacking energy: -478.697 Base-Backbone interact. energy: -1.454 local terms energy: -468.233206 where: bonds (distance) C4'-P energy: -83.260 bonds (distance) P-C4' energy: -87.942 flat angles C4'-P-C4' energy: -113.919 flat angles P-C4'-P energy: -62.596 tors. eta vs tors. theta energy: -120.516 Dist. restrs. and SS energy: 9.781 (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: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1497.938675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.938675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.628410 (E_RNA) where: Base-Base interactions energy: -1056.883 where: short stacking energy: -447.824 Base-Backbone interact. energy: -1.027 local terms energy: -447.718522 where: bonds (distance) C4'-P energy: -97.388 bonds (distance) P-C4' energy: -90.356 flat angles C4'-P-C4' energy: -101.540 flat angles P-C4'-P energy: -55.126 tors. eta vs tors. theta energy: -103.309 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2227.916228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.916228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.413884 (E_RNA) where: Base-Base interactions energy: -1613.844 where: short stacking energy: -663.193 Base-Backbone interact. energy: -0.430 local terms energy: -619.139824 where: bonds (distance) C4'-P energy: -112.177 bonds (distance) P-C4' energy: -111.764 flat angles C4'-P-C4' energy: -129.741 flat angles P-C4'-P energy: -85.789 tors. eta vs tors. theta energy: -179.668 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2143.407445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.407445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.066112 (E_RNA) where: Base-Base interactions energy: -1529.177 where: short stacking energy: -638.338 Base-Backbone interact. energy: -1.925 local terms energy: -613.964356 where: bonds (distance) C4'-P energy: -108.270 bonds (distance) P-C4' energy: -111.378 flat angles C4'-P-C4' energy: -127.591 flat angles P-C4'-P energy: -85.174 tors. eta vs tors. theta energy: -181.551 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: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2092.350600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.350600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.357892 (E_RNA) where: Base-Base interactions energy: -1509.223 where: short stacking energy: -620.153 Base-Backbone interact. energy: -0.129 local terms energy: -587.005969 where: bonds (distance) C4'-P energy: -98.800 bonds (distance) P-C4' energy: -108.555 flat angles C4'-P-C4' energy: -116.218 flat angles P-C4'-P energy: -86.396 tors. eta vs tors. theta energy: -177.037 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: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2011.069859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.069859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.332994 (E_RNA) where: Base-Base interactions energy: -1471.691 where: short stacking energy: -587.473 Base-Backbone interact. energy: -1.439 local terms energy: -542.202565 where: bonds (distance) C4'-P energy: -87.458 bonds (distance) P-C4' energy: -110.442 flat angles C4'-P-C4' energy: -116.209 flat angles P-C4'-P energy: -73.435 tors. eta vs tors. theta energy: -154.659 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1972.435673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.435673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.354200 (E_RNA) where: Base-Base interactions energy: -1427.220 where: short stacking energy: -582.124 Base-Backbone interact. energy: 1.550 local terms energy: -560.684179 where: bonds (distance) C4'-P energy: -100.270 bonds (distance) P-C4' energy: -94.569 flat angles C4'-P-C4' energy: -114.271 flat angles P-C4'-P energy: -79.712 tors. eta vs tors. theta energy: -171.861 Dist. restrs. and SS energy: 13.919 (S_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: 331 Temperature: 1.150000 Total energy: -1853.843069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.843069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.287792 (E_RNA) where: Base-Base interactions energy: -1329.101 where: short stacking energy: -567.409 Base-Backbone interact. energy: 0.134 local terms energy: -529.320340 where: bonds (distance) C4'-P energy: -107.111 bonds (distance) P-C4' energy: -83.776 flat angles C4'-P-C4' energy: -115.371 flat angles P-C4'-P energy: -69.279 tors. eta vs tors. theta energy: -153.784 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: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1726.775571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.775571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.194883 (E_RNA) where: Base-Base interactions energy: -1233.990 where: short stacking energy: -526.739 Base-Backbone interact. energy: -1.439 local terms energy: -497.765956 where: bonds (distance) C4'-P energy: -83.514 bonds (distance) P-C4' energy: -89.484 flat angles C4'-P-C4' energy: -105.612 flat angles P-C4'-P energy: -76.454 tors. eta vs tors. theta energy: -142.703 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: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1681.405997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.405997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.310690 (E_RNA) where: Base-Base interactions energy: -1200.568 where: short stacking energy: -490.089 Base-Backbone interact. energy: -0.387 local terms energy: -487.355473 where: bonds (distance) C4'-P energy: -100.213 bonds (distance) P-C4' energy: -102.862 flat angles C4'-P-C4' energy: -102.034 flat angles P-C4'-P energy: -59.816 tors. eta vs tors. theta energy: -122.430 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1590.019771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.019771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.542100 (E_RNA) where: Base-Base interactions energy: -1117.732 where: short stacking energy: -457.749 Base-Backbone interact. energy: -0.097 local terms energy: -485.713504 where: bonds (distance) C4'-P energy: -100.638 bonds (distance) P-C4' energy: -105.885 flat angles C4'-P-C4' energy: -103.338 flat angles P-C4'-P energy: -59.615 tors. eta vs tors. theta energy: -116.238 Dist. restrs. and SS energy: 13.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1563.421803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.421803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.083976 (E_RNA) where: Base-Base interactions energy: -1148.113 where: short stacking energy: -484.187 Base-Backbone interact. energy: 0.127 local terms energy: -421.098158 where: bonds (distance) C4'-P energy: -74.296 bonds (distance) P-C4' energy: -75.149 flat angles C4'-P-C4' energy: -100.584 flat angles P-C4'-P energy: -51.497 tors. eta vs tors. theta energy: -119.573 Dist. restrs. and SS energy: 5.662 (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: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2217.955621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.955621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.278304 (E_RNA) where: Base-Base interactions energy: -1607.206 where: short stacking energy: -665.819 Base-Backbone interact. energy: -0.009 local terms energy: -617.063535 where: bonds (distance) C4'-P energy: -113.096 bonds (distance) P-C4' energy: -114.626 flat angles C4'-P-C4' energy: -128.221 flat angles P-C4'-P energy: -79.804 tors. eta vs tors. theta energy: -181.317 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2118.176552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.176552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.687844 (E_RNA) where: Base-Base interactions energy: -1499.991 where: short stacking energy: -636.824 Base-Backbone interact. energy: -2.622 local terms energy: -617.073887 where: bonds (distance) C4'-P energy: -111.997 bonds (distance) P-C4' energy: -110.945 flat angles C4'-P-C4' energy: -130.422 flat angles P-C4'-P energy: -82.479 tors. eta vs tors. theta energy: -181.231 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2035.209427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.209427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.750654 (E_RNA) where: Base-Base interactions energy: -1465.033 where: short stacking energy: -616.634 Base-Backbone interact. energy: -1.563 local terms energy: -572.154609 where: bonds (distance) C4'-P energy: -91.912 bonds (distance) P-C4' energy: -113.450 flat angles C4'-P-C4' energy: -125.555 flat angles P-C4'-P energy: -75.078 tors. eta vs tors. theta energy: -166.160 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2076.734768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.734768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.427382 (E_RNA) where: Base-Base interactions energy: -1506.616 where: short stacking energy: -603.018 Base-Backbone interact. energy: -2.508 local terms energy: -572.303380 where: bonds (distance) C4'-P energy: -114.613 bonds (distance) P-C4' energy: -91.274 flat angles C4'-P-C4' energy: -129.191 flat angles P-C4'-P energy: -76.284 tors. eta vs tors. theta energy: -160.941 Dist. restrs. and SS energy: 4.693 (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: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1976.184593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.184593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.027958 (E_RNA) where: Base-Base interactions energy: -1406.240 where: short stacking energy: -598.504 Base-Backbone interact. energy: -3.007 local terms energy: -574.781660 where: bonds (distance) C4'-P energy: -100.043 bonds (distance) P-C4' energy: -112.982 flat angles C4'-P-C4' energy: -124.576 flat angles P-C4'-P energy: -73.178 tors. eta vs tors. theta energy: -164.002 Dist. restrs. and SS energy: 7.843 (S_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: 332 Temperature: 1.150000 Total energy: -1859.457764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.457764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.357521 (E_RNA) where: Base-Base interactions energy: -1362.786 where: short stacking energy: -551.523 Base-Backbone interact. energy: -3.701 local terms energy: -495.870333 where: bonds (distance) C4'-P energy: -96.740 bonds (distance) P-C4' energy: -83.093 flat angles C4'-P-C4' energy: -111.933 flat angles P-C4'-P energy: -74.804 tors. eta vs tors. theta energy: -129.300 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1748.658896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.658896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.832033 (E_RNA) where: Base-Base interactions energy: -1261.721 where: short stacking energy: -524.211 Base-Backbone interact. energy: -0.607 local terms energy: -490.503957 where: bonds (distance) C4'-P energy: -79.529 bonds (distance) P-C4' energy: -100.769 flat angles C4'-P-C4' energy: -106.316 flat angles P-C4'-P energy: -69.174 tors. eta vs tors. theta energy: -134.715 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1656.925828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.925828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.669662 (E_RNA) where: Base-Base interactions energy: -1201.687 where: short stacking energy: -503.353 Base-Backbone interact. energy: -2.020 local terms energy: -457.962802 where: bonds (distance) C4'-P energy: -84.875 bonds (distance) P-C4' energy: -94.774 flat angles C4'-P-C4' energy: -101.679 flat angles P-C4'-P energy: -58.782 tors. eta vs tors. theta energy: -117.852 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1591.379591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.379591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.628917 (E_RNA) where: Base-Base interactions energy: -1143.058 where: short stacking energy: -467.515 Base-Backbone interact. energy: 8.192 local terms energy: -467.762505 where: bonds (distance) C4'-P energy: -90.372 bonds (distance) P-C4' energy: -85.646 flat angles C4'-P-C4' energy: -110.792 flat angles P-C4'-P energy: -64.329 tors. eta vs tors. theta energy: -116.624 Dist. restrs. and SS energy: 11.249 (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: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1543.622564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.622564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.857773 (E_RNA) where: Base-Base interactions energy: -1107.006 where: short stacking energy: -467.361 Base-Backbone interact. energy: 0.735 local terms energy: -443.586652 where: bonds (distance) C4'-P energy: -84.368 bonds (distance) P-C4' energy: -97.234 flat angles C4'-P-C4' energy: -94.278 flat angles P-C4'-P energy: -59.157 tors. eta vs tors. theta energy: -108.550 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: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2229.251543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.251543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.504086 (E_RNA) where: Base-Base interactions energy: -1598.276 where: short stacking energy: -662.156 Base-Backbone interact. energy: -2.023 local terms energy: -635.205232 where: bonds (distance) C4'-P energy: -111.211 bonds (distance) P-C4' energy: -111.292 flat angles C4'-P-C4' energy: -129.767 flat angles P-C4'-P energy: -99.311 tors. eta vs tors. theta energy: -183.623 Dist. restrs. and SS energy: 6.253 (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: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2155.325771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.325771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.842798 (E_RNA) where: Base-Base interactions energy: -1544.103 where: short stacking energy: -640.193 Base-Backbone interact. energy: -1.353 local terms energy: -611.386306 where: bonds (distance) C4'-P energy: -110.673 bonds (distance) P-C4' energy: -111.024 flat angles C4'-P-C4' energy: -126.320 flat angles P-C4'-P energy: -88.092 tors. eta vs tors. theta energy: -175.277 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2054.914810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.914810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.987784 (E_RNA) where: Base-Base interactions energy: -1481.647 where: short stacking energy: -600.652 Base-Backbone interact. energy: -1.330 local terms energy: -577.010566 where: bonds (distance) C4'-P energy: -105.122 bonds (distance) P-C4' energy: -108.323 flat angles C4'-P-C4' energy: -116.967 flat angles P-C4'-P energy: -83.817 tors. eta vs tors. theta energy: -162.781 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: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2060.235593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.235593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.882049 (E_RNA) where: Base-Base interactions energy: -1519.346 where: short stacking energy: -631.697 Base-Backbone interact. energy: 2.105 local terms energy: -548.640865 where: bonds (distance) C4'-P energy: -93.272 bonds (distance) P-C4' energy: -102.125 flat angles C4'-P-C4' energy: -114.679 flat angles P-C4'-P energy: -75.036 tors. eta vs tors. theta energy: -163.528 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1949.483498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.483498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.879917 (E_RNA) where: Base-Base interactions energy: -1404.048 where: short stacking energy: -599.853 Base-Backbone interact. energy: -0.866 local terms energy: -551.965443 where: bonds (distance) C4'-P energy: -97.619 bonds (distance) P-C4' energy: -91.206 flat angles C4'-P-C4' energy: -124.777 flat angles P-C4'-P energy: -83.180 tors. eta vs tors. theta energy: -155.184 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1879.140590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.140590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.410017 (E_RNA) where: Base-Base interactions energy: -1360.191 where: short stacking energy: -547.116 Base-Backbone interact. energy: 2.546 local terms energy: -525.764753 where: bonds (distance) C4'-P energy: -106.581 bonds (distance) P-C4' energy: -103.480 flat angles C4'-P-C4' energy: -108.858 flat angles P-C4'-P energy: -68.864 tors. eta vs tors. theta energy: -137.981 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: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1775.979765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.979765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.828273 (E_RNA) where: Base-Base interactions energy: -1298.318 where: short stacking energy: -550.861 Base-Backbone interact. energy: -1.464 local terms energy: -481.045990 where: bonds (distance) C4'-P energy: -71.537 bonds (distance) P-C4' energy: -84.697 flat angles C4'-P-C4' energy: -109.791 flat angles P-C4'-P energy: -75.669 tors. eta vs tors. theta energy: -139.351 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1709.651574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.651574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.915529 (E_RNA) where: Base-Base interactions energy: -1230.246 where: short stacking energy: -528.300 Base-Backbone interact. energy: -2.673 local terms energy: -481.995844 where: bonds (distance) C4'-P energy: -89.598 bonds (distance) P-C4' energy: -91.786 flat angles C4'-P-C4' energy: -106.889 flat angles P-C4'-P energy: -69.599 tors. eta vs tors. theta energy: -124.123 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: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1610.190108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.190108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.391474 (E_RNA) where: Base-Base interactions energy: -1143.847 where: short stacking energy: -487.308 Base-Backbone interact. energy: 0.051 local terms energy: -489.595750 where: bonds (distance) C4'-P energy: -97.352 bonds (distance) P-C4' energy: -99.428 flat angles C4'-P-C4' energy: -106.874 flat angles P-C4'-P energy: -66.839 tors. eta vs tors. theta energy: -119.103 Dist. restrs. and SS energy: 23.201 (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: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1557.410706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.410706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.759365 (E_RNA) where: Base-Base interactions energy: -1122.719 where: short stacking energy: -466.551 Base-Backbone interact. energy: -0.522 local terms energy: -447.518573 where: bonds (distance) C4'-P energy: -85.581 bonds (distance) P-C4' energy: -96.745 flat angles C4'-P-C4' energy: -91.544 flat angles P-C4'-P energy: -59.331 tors. eta vs tors. theta energy: -114.318 Dist. restrs. and SS energy: 13.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2218.264758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.264758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.623918 (E_RNA) where: Base-Base interactions energy: -1630.491 where: short stacking energy: -655.440 Base-Backbone interact. energy: -0.922 local terms energy: -592.210673 where: bonds (distance) C4'-P energy: -102.841 bonds (distance) P-C4' energy: -103.996 flat angles C4'-P-C4' energy: -122.417 flat angles P-C4'-P energy: -88.148 tors. eta vs tors. theta energy: -174.809 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2122.579815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.579815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.519362 (E_RNA) where: Base-Base interactions energy: -1524.371 where: short stacking energy: -625.159 Base-Backbone interact. energy: -2.484 local terms energy: -597.664936 where: bonds (distance) C4'-P energy: -102.049 bonds (distance) P-C4' energy: -114.307 flat angles C4'-P-C4' energy: -128.628 flat angles P-C4'-P energy: -80.037 tors. eta vs tors. theta energy: -172.645 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2069.958640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.958640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.423658 (E_RNA) where: Base-Base interactions energy: -1478.367 where: short stacking energy: -620.940 Base-Backbone interact. energy: -1.487 local terms energy: -593.569183 where: bonds (distance) C4'-P energy: -111.634 bonds (distance) P-C4' energy: -102.394 flat angles C4'-P-C4' energy: -122.209 flat angles P-C4'-P energy: -89.943 tors. eta vs tors. theta energy: -167.389 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: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2064.783534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.783534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.301738 (E_RNA) where: Base-Base interactions energy: -1498.496 where: short stacking energy: -612.411 Base-Backbone interact. energy: 0.474 local terms energy: -571.279755 where: bonds (distance) C4'-P energy: -114.192 bonds (distance) P-C4' energy: -109.048 flat angles C4'-P-C4' energy: -117.147 flat angles P-C4'-P energy: -78.196 tors. eta vs tors. theta energy: -152.696 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1959.856425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.856425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.397879 (E_RNA) where: Base-Base interactions energy: -1442.439 where: short stacking energy: -584.528 Base-Backbone interact. energy: -2.553 local terms energy: -525.405970 where: bonds (distance) C4'-P energy: -86.773 bonds (distance) P-C4' energy: -105.918 flat angles C4'-P-C4' energy: -111.421 flat angles P-C4'-P energy: -67.130 tors. eta vs tors. theta energy: -154.163 Dist. restrs. and SS energy: 10.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1871.499914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.499914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.013615 (E_RNA) where: Base-Base interactions energy: -1350.611 where: short stacking energy: -546.051 Base-Backbone interact. energy: 0.757 local terms energy: -524.159279 where: bonds (distance) C4'-P energy: -84.607 bonds (distance) P-C4' energy: -98.348 flat angles C4'-P-C4' energy: -126.638 flat angles P-C4'-P energy: -70.346 tors. eta vs tors. theta energy: -144.221 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1781.708078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.708078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.103513 (E_RNA) where: Base-Base interactions energy: -1278.140 where: short stacking energy: -529.162 Base-Backbone interact. energy: -2.359 local terms energy: -504.605195 where: bonds (distance) C4'-P energy: -96.110 bonds (distance) P-C4' energy: -92.385 flat angles C4'-P-C4' energy: -105.338 flat angles P-C4'-P energy: -75.822 tors. eta vs tors. theta energy: -134.951 Dist. restrs. and SS energy: 3.395 (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: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1696.427086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.427086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.691049 (E_RNA) where: Base-Base interactions energy: -1219.109 where: short stacking energy: -507.188 Base-Backbone interact. energy: -2.330 local terms energy: -483.251598 where: bonds (distance) C4'-P energy: -89.550 bonds (distance) P-C4' energy: -94.933 flat angles C4'-P-C4' energy: -109.018 flat angles P-C4'-P energy: -57.093 tors. eta vs tors. theta energy: -132.659 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: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1643.680649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.680649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.918701 (E_RNA) where: Base-Base interactions energy: -1175.184 where: short stacking energy: -483.337 Base-Backbone interact. energy: -1.929 local terms energy: -471.805735 where: bonds (distance) C4'-P energy: -99.963 bonds (distance) P-C4' energy: -85.868 flat angles C4'-P-C4' energy: -106.640 flat angles P-C4'-P energy: -60.943 tors. eta vs tors. theta energy: -118.392 Dist. restrs. and SS energy: 5.238 (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: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1506.134625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.134625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.075615 (E_RNA) where: Base-Base interactions energy: -1062.885 where: short stacking energy: -445.574 Base-Backbone interact. energy: -0.676 local terms energy: -458.514841 where: bonds (distance) C4'-P energy: -88.283 bonds (distance) P-C4' energy: -110.602 flat angles C4'-P-C4' energy: -103.919 flat angles P-C4'-P energy: -45.682 tors. eta vs tors. theta energy: -110.028 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: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2214.725067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.725067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.038157 (E_RNA) where: Base-Base interactions energy: -1604.454 where: short stacking energy: -646.631 Base-Backbone interact. energy: -1.876 local terms energy: -614.708827 where: bonds (distance) C4'-P energy: -105.571 bonds (distance) P-C4' energy: -121.621 flat angles C4'-P-C4' energy: -127.181 flat angles P-C4'-P energy: -83.116 tors. eta vs tors. theta energy: -177.219 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: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2161.293873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.293873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.872604 (E_RNA) where: Base-Base interactions energy: -1569.992 where: short stacking energy: -664.462 Base-Backbone interact. energy: 0.938 local terms energy: -595.818848 where: bonds (distance) C4'-P energy: -97.078 bonds (distance) P-C4' energy: -98.745 flat angles C4'-P-C4' energy: -124.507 flat angles P-C4'-P energy: -91.008 tors. eta vs tors. theta energy: -184.481 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: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2069.461094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.461094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.543943 (E_RNA) where: Base-Base interactions energy: -1491.516 where: short stacking energy: -619.443 Base-Backbone interact. energy: -0.600 local terms energy: -581.427903 where: bonds (distance) C4'-P energy: -89.973 bonds (distance) P-C4' energy: -103.093 flat angles C4'-P-C4' energy: -127.253 flat angles P-C4'-P energy: -91.071 tors. eta vs tors. theta energy: -170.038 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2087.310375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.310375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.731132 (E_RNA) where: Base-Base interactions energy: -1536.122 where: short stacking energy: -629.832 Base-Backbone interact. energy: -1.038 local terms energy: -555.571112 where: bonds (distance) C4'-P energy: -103.428 bonds (distance) P-C4' energy: -94.883 flat angles C4'-P-C4' energy: -117.722 flat angles P-C4'-P energy: -78.639 tors. eta vs tors. theta energy: -160.900 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1965.164220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.164220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.139657 (E_RNA) where: Base-Base interactions energy: -1425.038 where: short stacking energy: -583.026 Base-Backbone interact. energy: 2.536 local terms energy: -549.638091 where: bonds (distance) C4'-P energy: -99.294 bonds (distance) P-C4' energy: -113.563 flat angles C4'-P-C4' energy: -119.624 flat angles P-C4'-P energy: -69.695 tors. eta vs tors. theta energy: -147.461 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: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1871.606335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.606335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.571867 (E_RNA) where: Base-Base interactions energy: -1352.774 where: short stacking energy: -544.958 Base-Backbone interact. energy: -2.497 local terms energy: -520.300371 where: bonds (distance) C4'-P energy: -99.535 bonds (distance) P-C4' energy: -95.639 flat angles C4'-P-C4' energy: -117.585 flat angles P-C4'-P energy: -70.056 tors. eta vs tors. theta energy: -137.485 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: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1809.248940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.248940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.026613 (E_RNA) where: Base-Base interactions energy: -1313.059 where: short stacking energy: -529.127 Base-Backbone interact. energy: -3.252 local terms energy: -495.715967 where: bonds (distance) C4'-P energy: -77.778 bonds (distance) P-C4' energy: -95.309 flat angles C4'-P-C4' energy: -120.776 flat angles P-C4'-P energy: -62.454 tors. eta vs tors. theta energy: -139.399 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1682.337165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.337165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.851923 (E_RNA) where: Base-Base interactions energy: -1208.277 where: short stacking energy: -490.022 Base-Backbone interact. energy: -2.652 local terms energy: -479.923002 where: bonds (distance) C4'-P energy: -92.984 bonds (distance) P-C4' energy: -97.303 flat angles C4'-P-C4' energy: -105.491 flat angles P-C4'-P energy: -57.977 tors. eta vs tors. theta energy: -126.168 Dist. restrs. and SS energy: 8.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1571.179835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.179835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.798431 (E_RNA) where: Base-Base interactions energy: -1119.497 where: short stacking energy: -458.394 Base-Backbone interact. energy: 2.854 local terms energy: -464.156014 where: bonds (distance) C4'-P energy: -74.135 bonds (distance) P-C4' energy: -101.718 flat angles C4'-P-C4' energy: -102.041 flat angles P-C4'-P energy: -72.871 tors. eta vs tors. theta energy: -113.391 Dist. restrs. and SS energy: 9.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1480.269821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.269821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.173426 (E_RNA) where: Base-Base interactions energy: -1071.171 where: short stacking energy: -427.177 Base-Backbone interact. energy: -1.594 local terms energy: -417.408152 where: bonds (distance) C4'-P energy: -74.771 bonds (distance) P-C4' energy: -87.999 flat angles C4'-P-C4' energy: -90.299 flat angles P-C4'-P energy: -57.345 tors. eta vs tors. theta energy: -106.995 Dist. restrs. and SS energy: 9.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2213.598280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.598280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.418971 (E_RNA) where: Base-Base interactions energy: -1611.263 where: short stacking energy: -640.730 Base-Backbone interact. energy: -1.494 local terms energy: -606.661683 where: bonds (distance) C4'-P energy: -114.010 bonds (distance) P-C4' energy: -108.984 flat angles C4'-P-C4' energy: -127.428 flat angles P-C4'-P energy: -84.131 tors. eta vs tors. theta energy: -172.108 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2138.573131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.573131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.736535 (E_RNA) where: Base-Base interactions energy: -1563.809 where: short stacking energy: -644.126 Base-Backbone interact. energy: -1.979 local terms energy: -574.948548 where: bonds (distance) C4'-P energy: -99.484 bonds (distance) P-C4' energy: -111.472 flat angles C4'-P-C4' energy: -115.426 flat angles P-C4'-P energy: -84.759 tors. eta vs tors. theta energy: -163.808 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2096.291588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.291588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.993904 (E_RNA) where: Base-Base interactions energy: -1515.769 where: short stacking energy: -601.124 Base-Backbone interact. energy: -2.827 local terms energy: -581.397046 where: bonds (distance) C4'-P energy: -100.378 bonds (distance) P-C4' energy: -118.198 flat angles C4'-P-C4' energy: -123.341 flat angles P-C4'-P energy: -86.773 tors. eta vs tors. theta energy: -152.707 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2089.662706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.662706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.869255 (E_RNA) where: Base-Base interactions energy: -1512.080 where: short stacking energy: -622.320 Base-Backbone interact. energy: -0.661 local terms energy: -586.128378 where: bonds (distance) C4'-P energy: -99.818 bonds (distance) P-C4' energy: -113.391 flat angles C4'-P-C4' energy: -123.496 flat angles P-C4'-P energy: -89.132 tors. eta vs tors. theta energy: -160.291 Dist. restrs. and SS energy: 9.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1977.802409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.802409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.253217 (E_RNA) where: Base-Base interactions energy: -1443.073 where: short stacking energy: -608.261 Base-Backbone interact. energy: 3.332 local terms energy: -546.512138 where: bonds (distance) C4'-P energy: -88.423 bonds (distance) P-C4' energy: -84.172 flat angles C4'-P-C4' energy: -126.941 flat angles P-C4'-P energy: -90.174 tors. eta vs tors. theta energy: -156.802 Dist. restrs. and SS energy: 8.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1864.584475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.584475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.137543 (E_RNA) where: Base-Base interactions energy: -1325.179 where: short stacking energy: -550.787 Base-Backbone interact. energy: -2.549 local terms energy: -539.409442 where: bonds (distance) C4'-P energy: -98.807 bonds (distance) P-C4' energy: -104.761 flat angles C4'-P-C4' energy: -122.671 flat angles P-C4'-P energy: -76.701 tors. eta vs tors. theta energy: -136.470 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1749.442052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.442052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.524929 (E_RNA) where: Base-Base interactions energy: -1260.537 where: short stacking energy: -527.311 Base-Backbone interact. energy: -2.018 local terms energy: -487.969998 where: bonds (distance) C4'-P energy: -92.308 bonds (distance) P-C4' energy: -92.358 flat angles C4'-P-C4' energy: -108.147 flat angles P-C4'-P energy: -59.883 tors. eta vs tors. theta energy: -135.274 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: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1687.434177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.434177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.865926 (E_RNA) where: Base-Base interactions energy: -1220.492 where: short stacking energy: -482.784 Base-Backbone interact. energy: -3.710 local terms energy: -476.663150 where: bonds (distance) C4'-P energy: -86.168 bonds (distance) P-C4' energy: -77.127 flat angles C4'-P-C4' energy: -118.058 flat angles P-C4'-P energy: -78.153 tors. eta vs tors. theta energy: -117.156 Dist. restrs. and SS energy: 13.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1603.870345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.870345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.140764 (E_RNA) where: Base-Base interactions energy: -1158.897 where: short stacking energy: -454.770 Base-Backbone interact. energy: -2.752 local terms energy: -451.491286 where: bonds (distance) C4'-P energy: -63.267 bonds (distance) P-C4' energy: -88.271 flat angles C4'-P-C4' energy: -116.796 flat angles P-C4'-P energy: -71.613 tors. eta vs tors. theta energy: -111.544 Dist. restrs. and SS energy: 9.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1501.525418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.525418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.008859 (E_RNA) where: Base-Base interactions energy: -1095.175 where: short stacking energy: -454.360 Base-Backbone interact. energy: 0.167 local terms energy: -414.000921 where: bonds (distance) C4'-P energy: -71.631 bonds (distance) P-C4' energy: -88.835 flat angles C4'-P-C4' energy: -107.498 flat angles P-C4'-P energy: -55.395 tors. eta vs tors. theta energy: -90.641 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: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2204.210104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.210104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.359557 (E_RNA) where: Base-Base interactions energy: -1609.875 where: short stacking energy: -660.039 Base-Backbone interact. energy: 1.032 local terms energy: -603.515633 where: bonds (distance) C4'-P energy: -103.049 bonds (distance) P-C4' energy: -115.124 flat angles C4'-P-C4' energy: -136.323 flat angles P-C4'-P energy: -81.532 tors. eta vs tors. theta energy: -167.487 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: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2134.998671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.998671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.928821 (E_RNA) where: Base-Base interactions energy: -1526.882 where: short stacking energy: -638.794 Base-Backbone interact. energy: 0.147 local terms energy: -611.193859 where: bonds (distance) C4'-P energy: -110.236 bonds (distance) P-C4' energy: -106.863 flat angles C4'-P-C4' energy: -129.964 flat angles P-C4'-P energy: -90.403 tors. eta vs tors. theta energy: -173.728 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2059.301915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.301915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.333790 (E_RNA) where: Base-Base interactions energy: -1493.891 where: short stacking energy: -609.310 Base-Backbone interact. energy: -4.039 local terms energy: -573.404033 where: bonds (distance) C4'-P energy: -103.882 bonds (distance) P-C4' energy: -102.779 flat angles C4'-P-C4' energy: -126.208 flat angles P-C4'-P energy: -78.061 tors. eta vs tors. theta energy: -162.474 Dist. restrs. and SS energy: 12.032 (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: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2064.546026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.546026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.643750 (E_RNA) where: Base-Base interactions energy: -1514.895 where: short stacking energy: -611.149 Base-Backbone interact. energy: -1.070 local terms energy: -560.678836 where: bonds (distance) C4'-P energy: -102.560 bonds (distance) P-C4' energy: -92.864 flat angles C4'-P-C4' energy: -120.910 flat angles P-C4'-P energy: -85.076 tors. eta vs tors. theta energy: -159.269 Dist. restrs. and SS energy: 12.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1938.750124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.750124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.582298 (E_RNA) where: Base-Base interactions energy: -1404.353 where: short stacking energy: -561.767 Base-Backbone interact. energy: -1.487 local terms energy: -539.741881 where: bonds (distance) C4'-P energy: -81.225 bonds (distance) P-C4' energy: -108.486 flat angles C4'-P-C4' energy: -133.666 flat angles P-C4'-P energy: -75.052 tors. eta vs tors. theta energy: -141.313 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1831.284771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.284771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.357875 (E_RNA) where: Base-Base interactions energy: -1298.284 where: short stacking energy: -533.726 Base-Backbone interact. energy: -2.834 local terms energy: -537.240082 where: bonds (distance) C4'-P energy: -105.965 bonds (distance) P-C4' energy: -89.546 flat angles C4'-P-C4' energy: -123.092 flat angles P-C4'-P energy: -76.949 tors. eta vs tors. theta energy: -141.688 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1764.322078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.322078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.326705 (E_RNA) where: Base-Base interactions energy: -1272.349 where: short stacking energy: -513.979 Base-Backbone interact. energy: -0.374 local terms energy: -495.604298 where: bonds (distance) C4'-P energy: -94.465 bonds (distance) P-C4' energy: -87.311 flat angles C4'-P-C4' energy: -108.356 flat angles P-C4'-P energy: -76.707 tors. eta vs tors. theta energy: -128.766 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1670.893054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.893054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.065610 (E_RNA) where: Base-Base interactions energy: -1198.385 where: short stacking energy: -498.666 Base-Backbone interact. energy: 1.556 local terms energy: -481.236788 where: bonds (distance) C4'-P energy: -77.481 bonds (distance) P-C4' energy: -109.335 flat angles C4'-P-C4' energy: -106.731 flat angles P-C4'-P energy: -63.827 tors. eta vs tors. theta energy: -123.862 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1596.807376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.807376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.701683 (E_RNA) where: Base-Base interactions energy: -1152.706 where: short stacking energy: -471.250 Base-Backbone interact. energy: -0.478 local terms energy: -449.517650 where: bonds (distance) C4'-P energy: -93.437 bonds (distance) P-C4' energy: -93.034 flat angles C4'-P-C4' energy: -99.572 flat angles P-C4'-P energy: -49.320 tors. eta vs tors. theta energy: -114.156 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1455.387900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.387900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.376437 (E_RNA) where: Base-Base interactions energy: -1044.400 where: short stacking energy: -443.122 Base-Backbone interact. energy: 1.081 local terms energy: -424.057407 where: bonds (distance) C4'-P energy: -90.330 bonds (distance) P-C4' energy: -94.799 flat angles C4'-P-C4' energy: -88.573 flat angles P-C4'-P energy: -51.610 tors. eta vs tors. theta energy: -98.745 Dist. restrs. and SS energy: 11.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2227.069099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.069099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.249297 (E_RNA) where: Base-Base interactions energy: -1601.515 where: short stacking energy: -652.867 Base-Backbone interact. energy: -2.189 local terms energy: -629.545221 where: bonds (distance) C4'-P energy: -113.071 bonds (distance) P-C4' energy: -119.609 flat angles C4'-P-C4' energy: -134.324 flat angles P-C4'-P energy: -85.381 tors. eta vs tors. theta energy: -177.161 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2144.884759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.884759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.399423 (E_RNA) where: Base-Base interactions energy: -1545.744 where: short stacking energy: -645.674 Base-Backbone interact. energy: 1.027 local terms energy: -602.682493 where: bonds (distance) C4'-P energy: -114.051 bonds (distance) P-C4' energy: -97.482 flat angles C4'-P-C4' energy: -133.082 flat angles P-C4'-P energy: -81.218 tors. eta vs tors. theta energy: -176.850 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2068.342222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.342222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.988429 (E_RNA) where: Base-Base interactions energy: -1518.191 where: short stacking energy: -623.371 Base-Backbone interact. energy: 1.539 local terms energy: -557.336576 where: bonds (distance) C4'-P energy: -107.141 bonds (distance) P-C4' energy: -104.761 flat angles C4'-P-C4' energy: -111.050 flat angles P-C4'-P energy: -71.527 tors. eta vs tors. theta energy: -162.857 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2015.522558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.522558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.847375 (E_RNA) where: Base-Base interactions energy: -1463.426 where: short stacking energy: -570.692 Base-Backbone interact. energy: -1.858 local terms energy: -553.563618 where: bonds (distance) C4'-P energy: -101.548 bonds (distance) P-C4' energy: -95.480 flat angles C4'-P-C4' energy: -118.794 flat angles P-C4'-P energy: -88.773 tors. eta vs tors. theta energy: -148.970 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: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1968.063971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.063971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.370731 (E_RNA) where: Base-Base interactions energy: -1426.044 where: short stacking energy: -592.529 Base-Backbone interact. energy: 5.216 local terms energy: -557.542561 where: bonds (distance) C4'-P energy: -91.971 bonds (distance) P-C4' energy: -100.244 flat angles C4'-P-C4' energy: -125.001 flat angles P-C4'-P energy: -83.199 tors. eta vs tors. theta energy: -157.127 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: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1800.790481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.790481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.567324 (E_RNA) where: Base-Base interactions energy: -1270.770 where: short stacking energy: -527.042 Base-Backbone interact. energy: 0.926 local terms energy: -536.722681 where: bonds (distance) C4'-P energy: -91.560 bonds (distance) P-C4' energy: -110.334 flat angles C4'-P-C4' energy: -122.151 flat angles P-C4'-P energy: -76.218 tors. eta vs tors. theta energy: -136.459 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1801.746029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.746029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.899076 (E_RNA) where: Base-Base interactions energy: -1311.281 where: short stacking energy: -526.958 Base-Backbone interact. energy: 0.662 local terms energy: -494.279843 where: bonds (distance) C4'-P energy: -81.656 bonds (distance) P-C4' energy: -90.771 flat angles C4'-P-C4' energy: -117.046 flat angles P-C4'-P energy: -62.916 tors. eta vs tors. theta energy: -141.891 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: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1713.404692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.404692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.072471 (E_RNA) where: Base-Base interactions energy: -1237.625 where: short stacking energy: -508.588 Base-Backbone interact. energy: -2.705 local terms energy: -478.742443 where: bonds (distance) C4'-P energy: -83.976 bonds (distance) P-C4' energy: -93.768 flat angles C4'-P-C4' energy: -117.170 flat angles P-C4'-P energy: -55.782 tors. eta vs tors. theta energy: -128.045 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: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1609.583733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.583733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.205159 (E_RNA) where: Base-Base interactions energy: -1132.395 where: short stacking energy: -472.905 Base-Backbone interact. energy: 0.443 local terms energy: -483.253674 where: bonds (distance) C4'-P energy: -81.368 bonds (distance) P-C4' energy: -99.598 flat angles C4'-P-C4' energy: -107.567 flat angles P-C4'-P energy: -80.055 tors. eta vs tors. theta energy: -114.666 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1443.187515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.187515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.270271 (E_RNA) where: Base-Base interactions energy: -1013.333 where: short stacking energy: -439.820 Base-Backbone interact. energy: 1.023 local terms energy: -443.959412 where: bonds (distance) C4'-P energy: -80.883 bonds (distance) P-C4' energy: -83.872 flat angles C4'-P-C4' energy: -109.528 flat angles P-C4'-P energy: -66.708 tors. eta vs tors. theta energy: -102.970 Dist. restrs. and SS energy: 13.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2251.784469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.784469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.096891 (E_RNA) where: Base-Base interactions energy: -1638.488 where: short stacking energy: -670.840 Base-Backbone interact. energy: -0.982 local terms energy: -619.627683 where: bonds (distance) C4'-P energy: -110.136 bonds (distance) P-C4' energy: -113.383 flat angles C4'-P-C4' energy: -128.396 flat angles P-C4'-P energy: -89.241 tors. eta vs tors. theta energy: -178.472 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2121.943823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.943823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.457588 (E_RNA) where: Base-Base interactions energy: -1510.012 where: short stacking energy: -648.053 Base-Backbone interact. energy: -1.191 local terms energy: -613.255003 where: bonds (distance) C4'-P energy: -117.621 bonds (distance) P-C4' energy: -113.222 flat angles C4'-P-C4' energy: -124.402 flat angles P-C4'-P energy: -87.593 tors. eta vs tors. theta energy: -170.417 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2046.732889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.732889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.781665 (E_RNA) where: Base-Base interactions energy: -1487.334 where: short stacking energy: -607.311 Base-Backbone interact. energy: -1.860 local terms energy: -565.587909 where: bonds (distance) C4'-P energy: -93.135 bonds (distance) P-C4' energy: -107.849 flat angles C4'-P-C4' energy: -119.327 flat angles P-C4'-P energy: -82.536 tors. eta vs tors. theta energy: -162.741 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2045.458475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.458475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.667606 (E_RNA) where: Base-Base interactions energy: -1471.085 where: short stacking energy: -595.909 Base-Backbone interact. energy: -2.144 local terms energy: -577.438985 where: bonds (distance) C4'-P energy: -108.256 bonds (distance) P-C4' energy: -108.715 flat angles C4'-P-C4' energy: -127.648 flat angles P-C4'-P energy: -78.363 tors. eta vs tors. theta energy: -154.457 Dist. restrs. and SS energy: 5.209 (S_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: 339 Temperature: 1.100000 Total energy: -1962.373746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.373746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.689849 (E_RNA) where: Base-Base interactions energy: -1407.088 where: short stacking energy: -599.559 Base-Backbone interact. energy: 1.374 local terms energy: -563.975473 where: bonds (distance) C4'-P energy: -89.608 bonds (distance) P-C4' energy: -126.869 flat angles C4'-P-C4' energy: -115.741 flat angles P-C4'-P energy: -79.126 tors. eta vs tors. theta energy: -152.632 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1810.702126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.702126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.509976 (E_RNA) where: Base-Base interactions energy: -1302.117 where: short stacking energy: -548.651 Base-Backbone interact. energy: -0.950 local terms energy: -510.443790 where: bonds (distance) C4'-P energy: -84.763 bonds (distance) P-C4' energy: -104.210 flat angles C4'-P-C4' energy: -108.997 flat angles P-C4'-P energy: -81.675 tors. eta vs tors. theta energy: -130.800 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1844.351246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.351246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.259876 (E_RNA) where: Base-Base interactions energy: -1336.366 where: short stacking energy: -561.484 Base-Backbone interact. energy: -0.796 local terms energy: -511.098337 where: bonds (distance) C4'-P energy: -87.811 bonds (distance) P-C4' energy: -103.503 flat angles C4'-P-C4' energy: -110.867 flat angles P-C4'-P energy: -65.617 tors. eta vs tors. theta energy: -143.301 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1674.622822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.622822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.434305 (E_RNA) where: Base-Base interactions energy: -1201.356 where: short stacking energy: -516.450 Base-Backbone interact. energy: -3.560 local terms energy: -475.518232 where: bonds (distance) C4'-P energy: -89.108 bonds (distance) P-C4' energy: -98.471 flat angles C4'-P-C4' energy: -105.407 flat angles P-C4'-P energy: -64.076 tors. eta vs tors. theta energy: -118.457 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: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1607.729718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.729718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.958491 (E_RNA) where: Base-Base interactions energy: -1165.381 where: short stacking energy: -488.660 Base-Backbone interact. energy: 1.812 local terms energy: -451.389622 where: bonds (distance) C4'-P energy: -99.629 bonds (distance) P-C4' energy: -89.159 flat angles C4'-P-C4' energy: -91.916 flat angles P-C4'-P energy: -59.206 tors. eta vs tors. theta energy: -111.479 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: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1488.664388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.664388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.045172 (E_RNA) where: Base-Base interactions energy: -1046.891 where: short stacking energy: -433.225 Base-Backbone interact. energy: -1.129 local terms energy: -446.025173 where: bonds (distance) C4'-P energy: -76.648 bonds (distance) P-C4' energy: -92.029 flat angles C4'-P-C4' energy: -91.779 flat angles P-C4'-P energy: -72.947 tors. eta vs tors. theta energy: -112.623 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2250.224077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.224077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.629751 (E_RNA) where: Base-Base interactions energy: -1627.293 where: short stacking energy: -666.687 Base-Backbone interact. energy: -3.230 local terms energy: -625.106342 where: bonds (distance) C4'-P energy: -103.875 bonds (distance) P-C4' energy: -120.791 flat angles C4'-P-C4' energy: -132.521 flat angles P-C4'-P energy: -90.704 tors. eta vs tors. theta energy: -177.216 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2162.664498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.664498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.674878 (E_RNA) where: Base-Base interactions energy: -1559.766 where: short stacking energy: -648.399 Base-Backbone interact. energy: 3.616 local terms energy: -607.525544 where: bonds (distance) C4'-P energy: -102.217 bonds (distance) P-C4' energy: -111.791 flat angles C4'-P-C4' energy: -131.303 flat angles P-C4'-P energy: -87.793 tors. eta vs tors. theta energy: -174.421 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2078.929627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.929627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.362991 (E_RNA) where: Base-Base interactions energy: -1512.747 where: short stacking energy: -620.666 Base-Backbone interact. energy: -2.053 local terms energy: -572.562743 where: bonds (distance) C4'-P energy: -106.536 bonds (distance) P-C4' energy: -107.051 flat angles C4'-P-C4' energy: -121.628 flat angles P-C4'-P energy: -81.256 tors. eta vs tors. theta energy: -156.092 Dist. restrs. and SS energy: 8.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2019.094354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.094354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.029903 (E_RNA) where: Base-Base interactions energy: -1452.449 where: short stacking energy: -597.553 Base-Backbone interact. energy: -0.448 local terms energy: -572.133183 where: bonds (distance) C4'-P energy: -103.985 bonds (distance) P-C4' energy: -100.353 flat angles C4'-P-C4' energy: -127.804 flat angles P-C4'-P energy: -75.808 tors. eta vs tors. theta energy: -164.183 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1949.006188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.006188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.547486 (E_RNA) where: Base-Base interactions energy: -1409.077 where: short stacking energy: -590.128 Base-Backbone interact. energy: -1.335 local terms energy: -548.134752 where: bonds (distance) C4'-P energy: -100.899 bonds (distance) P-C4' energy: -110.990 flat angles C4'-P-C4' energy: -113.227 flat angles P-C4'-P energy: -66.217 tors. eta vs tors. theta energy: -156.802 Dist. restrs. and SS energy: 9.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1789.835911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.835911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.860031 (E_RNA) where: Base-Base interactions energy: -1283.307 where: short stacking energy: -535.375 Base-Backbone interact. energy: 4.257 local terms energy: -517.810190 where: bonds (distance) C4'-P energy: -97.094 bonds (distance) P-C4' energy: -102.299 flat angles C4'-P-C4' energy: -105.778 flat angles P-C4'-P energy: -77.684 tors. eta vs tors. theta energy: -134.954 Dist. restrs. and SS energy: 7.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1853.514362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.514362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.650485 (E_RNA) where: Base-Base interactions energy: -1367.589 where: short stacking energy: -566.345 Base-Backbone interact. energy: -0.637 local terms energy: -488.424479 where: bonds (distance) C4'-P energy: -81.750 bonds (distance) P-C4' energy: -86.676 flat angles C4'-P-C4' energy: -109.576 flat angles P-C4'-P energy: -64.527 tors. eta vs tors. theta energy: -145.897 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1622.994328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.994328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.221494 (E_RNA) where: Base-Base interactions energy: -1185.523 where: short stacking energy: -504.563 Base-Backbone interact. energy: -1.951 local terms energy: -441.747926 where: bonds (distance) C4'-P energy: -83.566 bonds (distance) P-C4' energy: -76.601 flat angles C4'-P-C4' energy: -102.443 flat angles P-C4'-P energy: -63.315 tors. eta vs tors. theta energy: -115.823 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1585.270446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.270446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.913508 (E_RNA) where: Base-Base interactions energy: -1137.256 where: short stacking energy: -482.190 Base-Backbone interact. energy: -0.968 local terms energy: -453.688848 where: bonds (distance) C4'-P energy: -70.619 bonds (distance) P-C4' energy: -93.676 flat angles C4'-P-C4' energy: -105.771 flat angles P-C4'-P energy: -74.422 tors. eta vs tors. theta energy: -109.201 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1483.487067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.487067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.014245 (E_RNA) where: Base-Base interactions energy: -1044.006 where: short stacking energy: -430.368 Base-Backbone interact. energy: 6.650 local terms energy: -451.658275 where: bonds (distance) C4'-P energy: -92.934 bonds (distance) P-C4' energy: -95.125 flat angles C4'-P-C4' energy: -92.616 flat angles P-C4'-P energy: -63.400 tors. eta vs tors. theta energy: -107.583 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2238.661502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.661502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.575913 (E_RNA) where: Base-Base interactions energy: -1628.571 where: short stacking energy: -673.872 Base-Backbone interact. energy: -1.665 local terms energy: -613.339243 where: bonds (distance) C4'-P energy: -114.245 bonds (distance) P-C4' energy: -92.594 flat angles C4'-P-C4' energy: -136.405 flat angles P-C4'-P energy: -88.855 tors. eta vs tors. theta energy: -181.241 Dist. restrs. and SS energy: 4.914 (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: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2145.499574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.499574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.184182 (E_RNA) where: Base-Base interactions energy: -1551.078 where: short stacking energy: -614.390 Base-Backbone interact. energy: -0.813 local terms energy: -598.292952 where: bonds (distance) C4'-P energy: -108.429 bonds (distance) P-C4' energy: -111.198 flat angles C4'-P-C4' energy: -132.647 flat angles P-C4'-P energy: -78.988 tors. eta vs tors. theta energy: -167.031 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2138.099788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.099788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.309314 (E_RNA) where: Base-Base interactions energy: -1526.008 where: short stacking energy: -625.154 Base-Backbone interact. energy: -0.515 local terms energy: -614.785772 where: bonds (distance) C4'-P energy: -116.008 bonds (distance) P-C4' energy: -103.119 flat angles C4'-P-C4' energy: -125.868 flat angles P-C4'-P energy: -99.285 tors. eta vs tors. theta energy: -170.505 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2008.170546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.170546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.744112 (E_RNA) where: Base-Base interactions energy: -1452.645 where: short stacking energy: -590.516 Base-Backbone interact. energy: -1.295 local terms energy: -558.804510 where: bonds (distance) C4'-P energy: -93.794 bonds (distance) P-C4' energy: -107.183 flat angles C4'-P-C4' energy: -117.600 flat angles P-C4'-P energy: -83.396 tors. eta vs tors. theta energy: -156.832 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: 341 Temperature: 1.100000 Total energy: -1960.962136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.962136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.827964 (E_RNA) where: Base-Base interactions energy: -1421.679 where: short stacking energy: -592.000 Base-Backbone interact. energy: 0.380 local terms energy: -548.529203 where: bonds (distance) C4'-P energy: -91.484 bonds (distance) P-C4' energy: -103.777 flat angles C4'-P-C4' energy: -128.714 flat angles P-C4'-P energy: -79.990 tors. eta vs tors. theta energy: -144.563 Dist. restrs. and SS energy: 8.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1870.304149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.304149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.486552 (E_RNA) where: Base-Base interactions energy: -1366.739 where: short stacking energy: -564.905 Base-Backbone interact. energy: -1.566 local terms energy: -505.181760 where: bonds (distance) C4'-P energy: -93.196 bonds (distance) P-C4' energy: -92.453 flat angles C4'-P-C4' energy: -102.347 flat angles P-C4'-P energy: -76.797 tors. eta vs tors. theta energy: -140.388 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1765.958110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.958110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.091844 (E_RNA) where: Base-Base interactions energy: -1266.894 where: short stacking energy: -524.297 Base-Backbone interact. energy: -0.984 local terms energy: -500.213898 where: bonds (distance) C4'-P energy: -93.936 bonds (distance) P-C4' energy: -84.946 flat angles C4'-P-C4' energy: -117.207 flat angles P-C4'-P energy: -76.011 tors. eta vs tors. theta energy: -128.113 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: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1706.506266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.506266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.253716 (E_RNA) where: Base-Base interactions energy: -1239.121 where: short stacking energy: -502.574 Base-Backbone interact. energy: 3.768 local terms energy: -476.900964 where: bonds (distance) C4'-P energy: -80.096 bonds (distance) P-C4' energy: -90.477 flat angles C4'-P-C4' energy: -108.607 flat angles P-C4'-P energy: -65.210 tors. eta vs tors. theta energy: -132.511 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: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1630.903482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.903482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.218364 (E_RNA) where: Base-Base interactions energy: -1179.639 where: short stacking energy: -485.494 Base-Backbone interact. energy: -0.503 local terms energy: -456.076145 where: bonds (distance) C4'-P energy: -86.561 bonds (distance) P-C4' energy: -79.814 flat angles C4'-P-C4' energy: -105.402 flat angles P-C4'-P energy: -68.389 tors. eta vs tors. theta energy: -115.911 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1439.637488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.637488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.914101 (E_RNA) where: Base-Base interactions energy: -1017.168 where: short stacking energy: -444.847 Base-Backbone interact. energy: -2.627 local terms energy: -431.119120 where: bonds (distance) C4'-P energy: -86.927 bonds (distance) P-C4' energy: -87.016 flat angles C4'-P-C4' energy: -96.130 flat angles P-C4'-P energy: -55.589 tors. eta vs tors. theta energy: -105.456 Dist. restrs. and SS energy: 11.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2252.790449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.790449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.941429 (E_RNA) where: Base-Base interactions energy: -1647.279 where: short stacking energy: -684.632 Base-Backbone interact. energy: 0.099 local terms energy: -610.760767 where: bonds (distance) C4'-P energy: -110.909 bonds (distance) P-C4' energy: -110.039 flat angles C4'-P-C4' energy: -119.387 flat angles P-C4'-P energy: -90.753 tors. eta vs tors. theta energy: -179.673 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: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2139.095753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.095753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.583021 (E_RNA) where: Base-Base interactions energy: -1535.787 where: short stacking energy: -620.222 Base-Backbone interact. energy: -1.704 local terms energy: -609.092153 where: bonds (distance) C4'-P energy: -115.075 bonds (distance) P-C4' energy: -106.622 flat angles C4'-P-C4' energy: -127.140 flat angles P-C4'-P energy: -88.990 tors. eta vs tors. theta energy: -171.265 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: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2120.232067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.232067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.628717 (E_RNA) where: Base-Base interactions energy: -1521.531 where: short stacking energy: -631.921 Base-Backbone interact. energy: -2.554 local terms energy: -598.542828 where: bonds (distance) C4'-P energy: -114.743 bonds (distance) P-C4' energy: -106.942 flat angles C4'-P-C4' energy: -123.499 flat angles P-C4'-P energy: -88.271 tors. eta vs tors. theta energy: -165.089 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2005.553683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.553683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.300619 (E_RNA) where: Base-Base interactions energy: -1429.036 where: short stacking energy: -594.371 Base-Backbone interact. energy: -0.289 local terms energy: -578.975855 where: bonds (distance) C4'-P energy: -104.377 bonds (distance) P-C4' energy: -108.362 flat angles C4'-P-C4' energy: -119.591 flat angles P-C4'-P energy: -85.141 tors. eta vs tors. theta energy: -161.505 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1961.508935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.508935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.501522 (E_RNA) where: Base-Base interactions energy: -1410.921 where: short stacking energy: -578.702 Base-Backbone interact. energy: 1.144 local terms energy: -562.725169 where: bonds (distance) C4'-P energy: -109.634 bonds (distance) P-C4' energy: -114.851 flat angles C4'-P-C4' energy: -122.327 flat angles P-C4'-P energy: -66.584 tors. eta vs tors. theta energy: -149.329 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: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1882.725108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.725108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.271903 (E_RNA) where: Base-Base interactions energy: -1347.770 where: short stacking energy: -581.152 Base-Backbone interact. energy: -0.534 local terms energy: -537.968428 where: bonds (distance) C4'-P energy: -98.207 bonds (distance) P-C4' energy: -97.088 flat angles C4'-P-C4' energy: -115.667 flat angles P-C4'-P energy: -79.752 tors. eta vs tors. theta energy: -147.255 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1768.352654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.352654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.975427 (E_RNA) where: Base-Base interactions energy: -1274.800 where: short stacking energy: -510.696 Base-Backbone interact. energy: 0.987 local terms energy: -497.162571 where: bonds (distance) C4'-P energy: -90.471 bonds (distance) P-C4' energy: -100.191 flat angles C4'-P-C4' energy: -109.958 flat angles P-C4'-P energy: -62.248 tors. eta vs tors. theta energy: -134.295 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1704.017143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.017143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.983360 (E_RNA) where: Base-Base interactions energy: -1224.626 where: short stacking energy: -502.286 Base-Backbone interact. energy: -1.147 local terms energy: -493.210171 where: bonds (distance) C4'-P energy: -88.017 bonds (distance) P-C4' energy: -99.739 flat angles C4'-P-C4' energy: -113.700 flat angles P-C4'-P energy: -66.141 tors. eta vs tors. theta energy: -125.613 Dist. restrs. and SS energy: 14.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1588.050409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.050409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.906107 (E_RNA) where: Base-Base interactions energy: -1133.187 where: short stacking energy: -452.772 Base-Backbone interact. energy: -1.726 local terms energy: -458.992982 where: bonds (distance) C4'-P energy: -84.828 bonds (distance) P-C4' energy: -88.716 flat angles C4'-P-C4' energy: -115.806 flat angles P-C4'-P energy: -70.074 tors. eta vs tors. theta energy: -99.569 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: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1497.762721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.762721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.316862 (E_RNA) where: Base-Base interactions energy: -1097.071 where: short stacking energy: -462.747 Base-Backbone interact. energy: -0.267 local terms energy: -409.978527 where: bonds (distance) C4'-P energy: -65.949 bonds (distance) P-C4' energy: -84.724 flat angles C4'-P-C4' energy: -85.863 flat angles P-C4'-P energy: -69.114 tors. eta vs tors. theta energy: -104.329 Dist. restrs. and SS energy: 9.554 (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: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2239.794438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.794438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.447507 (E_RNA) where: Base-Base interactions energy: -1645.981 where: short stacking energy: -680.039 Base-Backbone interact. energy: 1.818 local terms energy: -601.284469 where: bonds (distance) C4'-P energy: -98.379 bonds (distance) P-C4' energy: -106.537 flat angles C4'-P-C4' energy: -130.471 flat angles P-C4'-P energy: -92.947 tors. eta vs tors. theta energy: -172.951 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2107.601466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.601466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.682240 (E_RNA) where: Base-Base interactions energy: -1514.812 where: short stacking energy: -627.502 Base-Backbone interact. energy: -0.637 local terms energy: -601.233979 where: bonds (distance) C4'-P energy: -103.078 bonds (distance) P-C4' energy: -109.246 flat angles C4'-P-C4' energy: -133.797 flat angles P-C4'-P energy: -83.294 tors. eta vs tors. theta energy: -171.819 Dist. restrs. and SS energy: 9.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2084.923330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.923330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.403505 (E_RNA) where: Base-Base interactions energy: -1505.073 where: short stacking energy: -626.051 Base-Backbone interact. energy: -1.390 local terms energy: -581.940291 where: bonds (distance) C4'-P energy: -107.742 bonds (distance) P-C4' energy: -108.430 flat angles C4'-P-C4' energy: -119.067 flat angles P-C4'-P energy: -85.792 tors. eta vs tors. theta energy: -160.909 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2015.567375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.567375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.643246 (E_RNA) where: Base-Base interactions energy: -1433.456 where: short stacking energy: -576.331 Base-Backbone interact. energy: -2.472 local terms energy: -583.714590 where: bonds (distance) C4'-P energy: -109.923 bonds (distance) P-C4' energy: -107.995 flat angles C4'-P-C4' energy: -121.784 flat angles P-C4'-P energy: -72.365 tors. eta vs tors. theta energy: -171.648 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1944.382925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.382925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.134327 (E_RNA) where: Base-Base interactions energy: -1406.967 where: short stacking energy: -608.282 Base-Backbone interact. energy: 2.619 local terms energy: -548.786569 where: bonds (distance) C4'-P energy: -90.430 bonds (distance) P-C4' energy: -104.257 flat angles C4'-P-C4' energy: -121.766 flat angles P-C4'-P energy: -78.564 tors. eta vs tors. theta energy: -153.769 Dist. restrs. and SS energy: 8.751 (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: 343 Temperature: 1.150000 Total energy: -1880.233821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.233821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.239578 (E_RNA) where: Base-Base interactions energy: -1352.828 where: short stacking energy: -534.203 Base-Backbone interact. energy: -2.172 local terms energy: -527.240394 where: bonds (distance) C4'-P energy: -95.099 bonds (distance) P-C4' energy: -102.456 flat angles C4'-P-C4' energy: -103.682 flat angles P-C4'-P energy: -87.071 tors. eta vs tors. theta energy: -138.933 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1779.715898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.715898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.757011 (E_RNA) where: Base-Base interactions energy: -1272.122 where: short stacking energy: -518.026 Base-Backbone interact. energy: -0.979 local terms energy: -508.655569 where: bonds (distance) C4'-P energy: -97.110 bonds (distance) P-C4' energy: -113.672 flat angles C4'-P-C4' energy: -105.508 flat angles P-C4'-P energy: -65.831 tors. eta vs tors. theta energy: -126.535 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1688.833842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.833842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.551895 (E_RNA) where: Base-Base interactions energy: -1201.686 where: short stacking energy: -499.247 Base-Backbone interact. energy: 0.793 local terms energy: -497.658566 where: bonds (distance) C4'-P energy: -90.349 bonds (distance) P-C4' energy: -91.119 flat angles C4'-P-C4' energy: -103.170 flat angles P-C4'-P energy: -73.115 tors. eta vs tors. theta energy: -139.905 Dist. restrs. and SS energy: 9.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1612.183432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.183432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.269027 (E_RNA) where: Base-Base interactions energy: -1186.777 where: short stacking energy: -474.116 Base-Backbone interact. energy: 1.274 local terms energy: -437.765429 where: bonds (distance) C4'-P energy: -77.917 bonds (distance) P-C4' energy: -94.782 flat angles C4'-P-C4' energy: -106.869 flat angles P-C4'-P energy: -53.066 tors. eta vs tors. theta energy: -105.132 Dist. restrs. and SS energy: 11.086 (S_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: 343 Temperature: 1.350000 Total energy: -1507.532344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.532344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.023715 (E_RNA) where: Base-Base interactions energy: -1085.164 where: short stacking energy: -454.274 Base-Backbone interact. energy: 0.847 local terms energy: -429.705813 where: bonds (distance) C4'-P energy: -80.589 bonds (distance) P-C4' energy: -67.116 flat angles C4'-P-C4' energy: -108.665 flat angles P-C4'-P energy: -69.371 tors. eta vs tors. theta energy: -103.965 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: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2242.165985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.165985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.910654 (E_RNA) where: Base-Base interactions energy: -1632.143 where: short stacking energy: -679.744 Base-Backbone interact. energy: -0.591 local terms energy: -615.177000 where: bonds (distance) C4'-P energy: -107.901 bonds (distance) P-C4' energy: -111.191 flat angles C4'-P-C4' energy: -126.658 flat angles P-C4'-P energy: -87.979 tors. eta vs tors. theta energy: -181.448 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: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2144.577056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.577056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.758649 (E_RNA) where: Base-Base interactions energy: -1549.263 where: short stacking energy: -607.519 Base-Backbone interact. energy: -0.487 local terms energy: -597.009259 where: bonds (distance) C4'-P energy: -102.645 bonds (distance) P-C4' energy: -111.233 flat angles C4'-P-C4' energy: -123.789 flat angles P-C4'-P energy: -92.347 tors. eta vs tors. theta energy: -166.995 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2068.970922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.970922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.561595 (E_RNA) where: Base-Base interactions energy: -1474.981 where: short stacking energy: -612.134 Base-Backbone interact. energy: -2.599 local terms energy: -594.982197 where: bonds (distance) C4'-P energy: -113.241 bonds (distance) P-C4' energy: -106.548 flat angles C4'-P-C4' energy: -123.541 flat angles P-C4'-P energy: -86.524 tors. eta vs tors. theta energy: -165.128 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2011.963475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.963475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.953075 (E_RNA) where: Base-Base interactions energy: -1449.491 where: short stacking energy: -587.847 Base-Backbone interact. energy: 6.443 local terms energy: -572.904985 where: bonds (distance) C4'-P energy: -103.199 bonds (distance) P-C4' energy: -114.396 flat angles C4'-P-C4' energy: -115.704 flat angles P-C4'-P energy: -90.324 tors. eta vs tors. theta energy: -149.282 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1963.750995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.750995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.891309 (E_RNA) where: Base-Base interactions energy: -1417.348 where: short stacking energy: -606.754 Base-Backbone interact. energy: -2.755 local terms energy: -555.787957 where: bonds (distance) C4'-P energy: -99.540 bonds (distance) P-C4' energy: -118.217 flat angles C4'-P-C4' energy: -116.250 flat angles P-C4'-P energy: -71.972 tors. eta vs tors. theta energy: -149.809 Dist. restrs. and SS energy: 12.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1868.183556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.183556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.558561 (E_RNA) where: Base-Base interactions energy: -1336.550 where: short stacking energy: -551.477 Base-Backbone interact. energy: 0.193 local terms energy: -533.201807 where: bonds (distance) C4'-P energy: -88.677 bonds (distance) P-C4' energy: -111.584 flat angles C4'-P-C4' energy: -118.283 flat angles P-C4'-P energy: -76.309 tors. eta vs tors. theta energy: -138.349 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1816.676869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.676869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.729757 (E_RNA) where: Base-Base interactions energy: -1298.510 where: short stacking energy: -542.839 Base-Backbone interact. energy: 1.889 local terms energy: -523.109153 where: bonds (distance) C4'-P energy: -102.505 bonds (distance) P-C4' energy: -95.741 flat angles C4'-P-C4' energy: -110.143 flat angles P-C4'-P energy: -59.301 tors. eta vs tors. theta energy: -155.419 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1641.232929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.232929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.705106 (E_RNA) where: Base-Base interactions energy: -1212.670 where: short stacking energy: -490.366 Base-Backbone interact. energy: -0.805 local terms energy: -435.229931 where: bonds (distance) C4'-P energy: -77.377 bonds (distance) P-C4' energy: -91.616 flat angles C4'-P-C4' energy: -90.014 flat angles P-C4'-P energy: -64.896 tors. eta vs tors. theta energy: -111.326 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: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1542.781214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.781214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.874380 (E_RNA) where: Base-Base interactions energy: -1097.681 where: short stacking energy: -450.806 Base-Backbone interact. energy: 2.542 local terms energy: -456.735276 where: bonds (distance) C4'-P energy: -77.066 bonds (distance) P-C4' energy: -86.441 flat angles C4'-P-C4' energy: -111.458 flat angles P-C4'-P energy: -78.413 tors. eta vs tors. theta energy: -103.358 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: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1564.512629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.512629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.884650 (E_RNA) where: Base-Base interactions energy: -1157.242 where: short stacking energy: -481.230 Base-Backbone interact. energy: 6.464 local terms energy: -423.106324 where: bonds (distance) C4'-P energy: -79.236 bonds (distance) P-C4' energy: -83.819 flat angles C4'-P-C4' energy: -92.577 flat angles P-C4'-P energy: -52.447 tors. eta vs tors. theta energy: -115.028 Dist. restrs. and SS energy: 9.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2224.906685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.906685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.973031 (E_RNA) where: Base-Base interactions energy: -1613.441 where: short stacking energy: -676.520 Base-Backbone interact. energy: -1.994 local terms energy: -614.538574 where: bonds (distance) C4'-P energy: -102.767 bonds (distance) P-C4' energy: -114.777 flat angles C4'-P-C4' energy: -125.785 flat angles P-C4'-P energy: -80.271 tors. eta vs tors. theta energy: -190.939 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2173.718806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.718806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.743461 (E_RNA) where: Base-Base interactions energy: -1575.323 where: short stacking energy: -642.044 Base-Backbone interact. energy: 3.594 local terms energy: -605.014456 where: bonds (distance) C4'-P energy: -101.741 bonds (distance) P-C4' energy: -107.480 flat angles C4'-P-C4' energy: -128.083 flat angles P-C4'-P energy: -92.985 tors. eta vs tors. theta energy: -174.725 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2081.355521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.355521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.863687 (E_RNA) where: Base-Base interactions energy: -1496.525 where: short stacking energy: -602.635 Base-Backbone interact. energy: -1.313 local terms energy: -586.025859 where: bonds (distance) C4'-P energy: -107.324 bonds (distance) P-C4' energy: -102.137 flat angles C4'-P-C4' energy: -131.155 flat angles P-C4'-P energy: -83.784 tors. eta vs tors. theta energy: -161.627 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: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1979.207545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.207545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.434311 (E_RNA) where: Base-Base interactions energy: -1432.207 where: short stacking energy: -592.717 Base-Backbone interact. energy: -1.926 local terms energy: -554.300855 where: bonds (distance) C4'-P energy: -97.374 bonds (distance) P-C4' energy: -95.455 flat angles C4'-P-C4' energy: -121.511 flat angles P-C4'-P energy: -84.612 tors. eta vs tors. theta energy: -155.348 Dist. restrs. and SS energy: 9.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1944.570638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.570638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.727613 (E_RNA) where: Base-Base interactions energy: -1428.092 where: short stacking energy: -570.214 Base-Backbone interact. energy: -0.898 local terms energy: -517.737901 where: bonds (distance) C4'-P energy: -102.934 bonds (distance) P-C4' energy: -89.073 flat angles C4'-P-C4' energy: -118.277 flat angles P-C4'-P energy: -60.326 tors. eta vs tors. theta energy: -147.129 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1874.140051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.140051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.910216 (E_RNA) where: Base-Base interactions energy: -1343.574 where: short stacking energy: -560.005 Base-Backbone interact. energy: 0.071 local terms energy: -532.407265 where: bonds (distance) C4'-P energy: -101.150 bonds (distance) P-C4' energy: -98.013 flat angles C4'-P-C4' energy: -112.571 flat angles P-C4'-P energy: -77.298 tors. eta vs tors. theta energy: -143.375 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1822.374327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.374327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.169274 (E_RNA) where: Base-Base interactions energy: -1349.289 where: short stacking energy: -534.636 Base-Backbone interact. energy: -0.460 local terms energy: -475.420389 where: bonds (distance) C4'-P energy: -82.885 bonds (distance) P-C4' energy: -86.015 flat angles C4'-P-C4' energy: -109.662 flat angles P-C4'-P energy: -65.184 tors. eta vs tors. theta energy: -131.675 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: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1626.927648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.927648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.774213 (E_RNA) where: Base-Base interactions energy: -1178.197 where: short stacking energy: -492.383 Base-Backbone interact. energy: 1.043 local terms energy: -461.619984 where: bonds (distance) C4'-P energy: -70.518 bonds (distance) P-C4' energy: -90.199 flat angles C4'-P-C4' energy: -108.007 flat angles P-C4'-P energy: -75.943 tors. eta vs tors. theta energy: -116.953 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: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1521.962034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.962034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.018903 (E_RNA) where: Base-Base interactions energy: -1072.983 where: short stacking energy: -469.116 Base-Backbone interact. energy: 5.259 local terms energy: -463.295258 where: bonds (distance) C4'-P energy: -96.827 bonds (distance) P-C4' energy: -86.071 flat angles C4'-P-C4' energy: -103.933 flat angles P-C4'-P energy: -62.921 tors. eta vs tors. theta energy: -113.543 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1544.326330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.326330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.729965 (E_RNA) where: Base-Base interactions energy: -1148.776 where: short stacking energy: -449.288 Base-Backbone interact. energy: -2.510 local terms energy: -399.444016 where: bonds (distance) C4'-P energy: -78.269 bonds (distance) P-C4' energy: -65.873 flat angles C4'-P-C4' energy: -91.488 flat angles P-C4'-P energy: -68.789 tors. eta vs tors. theta energy: -95.024 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: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2207.968875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.968875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.992773 (E_RNA) where: Base-Base interactions energy: -1595.855 where: short stacking energy: -656.108 Base-Backbone interact. energy: -4.123 local terms energy: -613.014310 where: bonds (distance) C4'-P energy: -102.954 bonds (distance) P-C4' energy: -119.203 flat angles C4'-P-C4' energy: -129.034 flat angles P-C4'-P energy: -81.059 tors. eta vs tors. theta energy: -180.764 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: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2154.174302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.174302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.831448 (E_RNA) where: Base-Base interactions energy: -1541.629 where: short stacking energy: -635.328 Base-Backbone interact. energy: -2.211 local terms energy: -612.991486 where: bonds (distance) C4'-P energy: -104.971 bonds (distance) P-C4' energy: -116.275 flat angles C4'-P-C4' energy: -132.089 flat angles P-C4'-P energy: -89.994 tors. eta vs tors. theta energy: -169.663 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2076.465276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.465276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.171598 (E_RNA) where: Base-Base interactions energy: -1482.874 where: short stacking energy: -627.032 Base-Backbone interact. energy: -0.825 local terms energy: -594.473213 where: bonds (distance) C4'-P energy: -107.034 bonds (distance) P-C4' energy: -99.213 flat angles C4'-P-C4' energy: -129.165 flat angles P-C4'-P energy: -87.779 tors. eta vs tors. theta energy: -171.282 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2004.447526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.447526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.668987 (E_RNA) where: Base-Base interactions energy: -1450.131 where: short stacking energy: -591.624 Base-Backbone interact. energy: 0.041 local terms energy: -565.579187 where: bonds (distance) C4'-P energy: -112.295 bonds (distance) P-C4' energy: -99.467 flat angles C4'-P-C4' energy: -116.779 flat angles P-C4'-P energy: -72.847 tors. eta vs tors. theta energy: -164.191 Dist. restrs. and SS energy: 11.221 (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: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1974.009622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.009622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.734617 (E_RNA) where: Base-Base interactions energy: -1455.248 where: short stacking energy: -585.775 Base-Backbone interact. energy: -2.815 local terms energy: -519.672505 where: bonds (distance) C4'-P energy: -98.271 bonds (distance) P-C4' energy: -105.357 flat angles C4'-P-C4' energy: -104.854 flat angles P-C4'-P energy: -67.571 tors. eta vs tors. theta energy: -143.620 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1913.247483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.247483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.573773 (E_RNA) where: Base-Base interactions energy: -1353.540 where: short stacking energy: -545.358 Base-Backbone interact. energy: -2.639 local terms energy: -561.395347 where: bonds (distance) C4'-P energy: -102.824 bonds (distance) P-C4' energy: -97.594 flat angles C4'-P-C4' energy: -123.702 flat angles P-C4'-P energy: -74.447 tors. eta vs tors. theta energy: -162.828 Dist. restrs. and SS energy: 4.326 (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: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1814.175503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.175503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.303685 (E_RNA) where: Base-Base interactions energy: -1320.644 where: short stacking energy: -540.909 Base-Backbone interact. energy: -1.497 local terms energy: -493.162231 where: bonds (distance) C4'-P energy: -99.437 bonds (distance) P-C4' energy: -93.840 flat angles C4'-P-C4' energy: -106.102 flat angles P-C4'-P energy: -71.177 tors. eta vs tors. theta energy: -122.606 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: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1619.021943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.021943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.515442 (E_RNA) where: Base-Base interactions energy: -1178.568 where: short stacking energy: -462.710 Base-Backbone interact. energy: -1.732 local terms energy: -444.215259 where: bonds (distance) C4'-P energy: -85.865 bonds (distance) P-C4' energy: -85.543 flat angles C4'-P-C4' energy: -100.091 flat angles P-C4'-P energy: -72.596 tors. eta vs tors. theta energy: -100.120 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: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1595.053409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.053409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.421359 (E_RNA) where: Base-Base interactions energy: -1133.920 where: short stacking energy: -451.732 Base-Backbone interact. energy: -3.038 local terms energy: -465.463606 where: bonds (distance) C4'-P energy: -93.599 bonds (distance) P-C4' energy: -87.197 flat angles C4'-P-C4' energy: -108.903 flat angles P-C4'-P energy: -60.030 tors. eta vs tors. theta energy: -115.734 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1558.579200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.579200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.144093 (E_RNA) where: Base-Base interactions energy: -1113.626 where: short stacking energy: -463.808 Base-Backbone interact. energy: -1.627 local terms energy: -451.890922 where: bonds (distance) C4'-P energy: -85.054 bonds (distance) P-C4' energy: -86.845 flat angles C4'-P-C4' energy: -101.482 flat angles P-C4'-P energy: -60.923 tors. eta vs tors. theta energy: -117.587 Dist. restrs. and SS energy: 8.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2238.763515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.763515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.674355 (E_RNA) where: Base-Base interactions energy: -1604.959 where: short stacking energy: -670.919 Base-Backbone interact. energy: -1.979 local terms energy: -636.735884 where: bonds (distance) C4'-P energy: -105.216 bonds (distance) P-C4' energy: -125.233 flat angles C4'-P-C4' energy: -123.765 flat angles P-C4'-P energy: -90.310 tors. eta vs tors. theta energy: -192.212 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2130.087532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.087532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.565455 (E_RNA) where: Base-Base interactions energy: -1557.903 where: short stacking energy: -630.076 Base-Backbone interact. energy: -2.753 local terms energy: -576.909677 where: bonds (distance) C4'-P energy: -84.980 bonds (distance) P-C4' energy: -113.461 flat angles C4'-P-C4' energy: -126.515 flat angles P-C4'-P energy: -91.186 tors. eta vs tors. theta energy: -160.768 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2076.661453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.661453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.079235 (E_RNA) where: Base-Base interactions energy: -1469.570 where: short stacking energy: -623.877 Base-Backbone interact. energy: -1.747 local terms energy: -606.763023 where: bonds (distance) C4'-P energy: -115.990 bonds (distance) P-C4' energy: -111.421 flat angles C4'-P-C4' energy: -127.075 flat angles P-C4'-P energy: -87.193 tors. eta vs tors. theta energy: -165.083 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2012.406927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.406927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.363978 (E_RNA) where: Base-Base interactions energy: -1451.650 where: short stacking energy: -603.125 Base-Backbone interact. energy: 6.110 local terms energy: -573.824423 where: bonds (distance) C4'-P energy: -112.479 bonds (distance) P-C4' energy: -111.800 flat angles C4'-P-C4' energy: -126.161 flat angles P-C4'-P energy: -68.804 tors. eta vs tors. theta energy: -154.580 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1921.139979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.139979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.922547 (E_RNA) where: Base-Base interactions energy: -1382.432 where: short stacking energy: -580.776 Base-Backbone interact. energy: 0.262 local terms energy: -548.752728 where: bonds (distance) C4'-P energy: -104.659 bonds (distance) P-C4' energy: -111.859 flat angles C4'-P-C4' energy: -118.091 flat angles P-C4'-P energy: -64.684 tors. eta vs tors. theta energy: -149.460 Dist. restrs. and SS energy: 9.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1954.474187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.474187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.316791 (E_RNA) where: Base-Base interactions energy: -1416.354 where: short stacking energy: -565.184 Base-Backbone interact. energy: -3.100 local terms energy: -536.862001 where: bonds (distance) C4'-P energy: -94.105 bonds (distance) P-C4' energy: -86.727 flat angles C4'-P-C4' energy: -119.230 flat angles P-C4'-P energy: -78.705 tors. eta vs tors. theta energy: -158.095 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: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1813.482224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.482224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.623937 (E_RNA) where: Base-Base interactions energy: -1323.815 where: short stacking energy: -561.650 Base-Backbone interact. energy: 3.457 local terms energy: -495.265731 where: bonds (distance) C4'-P energy: -76.136 bonds (distance) P-C4' energy: -89.022 flat angles C4'-P-C4' energy: -111.543 flat angles P-C4'-P energy: -69.156 tors. eta vs tors. theta energy: -149.409 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: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1670.125743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.125743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.665080 (E_RNA) where: Base-Base interactions energy: -1195.056 where: short stacking energy: -476.759 Base-Backbone interact. energy: 2.082 local terms energy: -482.690887 where: bonds (distance) C4'-P energy: -92.269 bonds (distance) P-C4' energy: -96.733 flat angles C4'-P-C4' energy: -102.510 flat angles P-C4'-P energy: -66.901 tors. eta vs tors. theta energy: -124.277 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1611.434760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.434760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.599487 (E_RNA) where: Base-Base interactions energy: -1165.875 where: short stacking energy: -477.157 Base-Backbone interact. energy: -2.940 local terms energy: -447.784711 where: bonds (distance) C4'-P energy: -73.263 bonds (distance) P-C4' energy: -90.610 flat angles C4'-P-C4' energy: -109.606 flat angles P-C4'-P energy: -67.766 tors. eta vs tors. theta energy: -106.540 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1559.726454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.726454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.156506 (E_RNA) where: Base-Base interactions energy: -1113.870 where: short stacking energy: -468.334 Base-Backbone interact. energy: -1.873 local terms energy: -448.413822 where: bonds (distance) C4'-P energy: -72.510 bonds (distance) P-C4' energy: -92.244 flat angles C4'-P-C4' energy: -108.917 flat angles P-C4'-P energy: -56.963 tors. eta vs tors. theta energy: -117.780 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2228.090062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.090062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.491959 (E_RNA) where: Base-Base interactions energy: -1591.329 where: short stacking energy: -677.151 Base-Backbone interact. energy: -0.548 local terms energy: -641.615101 where: bonds (distance) C4'-P energy: -103.331 bonds (distance) P-C4' energy: -124.563 flat angles C4'-P-C4' energy: -136.244 flat angles P-C4'-P energy: -91.303 tors. eta vs tors. theta energy: -186.174 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2132.468005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.468005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.312954 (E_RNA) where: Base-Base interactions energy: -1536.068 where: short stacking energy: -622.497 Base-Backbone interact. energy: -2.411 local terms energy: -598.834129 where: bonds (distance) C4'-P energy: -114.255 bonds (distance) P-C4' energy: -112.845 flat angles C4'-P-C4' energy: -122.018 flat angles P-C4'-P energy: -84.152 tors. eta vs tors. theta energy: -165.564 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: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2051.900763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.900763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.907081 (E_RNA) where: Base-Base interactions energy: -1483.190 where: short stacking energy: -593.940 Base-Backbone interact. energy: -2.772 local terms energy: -567.944715 where: bonds (distance) C4'-P energy: -96.182 bonds (distance) P-C4' energy: -110.514 flat angles C4'-P-C4' energy: -118.991 flat angles P-C4'-P energy: -80.338 tors. eta vs tors. theta energy: -161.919 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2034.402620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.402620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.910139 (E_RNA) where: Base-Base interactions energy: -1453.361 where: short stacking energy: -579.601 Base-Backbone interact. energy: -3.322 local terms energy: -581.227400 where: bonds (distance) C4'-P energy: -105.614 bonds (distance) P-C4' energy: -115.189 flat angles C4'-P-C4' energy: -129.238 flat angles P-C4'-P energy: -66.547 tors. eta vs tors. theta energy: -164.640 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1990.204767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.204767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.902719 (E_RNA) where: Base-Base interactions energy: -1447.626 where: short stacking energy: -578.323 Base-Backbone interact. energy: -0.005 local terms energy: -546.272157 where: bonds (distance) C4'-P energy: -101.967 bonds (distance) P-C4' energy: -96.849 flat angles C4'-P-C4' energy: -113.656 flat angles P-C4'-P energy: -82.416 tors. eta vs tors. theta energy: -151.384 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: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1892.207546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.207546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.619533 (E_RNA) where: Base-Base interactions energy: -1373.536 where: short stacking energy: -566.548 Base-Backbone interact. energy: -0.924 local terms energy: -525.159696 where: bonds (distance) C4'-P energy: -92.088 bonds (distance) P-C4' energy: -93.240 flat angles C4'-P-C4' energy: -127.362 flat angles P-C4'-P energy: -65.516 tors. eta vs tors. theta energy: -146.955 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: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1849.664356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.664356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.161753 (E_RNA) where: Base-Base interactions energy: -1329.126 where: short stacking energy: -531.710 Base-Backbone interact. energy: -0.351 local terms energy: -522.685575 where: bonds (distance) C4'-P energy: -95.775 bonds (distance) P-C4' energy: -105.331 flat angles C4'-P-C4' energy: -113.473 flat angles P-C4'-P energy: -76.813 tors. eta vs tors. theta energy: -131.295 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1659.650984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.650984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.247518 (E_RNA) where: Base-Base interactions energy: -1204.448 where: short stacking energy: -501.231 Base-Backbone interact. energy: 1.868 local terms energy: -464.667541 where: bonds (distance) C4'-P energy: -94.235 bonds (distance) P-C4' energy: -86.498 flat angles C4'-P-C4' energy: -104.066 flat angles P-C4'-P energy: -64.437 tors. eta vs tors. theta energy: -115.432 Dist. restrs. and SS energy: 7.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1568.304553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.304553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.535621 (E_RNA) where: Base-Base interactions energy: -1081.350 where: short stacking energy: -465.501 Base-Backbone interact. energy: -2.735 local terms energy: -488.450590 where: bonds (distance) C4'-P energy: -110.896 bonds (distance) P-C4' energy: -88.482 flat angles C4'-P-C4' energy: -110.721 flat angles P-C4'-P energy: -65.333 tors. eta vs tors. theta energy: -113.019 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1584.221965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.221965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.702472 (E_RNA) where: Base-Base interactions energy: -1147.293 where: short stacking energy: -485.380 Base-Backbone interact. energy: 2.275 local terms energy: -452.684244 where: bonds (distance) C4'-P energy: -98.600 bonds (distance) P-C4' energy: -81.689 flat angles C4'-P-C4' energy: -92.742 flat angles P-C4'-P energy: -50.262 tors. eta vs tors. theta energy: -129.393 Dist. restrs. and SS energy: 13.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2199.559277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.559277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.555010 (E_RNA) where: Base-Base interactions energy: -1601.661 where: short stacking energy: -681.448 Base-Backbone interact. energy: -1.902 local terms energy: -599.991892 where: bonds (distance) C4'-P energy: -105.379 bonds (distance) P-C4' energy: -112.501 flat angles C4'-P-C4' energy: -125.196 flat angles P-C4'-P energy: -81.008 tors. eta vs tors. theta energy: -175.908 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2157.362669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.362669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.890126 (E_RNA) where: Base-Base interactions energy: -1555.047 where: short stacking energy: -625.296 Base-Backbone interact. energy: -2.476 local terms energy: -604.366652 where: bonds (distance) C4'-P energy: -111.171 bonds (distance) P-C4' energy: -115.926 flat angles C4'-P-C4' energy: -124.789 flat angles P-C4'-P energy: -81.631 tors. eta vs tors. theta energy: -170.850 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2095.127140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.127140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.381421 (E_RNA) where: Base-Base interactions energy: -1493.513 where: short stacking energy: -619.479 Base-Backbone interact. energy: -1.028 local terms energy: -603.840268 where: bonds (distance) C4'-P energy: -118.081 bonds (distance) P-C4' energy: -112.484 flat angles C4'-P-C4' energy: -135.539 flat angles P-C4'-P energy: -74.958 tors. eta vs tors. theta energy: -162.778 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2044.391914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.391914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.713400 (E_RNA) where: Base-Base interactions energy: -1474.906 where: short stacking energy: -598.099 Base-Backbone interact. energy: -1.494 local terms energy: -571.313056 where: bonds (distance) C4'-P energy: -98.520 bonds (distance) P-C4' energy: -103.875 flat angles C4'-P-C4' energy: -120.099 flat angles P-C4'-P energy: -83.562 tors. eta vs tors. theta energy: -165.256 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1984.306173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.306173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.634054 (E_RNA) where: Base-Base interactions energy: -1432.659 where: short stacking energy: -596.700 Base-Backbone interact. energy: -1.105 local terms energy: -551.869951 where: bonds (distance) C4'-P energy: -105.669 bonds (distance) P-C4' energy: -104.962 flat angles C4'-P-C4' energy: -126.222 flat angles P-C4'-P energy: -58.551 tors. eta vs tors. theta energy: -156.466 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1892.958856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.958856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.849466 (E_RNA) where: Base-Base interactions energy: -1343.760 where: short stacking energy: -566.160 Base-Backbone interact. energy: -2.515 local terms energy: -556.574703 where: bonds (distance) C4'-P energy: -103.813 bonds (distance) P-C4' energy: -96.154 flat angles C4'-P-C4' energy: -121.057 flat angles P-C4'-P energy: -79.018 tors. eta vs tors. theta energy: -156.532 Dist. restrs. and SS energy: 9.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1853.766641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.766641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.870829 (E_RNA) where: Base-Base interactions energy: -1351.503 where: short stacking energy: -543.839 Base-Backbone interact. energy: -0.058 local terms energy: -504.309694 where: bonds (distance) C4'-P energy: -107.369 bonds (distance) P-C4' energy: -89.465 flat angles C4'-P-C4' energy: -101.950 flat angles P-C4'-P energy: -68.394 tors. eta vs tors. theta energy: -137.133 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1627.096365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.096365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.641752 (E_RNA) where: Base-Base interactions energy: -1182.389 where: short stacking energy: -491.045 Base-Backbone interact. energy: -3.238 local terms energy: -448.015285 where: bonds (distance) C4'-P energy: -81.742 bonds (distance) P-C4' energy: -90.352 flat angles C4'-P-C4' energy: -108.892 flat angles P-C4'-P energy: -56.479 tors. eta vs tors. theta energy: -110.550 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: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1626.033099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.033099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.765864 (E_RNA) where: Base-Base interactions energy: -1166.034 where: short stacking energy: -470.058 Base-Backbone interact. energy: -3.486 local terms energy: -463.245782 where: bonds (distance) C4'-P energy: -75.202 bonds (distance) P-C4' energy: -98.507 flat angles C4'-P-C4' energy: -100.654 flat angles P-C4'-P energy: -74.881 tors. eta vs tors. theta energy: -114.001 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1536.684485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.684485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.512918 (E_RNA) where: Base-Base interactions energy: -1114.216 where: short stacking energy: -442.382 Base-Backbone interact. energy: -2.328 local terms energy: -426.968901 where: bonds (distance) C4'-P energy: -77.691 bonds (distance) P-C4' energy: -79.416 flat angles C4'-P-C4' energy: -88.678 flat angles P-C4'-P energy: -71.749 tors. eta vs tors. theta energy: -109.435 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: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2218.840177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.840177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.007368 (E_RNA) where: Base-Base interactions energy: -1621.118 where: short stacking energy: -659.957 Base-Backbone interact. energy: -1.322 local terms energy: -601.567426 where: bonds (distance) C4'-P energy: -102.166 bonds (distance) P-C4' energy: -111.105 flat angles C4'-P-C4' energy: -128.563 flat angles P-C4'-P energy: -89.345 tors. eta vs tors. theta energy: -170.388 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2162.885226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.885226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.730418 (E_RNA) where: Base-Base interactions energy: -1572.638 where: short stacking energy: -647.154 Base-Backbone interact. energy: -3.304 local terms energy: -592.788381 where: bonds (distance) C4'-P energy: -103.777 bonds (distance) P-C4' energy: -104.025 flat angles C4'-P-C4' energy: -123.896 flat angles P-C4'-P energy: -82.509 tors. eta vs tors. theta energy: -178.582 Dist. restrs. and SS energy: 5.845 (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: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2102.393277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.393277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.539329 (E_RNA) where: Base-Base interactions energy: -1534.204 where: short stacking energy: -601.740 Base-Backbone interact. energy: -2.704 local terms energy: -569.631303 where: bonds (distance) C4'-P energy: -95.785 bonds (distance) P-C4' energy: -105.423 flat angles C4'-P-C4' energy: -130.493 flat angles P-C4'-P energy: -77.455 tors. eta vs tors. theta energy: -160.475 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: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2045.464493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.464493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.091594 (E_RNA) where: Base-Base interactions energy: -1474.543 where: short stacking energy: -600.017 Base-Backbone interact. energy: -0.464 local terms energy: -573.084093 where: bonds (distance) C4'-P energy: -106.099 bonds (distance) P-C4' energy: -98.856 flat angles C4'-P-C4' energy: -125.644 flat angles P-C4'-P energy: -80.581 tors. eta vs tors. theta energy: -161.904 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: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1980.820883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.820883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.493510 (E_RNA) where: Base-Base interactions energy: -1423.409 where: short stacking energy: -578.860 Base-Backbone interact. energy: 3.471 local terms energy: -563.555296 where: bonds (distance) C4'-P energy: -106.123 bonds (distance) P-C4' energy: -102.056 flat angles C4'-P-C4' energy: -112.127 flat angles P-C4'-P energy: -79.825 tors. eta vs tors. theta energy: -163.425 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1886.271751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.271751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.357445 (E_RNA) where: Base-Base interactions energy: -1368.298 where: short stacking energy: -553.850 Base-Backbone interact. energy: -3.108 local terms energy: -532.950966 where: bonds (distance) C4'-P energy: -103.484 bonds (distance) P-C4' energy: -97.429 flat angles C4'-P-C4' energy: -112.668 flat angles P-C4'-P energy: -71.442 tors. eta vs tors. theta energy: -147.928 Dist. restrs. and SS energy: 18.086 (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: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1873.295500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.295500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.805941 (E_RNA) where: Base-Base interactions energy: -1346.187 where: short stacking energy: -538.629 Base-Backbone interact. energy: -0.292 local terms energy: -530.326860 where: bonds (distance) C4'-P energy: -97.031 bonds (distance) P-C4' energy: -80.735 flat angles C4'-P-C4' energy: -114.347 flat angles P-C4'-P energy: -79.487 tors. eta vs tors. theta energy: -158.727 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: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1610.368738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.368738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.020614 (E_RNA) where: Base-Base interactions energy: -1131.923 where: short stacking energy: -464.049 Base-Backbone interact. energy: 2.228 local terms energy: -484.325145 where: bonds (distance) C4'-P energy: -93.547 bonds (distance) P-C4' energy: -100.925 flat angles C4'-P-C4' energy: -112.546 flat angles P-C4'-P energy: -57.758 tors. eta vs tors. theta energy: -119.550 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1602.115049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.115049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.364951 (E_RNA) where: Base-Base interactions energy: -1148.075 where: short stacking energy: -474.857 Base-Backbone interact. energy: -1.487 local terms energy: -457.803083 where: bonds (distance) C4'-P energy: -94.723 bonds (distance) P-C4' energy: -88.812 flat angles C4'-P-C4' energy: -101.179 flat angles P-C4'-P energy: -61.768 tors. eta vs tors. theta energy: -111.322 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1587.235648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.235648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.152887 (E_RNA) where: Base-Base interactions energy: -1146.035 where: short stacking energy: -469.440 Base-Backbone interact. energy: -0.085 local terms energy: -447.032994 where: bonds (distance) C4'-P energy: -75.583 bonds (distance) P-C4' energy: -94.338 flat angles C4'-P-C4' energy: -100.855 flat angles P-C4'-P energy: -50.429 tors. eta vs tors. theta energy: -125.828 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2210.809766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.809766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.663470 (E_RNA) where: Base-Base interactions energy: -1597.946 where: short stacking energy: -661.158 Base-Backbone interact. energy: -3.559 local terms energy: -613.158410 where: bonds (distance) C4'-P energy: -107.024 bonds (distance) P-C4' energy: -111.188 flat angles C4'-P-C4' energy: -135.311 flat angles P-C4'-P energy: -84.187 tors. eta vs tors. theta energy: -175.447 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2169.594132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.594132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.014550 (E_RNA) where: Base-Base interactions energy: -1571.309 where: short stacking energy: -641.876 Base-Backbone interact. energy: 0.370 local terms energy: -604.075424 where: bonds (distance) C4'-P energy: -103.883 bonds (distance) P-C4' energy: -115.257 flat angles C4'-P-C4' energy: -126.302 flat angles P-C4'-P energy: -82.390 tors. eta vs tors. theta energy: -176.243 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2113.364965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.364965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.306216 (E_RNA) where: Base-Base interactions energy: -1538.888 where: short stacking energy: -617.740 Base-Backbone interact. energy: 1.567 local terms energy: -580.984716 where: bonds (distance) C4'-P energy: -109.945 bonds (distance) P-C4' energy: -116.769 flat angles C4'-P-C4' energy: -121.577 flat angles P-C4'-P energy: -75.660 tors. eta vs tors. theta energy: -157.034 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2067.680464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.680464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.598149 (E_RNA) where: Base-Base interactions energy: -1484.221 where: short stacking energy: -602.523 Base-Backbone interact. energy: -0.276 local terms energy: -584.101386 where: bonds (distance) C4'-P energy: -101.436 bonds (distance) P-C4' energy: -118.237 flat angles C4'-P-C4' energy: -129.597 flat angles P-C4'-P energy: -71.356 tors. eta vs tors. theta energy: -163.475 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: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1991.299307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.299307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.141453 (E_RNA) where: Base-Base interactions energy: -1407.636 where: short stacking energy: -573.155 Base-Backbone interact. energy: 0.333 local terms energy: -586.838460 where: bonds (distance) C4'-P energy: -111.096 bonds (distance) P-C4' energy: -104.006 flat angles C4'-P-C4' energy: -123.825 flat angles P-C4'-P energy: -85.367 tors. eta vs tors. theta energy: -162.546 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: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1907.131844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.131844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.941771 (E_RNA) where: Base-Base interactions energy: -1388.706 where: short stacking energy: -554.452 Base-Backbone interact. energy: 1.483 local terms energy: -531.718603 where: bonds (distance) C4'-P energy: -107.858 bonds (distance) P-C4' energy: -88.586 flat angles C4'-P-C4' energy: -120.087 flat angles P-C4'-P energy: -76.776 tors. eta vs tors. theta energy: -138.411 Dist. restrs. and SS energy: 11.810 (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: 351 Temperature: 1.200000 Total energy: -1820.153893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.153893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.588818 (E_RNA) where: Base-Base interactions energy: -1292.569 where: short stacking energy: -524.274 Base-Backbone interact. energy: -2.896 local terms energy: -528.123603 where: bonds (distance) C4'-P energy: -100.648 bonds (distance) P-C4' energy: -94.094 flat angles C4'-P-C4' energy: -123.525 flat angles P-C4'-P energy: -71.473 tors. eta vs tors. theta energy: -138.384 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1677.251473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.251473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.583473 (E_RNA) where: Base-Base interactions energy: -1208.322 where: short stacking energy: -474.910 Base-Backbone interact. energy: -1.381 local terms energy: -472.879749 where: bonds (distance) C4'-P energy: -95.295 bonds (distance) P-C4' energy: -99.011 flat angles C4'-P-C4' energy: -108.506 flat angles P-C4'-P energy: -67.127 tors. eta vs tors. theta energy: -102.941 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: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1549.520224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.520224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.352697 (E_RNA) where: Base-Base interactions energy: -1118.008 where: short stacking energy: -492.644 Base-Backbone interact. energy: -1.052 local terms energy: -437.292437 where: bonds (distance) C4'-P energy: -83.233 bonds (distance) P-C4' energy: -88.449 flat angles C4'-P-C4' energy: -98.225 flat angles P-C4'-P energy: -51.421 tors. eta vs tors. theta energy: -115.964 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1560.562786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.562786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.206703 (E_RNA) where: Base-Base interactions energy: -1137.961 where: short stacking energy: -454.416 Base-Backbone interact. energy: -0.966 local terms energy: -434.280305 where: bonds (distance) C4'-P energy: -76.710 bonds (distance) P-C4' energy: -84.594 flat angles C4'-P-C4' energy: -94.030 flat angles P-C4'-P energy: -61.380 tors. eta vs tors. theta energy: -117.566 Dist. restrs. and SS energy: 12.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2203.366650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.366650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.294106 (E_RNA) where: Base-Base interactions energy: -1604.569 where: short stacking energy: -668.643 Base-Backbone interact. energy: -3.082 local terms energy: -601.643364 where: bonds (distance) C4'-P energy: -101.263 bonds (distance) P-C4' energy: -108.285 flat angles C4'-P-C4' energy: -137.400 flat angles P-C4'-P energy: -76.847 tors. eta vs tors. theta energy: -177.847 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2163.611870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.611870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.414469 (E_RNA) where: Base-Base interactions energy: -1553.365 where: short stacking energy: -642.373 Base-Backbone interact. energy: -2.309 local terms energy: -613.740680 where: bonds (distance) C4'-P energy: -112.733 bonds (distance) P-C4' energy: -107.029 flat angles C4'-P-C4' energy: -131.397 flat angles P-C4'-P energy: -88.538 tors. eta vs tors. theta energy: -174.044 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2115.690746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.690746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.959707 (E_RNA) where: Base-Base interactions energy: -1560.949 where: short stacking energy: -613.972 Base-Backbone interact. energy: -1.027 local terms energy: -557.984426 where: bonds (distance) C4'-P energy: -101.238 bonds (distance) P-C4' energy: -104.924 flat angles C4'-P-C4' energy: -115.602 flat angles P-C4'-P energy: -81.419 tors. eta vs tors. theta energy: -154.802 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: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2030.230982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.230982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.210602 (E_RNA) where: Base-Base interactions energy: -1453.929 where: short stacking energy: -607.788 Base-Backbone interact. energy: -0.620 local terms energy: -577.661097 where: bonds (distance) C4'-P energy: -110.620 bonds (distance) P-C4' energy: -115.555 flat angles C4'-P-C4' energy: -123.166 flat angles P-C4'-P energy: -74.644 tors. eta vs tors. theta energy: -153.676 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1969.456460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.456460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.418380 (E_RNA) where: Base-Base interactions energy: -1420.153 where: short stacking energy: -588.683 Base-Backbone interact. energy: -3.685 local terms energy: -548.580643 where: bonds (distance) C4'-P energy: -110.007 bonds (distance) P-C4' energy: -106.900 flat angles C4'-P-C4' energy: -107.127 flat angles P-C4'-P energy: -73.003 tors. eta vs tors. theta energy: -151.543 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1878.384506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.384506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.924770 (E_RNA) where: Base-Base interactions energy: -1362.055 where: short stacking energy: -540.915 Base-Backbone interact. energy: 5.537 local terms energy: -532.406657 where: bonds (distance) C4'-P energy: -103.368 bonds (distance) P-C4' energy: -93.400 flat angles C4'-P-C4' energy: -123.765 flat angles P-C4'-P energy: -75.307 tors. eta vs tors. theta energy: -136.566 Dist. restrs. and SS energy: 10.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1833.532527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.532527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.686673 (E_RNA) where: Base-Base interactions energy: -1360.212 where: short stacking energy: -570.709 Base-Backbone interact. energy: -2.719 local terms energy: -475.756275 where: bonds (distance) C4'-P energy: -74.522 bonds (distance) P-C4' energy: -85.576 flat angles C4'-P-C4' energy: -103.803 flat angles P-C4'-P energy: -62.792 tors. eta vs tors. theta energy: -149.065 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1677.721218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.721218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.577325 (E_RNA) where: Base-Base interactions energy: -1219.797 where: short stacking energy: -506.714 Base-Backbone interact. energy: -3.204 local terms energy: -460.576999 where: bonds (distance) C4'-P energy: -99.639 bonds (distance) P-C4' energy: -76.056 flat angles C4'-P-C4' energy: -112.199 flat angles P-C4'-P energy: -57.525 tors. eta vs tors. theta energy: -115.158 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1595.398725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.398725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.780394 (E_RNA) where: Base-Base interactions energy: -1149.058 where: short stacking energy: -472.286 Base-Backbone interact. energy: -1.214 local terms energy: -457.507634 where: bonds (distance) C4'-P energy: -81.647 bonds (distance) P-C4' energy: -93.155 flat angles C4'-P-C4' energy: -101.482 flat angles P-C4'-P energy: -59.748 tors. eta vs tors. theta energy: -121.476 Dist. restrs. and SS energy: 12.382 (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: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1486.991331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.991331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.826754 (E_RNA) where: Base-Base interactions energy: -1059.707 where: short stacking energy: -432.344 Base-Backbone interact. energy: 1.509 local terms energy: -438.628925 where: bonds (distance) C4'-P energy: -80.818 bonds (distance) P-C4' energy: -98.355 flat angles C4'-P-C4' energy: -98.226 flat angles P-C4'-P energy: -69.226 tors. eta vs tors. theta energy: -92.005 Dist. restrs. and SS energy: 9.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2223.048004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.048004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.265725 (E_RNA) where: Base-Base interactions energy: -1594.251 where: short stacking energy: -645.271 Base-Backbone interact. energy: -2.949 local terms energy: -630.065031 where: bonds (distance) C4'-P energy: -113.148 bonds (distance) P-C4' energy: -113.250 flat angles C4'-P-C4' energy: -135.905 flat angles P-C4'-P energy: -89.388 tors. eta vs tors. theta energy: -178.375 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2186.870066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.870066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.903659 (E_RNA) where: Base-Base interactions energy: -1592.158 where: short stacking energy: -658.932 Base-Backbone interact. energy: -2.302 local terms energy: -598.443497 where: bonds (distance) C4'-P energy: -109.411 bonds (distance) P-C4' energy: -106.508 flat angles C4'-P-C4' energy: -128.354 flat angles P-C4'-P energy: -80.148 tors. eta vs tors. theta energy: -174.023 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2123.086646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.086646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.256211 (E_RNA) where: Base-Base interactions energy: -1547.487 where: short stacking energy: -610.330 Base-Backbone interact. energy: -3.585 local terms energy: -574.183314 where: bonds (distance) C4'-P energy: -114.541 bonds (distance) P-C4' energy: -104.824 flat angles C4'-P-C4' energy: -117.808 flat angles P-C4'-P energy: -77.589 tors. eta vs tors. theta energy: -159.422 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2034.378660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.378660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.643849 (E_RNA) where: Base-Base interactions energy: -1462.063 where: short stacking energy: -590.426 Base-Backbone interact. energy: -1.019 local terms energy: -573.562064 where: bonds (distance) C4'-P energy: -98.061 bonds (distance) P-C4' energy: -116.481 flat angles C4'-P-C4' energy: -128.080 flat angles P-C4'-P energy: -74.083 tors. eta vs tors. theta energy: -156.856 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1970.907771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.907771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.253649 (E_RNA) where: Base-Base interactions energy: -1415.960 where: short stacking energy: -570.715 Base-Backbone interact. energy: -0.930 local terms energy: -556.363679 where: bonds (distance) C4'-P energy: -111.686 bonds (distance) P-C4' energy: -94.895 flat angles C4'-P-C4' energy: -117.224 flat angles P-C4'-P energy: -80.541 tors. eta vs tors. theta energy: -152.017 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: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1898.841056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.841056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.246553 (E_RNA) where: Base-Base interactions energy: -1385.447 where: short stacking energy: -572.502 Base-Backbone interact. energy: -2.675 local terms energy: -520.124792 where: bonds (distance) C4'-P energy: -101.515 bonds (distance) P-C4' energy: -94.972 flat angles C4'-P-C4' energy: -117.063 flat angles P-C4'-P energy: -53.796 tors. eta vs tors. theta energy: -152.780 Dist. restrs. and SS energy: 9.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1819.832820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.832820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.209829 (E_RNA) where: Base-Base interactions energy: -1305.909 where: short stacking energy: -539.113 Base-Backbone interact. energy: -1.452 local terms energy: -520.848724 where: bonds (distance) C4'-P energy: -93.804 bonds (distance) P-C4' energy: -93.118 flat angles C4'-P-C4' energy: -113.808 flat angles P-C4'-P energy: -77.336 tors. eta vs tors. theta energy: -142.784 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1720.387009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.387009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.550971 (E_RNA) where: Base-Base interactions energy: -1233.294 where: short stacking energy: -506.460 Base-Backbone interact. energy: 1.091 local terms energy: -493.347797 where: bonds (distance) C4'-P energy: -86.679 bonds (distance) P-C4' energy: -102.791 flat angles C4'-P-C4' energy: -98.512 flat angles P-C4'-P energy: -73.362 tors. eta vs tors. theta energy: -132.005 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: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1630.090634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.090634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.755419 (E_RNA) where: Base-Base interactions energy: -1189.385 where: short stacking energy: -485.620 Base-Backbone interact. energy: -1.870 local terms energy: -445.500923 where: bonds (distance) C4'-P energy: -78.991 bonds (distance) P-C4' energy: -86.639 flat angles C4'-P-C4' energy: -109.545 flat angles P-C4'-P energy: -58.318 tors. eta vs tors. theta energy: -112.009 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1473.301239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.301239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.549117 (E_RNA) where: Base-Base interactions energy: -1022.206 where: short stacking energy: -409.592 Base-Backbone interact. energy: 0.369 local terms energy: -462.712189 where: bonds (distance) C4'-P energy: -79.761 bonds (distance) P-C4' energy: -100.148 flat angles C4'-P-C4' energy: -110.740 flat angles P-C4'-P energy: -71.484 tors. eta vs tors. theta energy: -100.578 Dist. restrs. and SS energy: 11.248 (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: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2227.106644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.106644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.214653 (E_RNA) where: Base-Base interactions energy: -1581.283 where: short stacking energy: -653.008 Base-Backbone interact. energy: -2.917 local terms energy: -651.014533 where: bonds (distance) C4'-P energy: -120.705 bonds (distance) P-C4' energy: -122.033 flat angles C4'-P-C4' energy: -136.023 flat angles P-C4'-P energy: -97.300 tors. eta vs tors. theta energy: -174.954 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: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2161.013356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.013356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.450476 (E_RNA) where: Base-Base interactions energy: -1571.087 where: short stacking energy: -629.791 Base-Backbone interact. energy: -1.598 local terms energy: -592.766338 where: bonds (distance) C4'-P energy: -108.209 bonds (distance) P-C4' energy: -114.220 flat angles C4'-P-C4' energy: -127.262 flat angles P-C4'-P energy: -81.584 tors. eta vs tors. theta energy: -161.490 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: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2119.084129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.084129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.616291 (E_RNA) where: Base-Base interactions energy: -1537.694 where: short stacking energy: -617.406 Base-Backbone interact. energy: -2.491 local terms energy: -581.431528 where: bonds (distance) C4'-P energy: -116.233 bonds (distance) P-C4' energy: -98.933 flat angles C4'-P-C4' energy: -128.531 flat angles P-C4'-P energy: -78.766 tors. eta vs tors. theta energy: -158.969 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2033.670773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.670773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.931825 (E_RNA) where: Base-Base interactions energy: -1471.163 where: short stacking energy: -597.617 Base-Backbone interact. energy: -1.681 local terms energy: -563.087683 where: bonds (distance) C4'-P energy: -97.225 bonds (distance) P-C4' energy: -101.100 flat angles C4'-P-C4' energy: -124.853 flat angles P-C4'-P energy: -76.601 tors. eta vs tors. theta energy: -163.309 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1962.888245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.888245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.158495 (E_RNA) where: Base-Base interactions energy: -1412.289 where: short stacking energy: -585.265 Base-Backbone interact. energy: -2.425 local terms energy: -551.444404 where: bonds (distance) C4'-P energy: -105.062 bonds (distance) P-C4' energy: -99.784 flat angles C4'-P-C4' energy: -113.451 flat angles P-C4'-P energy: -69.651 tors. eta vs tors. theta energy: -163.497 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1904.794701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.794701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.334623 (E_RNA) where: Base-Base interactions energy: -1391.820 where: short stacking energy: -565.997 Base-Backbone interact. energy: 1.796 local terms energy: -524.310139 where: bonds (distance) C4'-P energy: -101.823 bonds (distance) P-C4' energy: -83.027 flat angles C4'-P-C4' energy: -118.280 flat angles P-C4'-P energy: -73.317 tors. eta vs tors. theta energy: -147.863 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1830.176331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.176331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.461314 (E_RNA) where: Base-Base interactions energy: -1326.058 where: short stacking energy: -543.570 Base-Backbone interact. energy: -1.291 local terms energy: -508.112384 where: bonds (distance) C4'-P energy: -89.482 bonds (distance) P-C4' energy: -88.208 flat angles C4'-P-C4' energy: -110.666 flat angles P-C4'-P energy: -70.545 tors. eta vs tors. theta energy: -149.210 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1698.152814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.152814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.771834 (E_RNA) where: Base-Base interactions energy: -1213.749 where: short stacking energy: -503.025 Base-Backbone interact. energy: -1.526 local terms energy: -486.497349 where: bonds (distance) C4'-P energy: -83.368 bonds (distance) P-C4' energy: -98.228 flat angles C4'-P-C4' energy: -109.831 flat angles P-C4'-P energy: -68.156 tors. eta vs tors. theta energy: -126.915 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: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1584.669154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.669154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.032285 (E_RNA) where: Base-Base interactions energy: -1132.090 where: short stacking energy: -490.584 Base-Backbone interact. energy: -0.334 local terms energy: -464.608897 where: bonds (distance) C4'-P energy: -90.335 bonds (distance) P-C4' energy: -81.715 flat angles C4'-P-C4' energy: -117.467 flat angles P-C4'-P energy: -55.284 tors. eta vs tors. theta energy: -119.807 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1495.253635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.253635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.163676 (E_RNA) where: Base-Base interactions energy: -1067.256 where: short stacking energy: -406.918 Base-Backbone interact. energy: -0.766 local terms energy: -431.141524 where: bonds (distance) C4'-P energy: -78.788 bonds (distance) P-C4' energy: -99.543 flat angles C4'-P-C4' energy: -92.158 flat angles P-C4'-P energy: -63.503 tors. eta vs tors. theta energy: -97.148 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: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2231.191838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.191838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.735377 (E_RNA) where: Base-Base interactions energy: -1608.277 where: short stacking energy: -666.978 Base-Backbone interact. energy: -3.553 local terms energy: -624.905567 where: bonds (distance) C4'-P energy: -113.446 bonds (distance) P-C4' energy: -103.904 flat angles C4'-P-C4' energy: -133.388 flat angles P-C4'-P energy: -96.611 tors. eta vs tors. theta energy: -177.556 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2198.505848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.505848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.969559 (E_RNA) where: Base-Base interactions energy: -1615.937 where: short stacking energy: -658.570 Base-Backbone interact. energy: 2.401 local terms energy: -590.433861 where: bonds (distance) C4'-P energy: -103.871 bonds (distance) P-C4' energy: -99.966 flat angles C4'-P-C4' energy: -124.398 flat angles P-C4'-P energy: -83.640 tors. eta vs tors. theta energy: -178.559 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: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2078.897230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.897230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.227028 (E_RNA) where: Base-Base interactions energy: -1501.986 where: short stacking energy: -602.836 Base-Backbone interact. energy: -0.838 local terms energy: -577.402885 where: bonds (distance) C4'-P energy: -113.759 bonds (distance) P-C4' energy: -111.873 flat angles C4'-P-C4' energy: -124.269 flat angles P-C4'-P energy: -73.138 tors. eta vs tors. theta energy: -154.364 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2036.224128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.224128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.281914 (E_RNA) where: Base-Base interactions energy: -1449.521 where: short stacking energy: -596.569 Base-Backbone interact. energy: 1.695 local terms energy: -590.455919 where: bonds (distance) C4'-P energy: -108.459 bonds (distance) P-C4' energy: -106.016 flat angles C4'-P-C4' energy: -123.594 flat angles P-C4'-P energy: -83.549 tors. eta vs tors. theta energy: -168.838 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: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1990.027035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.027035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.742743 (E_RNA) where: Base-Base interactions energy: -1433.933 where: short stacking energy: -599.813 Base-Backbone interact. energy: 1.021 local terms energy: -559.830753 where: bonds (distance) C4'-P energy: -98.558 bonds (distance) P-C4' energy: -100.292 flat angles C4'-P-C4' energy: -125.947 flat angles P-C4'-P energy: -70.841 tors. eta vs tors. theta energy: -164.194 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1872.498016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.498016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.879213 (E_RNA) where: Base-Base interactions energy: -1381.269 where: short stacking energy: -570.365 Base-Backbone interact. energy: 1.730 local terms energy: -506.339921 where: bonds (distance) C4'-P energy: -100.926 bonds (distance) P-C4' energy: -82.656 flat angles C4'-P-C4' energy: -113.909 flat angles P-C4'-P energy: -63.487 tors. eta vs tors. theta energy: -145.363 Dist. restrs. and SS energy: 13.381 (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: 355 Temperature: 1.200000 Total energy: -1844.191201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.191201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.244402 (E_RNA) where: Base-Base interactions energy: -1333.712 where: short stacking energy: -537.902 Base-Backbone interact. energy: -1.178 local terms energy: -521.353715 where: bonds (distance) C4'-P energy: -102.110 bonds (distance) P-C4' energy: -98.369 flat angles C4'-P-C4' energy: -112.691 flat angles P-C4'-P energy: -79.854 tors. eta vs tors. theta energy: -128.329 Dist. restrs. and SS energy: 12.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1681.942428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.942428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.455292 (E_RNA) where: Base-Base interactions energy: -1212.459 where: short stacking energy: -511.364 Base-Backbone interact. energy: -0.997 local terms energy: -480.999235 where: bonds (distance) C4'-P energy: -81.810 bonds (distance) P-C4' energy: -102.526 flat angles C4'-P-C4' energy: -118.588 flat angles P-C4'-P energy: -52.595 tors. eta vs tors. theta energy: -125.480 Dist. restrs. and SS energy: 12.513 (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: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1635.558770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.558770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.107806 (E_RNA) where: Base-Base interactions energy: -1191.896 where: short stacking energy: -482.629 Base-Backbone interact. energy: 2.531 local terms energy: -453.743718 where: bonds (distance) C4'-P energy: -93.388 bonds (distance) P-C4' energy: -94.040 flat angles C4'-P-C4' energy: -93.087 flat angles P-C4'-P energy: -58.685 tors. eta vs tors. theta energy: -114.545 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1517.090397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.090397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.664503 (E_RNA) where: Base-Base interactions energy: -1097.980 where: short stacking energy: -442.465 Base-Backbone interact. energy: 4.326 local terms energy: -429.010510 where: bonds (distance) C4'-P energy: -76.435 bonds (distance) P-C4' energy: -90.421 flat angles C4'-P-C4' energy: -93.053 flat angles P-C4'-P energy: -63.782 tors. eta vs tors. theta energy: -105.321 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2235.255042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.255042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.328244 (E_RNA) where: Base-Base interactions energy: -1624.641 where: short stacking energy: -668.948 Base-Backbone interact. energy: -3.097 local terms energy: -611.591013 where: bonds (distance) C4'-P energy: -111.607 bonds (distance) P-C4' energy: -107.531 flat angles C4'-P-C4' energy: -129.221 flat angles P-C4'-P energy: -90.796 tors. eta vs tors. theta energy: -172.437 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2180.379302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.379302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.094862 (E_RNA) where: Base-Base interactions energy: -1598.321 where: short stacking energy: -642.227 Base-Backbone interact. energy: -1.841 local terms energy: -588.932836 where: bonds (distance) C4'-P energy: -112.815 bonds (distance) P-C4' energy: -116.016 flat angles C4'-P-C4' energy: -111.968 flat angles P-C4'-P energy: -76.238 tors. eta vs tors. theta energy: -171.896 Dist. restrs. and SS energy: 8.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2091.838588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.838588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.497494 (E_RNA) where: Base-Base interactions energy: -1525.291 where: short stacking energy: -603.561 Base-Backbone interact. energy: -2.872 local terms energy: -566.333889 where: bonds (distance) C4'-P energy: -95.382 bonds (distance) P-C4' energy: -118.178 flat angles C4'-P-C4' energy: -115.123 flat angles P-C4'-P energy: -78.611 tors. eta vs tors. theta energy: -159.041 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2025.842119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.842119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.222071 (E_RNA) where: Base-Base interactions energy: -1463.860 where: short stacking energy: -629.119 Base-Backbone interact. energy: -2.364 local terms energy: -561.998115 where: bonds (distance) C4'-P energy: -93.548 bonds (distance) P-C4' energy: -108.676 flat angles C4'-P-C4' energy: -120.445 flat angles P-C4'-P energy: -72.700 tors. eta vs tors. theta energy: -166.629 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1979.412768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.412768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.611370 (E_RNA) where: Base-Base interactions energy: -1444.643 where: short stacking energy: -618.162 Base-Backbone interact. energy: -0.950 local terms energy: -537.019100 where: bonds (distance) C4'-P energy: -99.936 bonds (distance) P-C4' energy: -94.837 flat angles C4'-P-C4' energy: -110.756 flat angles P-C4'-P energy: -68.662 tors. eta vs tors. theta energy: -162.828 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1868.994452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.994452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.456379 (E_RNA) where: Base-Base interactions energy: -1357.764 where: short stacking energy: -560.418 Base-Backbone interact. energy: -3.025 local terms energy: -517.667633 where: bonds (distance) C4'-P energy: -88.850 bonds (distance) P-C4' energy: -94.501 flat angles C4'-P-C4' energy: -118.172 flat angles P-C4'-P energy: -68.242 tors. eta vs tors. theta energy: -147.902 Dist. restrs. and SS energy: 9.462 (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: 356 Temperature: 1.200000 Total energy: -1852.084436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.084436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.498573 (E_RNA) where: Base-Base interactions energy: -1337.642 where: short stacking energy: -540.806 Base-Backbone interact. energy: -0.864 local terms energy: -515.992627 where: bonds (distance) C4'-P energy: -88.760 bonds (distance) P-C4' energy: -92.792 flat angles C4'-P-C4' energy: -113.040 flat angles P-C4'-P energy: -77.530 tors. eta vs tors. theta energy: -143.871 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1703.707097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.707097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.067143 (E_RNA) where: Base-Base interactions energy: -1232.653 where: short stacking energy: -501.804 Base-Backbone interact. energy: 3.510 local terms energy: -480.924704 where: bonds (distance) C4'-P energy: -77.431 bonds (distance) P-C4' energy: -101.117 flat angles C4'-P-C4' energy: -110.816 flat angles P-C4'-P energy: -69.651 tors. eta vs tors. theta energy: -121.910 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1616.421337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.421337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.507438 (E_RNA) where: Base-Base interactions energy: -1183.039 where: short stacking energy: -466.780 Base-Backbone interact. energy: -1.927 local terms energy: -442.540971 where: bonds (distance) C4'-P energy: -77.808 bonds (distance) P-C4' energy: -82.442 flat angles C4'-P-C4' energy: -113.221 flat angles P-C4'-P energy: -75.400 tors. eta vs tors. theta energy: -93.669 Dist. restrs. and SS energy: 11.086 (S_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: 356 Temperature: 1.350000 Total energy: -1482.201635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.201635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.915220 (E_RNA) where: Base-Base interactions energy: -1047.949 where: short stacking energy: -427.854 Base-Backbone interact. energy: -0.263 local terms energy: -440.702855 where: bonds (distance) C4'-P energy: -97.960 bonds (distance) P-C4' energy: -88.673 flat angles C4'-P-C4' energy: -84.494 flat angles P-C4'-P energy: -72.104 tors. eta vs tors. theta energy: -97.472 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: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2250.650327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.650327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.339625 (E_RNA) where: Base-Base interactions energy: -1618.479 where: short stacking energy: -670.873 Base-Backbone interact. energy: -3.129 local terms energy: -633.731631 where: bonds (distance) C4'-P energy: -118.004 bonds (distance) P-C4' energy: -107.763 flat angles C4'-P-C4' energy: -129.786 flat angles P-C4'-P energy: -96.141 tors. eta vs tors. theta energy: -182.038 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2177.207074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.207074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.115346 (E_RNA) where: Base-Base interactions energy: -1599.859 where: short stacking energy: -643.624 Base-Backbone interact. energy: -1.526 local terms energy: -581.730388 where: bonds (distance) C4'-P energy: -100.172 bonds (distance) P-C4' energy: -108.785 flat angles C4'-P-C4' energy: -128.857 flat angles P-C4'-P energy: -80.246 tors. eta vs tors. theta energy: -163.671 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: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2106.149779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.149779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.669310 (E_RNA) where: Base-Base interactions energy: -1536.127 where: short stacking energy: -621.238 Base-Backbone interact. energy: -1.442 local terms energy: -571.100262 where: bonds (distance) C4'-P energy: -103.937 bonds (distance) P-C4' energy: -98.061 flat angles C4'-P-C4' energy: -133.447 flat angles P-C4'-P energy: -76.624 tors. eta vs tors. theta energy: -159.031 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1986.515321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.515321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.593150 (E_RNA) where: Base-Base interactions energy: -1434.636 where: short stacking energy: -584.564 Base-Backbone interact. energy: -3.285 local terms energy: -550.671823 where: bonds (distance) C4'-P energy: -101.120 bonds (distance) P-C4' energy: -100.812 flat angles C4'-P-C4' energy: -115.986 flat angles P-C4'-P energy: -75.640 tors. eta vs tors. theta energy: -157.114 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1972.208361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.208361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.394431 (E_RNA) where: Base-Base interactions energy: -1420.726 where: short stacking energy: -585.287 Base-Backbone interact. energy: -2.623 local terms energy: -553.044997 where: bonds (distance) C4'-P energy: -92.827 bonds (distance) P-C4' energy: -100.643 flat angles C4'-P-C4' energy: -123.799 flat angles P-C4'-P energy: -75.880 tors. eta vs tors. theta energy: -159.895 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: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1894.831947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.831947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.481106 (E_RNA) where: Base-Base interactions energy: -1352.779 where: short stacking energy: -555.730 Base-Backbone interact. energy: 0.473 local terms energy: -544.175187 where: bonds (distance) C4'-P energy: -105.999 bonds (distance) P-C4' energy: -97.208 flat angles C4'-P-C4' energy: -126.675 flat angles P-C4'-P energy: -64.793 tors. eta vs tors. theta energy: -149.499 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1809.610693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.610693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.026952 (E_RNA) where: Base-Base interactions energy: -1338.541 where: short stacking energy: -530.954 Base-Backbone interact. energy: -0.890 local terms energy: -487.595323 where: bonds (distance) C4'-P energy: -92.506 bonds (distance) P-C4' energy: -81.436 flat angles C4'-P-C4' energy: -100.597 flat angles P-C4'-P energy: -73.525 tors. eta vs tors. theta energy: -139.531 Dist. restrs. and SS energy: 17.416 (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: 357 Temperature: 1.250000 Total energy: -1695.755166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.755166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.346447 (E_RNA) where: Base-Base interactions energy: -1198.364 where: short stacking energy: -495.275 Base-Backbone interact. energy: 2.653 local terms energy: -507.635020 where: bonds (distance) C4'-P energy: -104.672 bonds (distance) P-C4' energy: -106.091 flat angles C4'-P-C4' energy: -103.358 flat angles P-C4'-P energy: -77.250 tors. eta vs tors. theta energy: -116.264 Dist. restrs. and SS energy: 7.591 (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: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1610.203561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.203561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.279353 (E_RNA) where: Base-Base interactions energy: -1147.673 where: short stacking energy: -495.190 Base-Backbone interact. energy: 3.647 local terms energy: -473.253336 where: bonds (distance) C4'-P energy: -93.180 bonds (distance) P-C4' energy: -79.062 flat angles C4'-P-C4' energy: -114.046 flat angles P-C4'-P energy: -64.849 tors. eta vs tors. theta energy: -122.116 Dist. restrs. and SS energy: 7.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1496.849626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.849626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.816946 (E_RNA) where: Base-Base interactions energy: -1062.851 where: short stacking energy: -462.522 Base-Backbone interact. energy: -2.007 local terms energy: -441.958148 where: bonds (distance) C4'-P energy: -70.404 bonds (distance) P-C4' energy: -80.627 flat angles C4'-P-C4' energy: -93.101 flat angles P-C4'-P energy: -76.406 tors. eta vs tors. theta energy: -121.419 Dist. restrs. and SS energy: 9.967 (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: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2212.750591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.750591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.372881 (E_RNA) where: Base-Base interactions energy: -1575.203 where: short stacking energy: -655.813 Base-Backbone interact. energy: -3.981 local terms energy: -639.188520 where: bonds (distance) C4'-P energy: -118.708 bonds (distance) P-C4' energy: -114.888 flat angles C4'-P-C4' energy: -133.022 flat angles P-C4'-P energy: -97.144 tors. eta vs tors. theta energy: -175.426 Dist. restrs. and SS energy: 5.622 (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: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2191.622449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.622449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.702026 (E_RNA) where: Base-Base interactions energy: -1592.449 where: short stacking energy: -661.595 Base-Backbone interact. energy: -2.248 local terms energy: -602.004922 where: bonds (distance) C4'-P energy: -101.189 bonds (distance) P-C4' energy: -101.963 flat angles C4'-P-C4' energy: -129.906 flat angles P-C4'-P energy: -90.898 tors. eta vs tors. theta energy: -178.049 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: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2119.085903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.085903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.887329 (E_RNA) where: Base-Base interactions energy: -1549.959 where: short stacking energy: -628.795 Base-Backbone interact. energy: -1.183 local terms energy: -570.745603 where: bonds (distance) C4'-P energy: -101.154 bonds (distance) P-C4' energy: -106.849 flat angles C4'-P-C4' energy: -121.475 flat angles P-C4'-P energy: -74.178 tors. eta vs tors. theta energy: -167.090 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2038.815049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.815049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.301364 (E_RNA) where: Base-Base interactions energy: -1458.875 where: short stacking energy: -583.073 Base-Backbone interact. energy: -1.796 local terms energy: -579.629943 where: bonds (distance) C4'-P energy: -117.178 bonds (distance) P-C4' energy: -103.584 flat angles C4'-P-C4' energy: -113.587 flat angles P-C4'-P energy: -82.541 tors. eta vs tors. theta energy: -162.740 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -2031.212393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.212393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.431273 (E_RNA) where: Base-Base interactions energy: -1483.919 where: short stacking energy: -629.146 Base-Backbone interact. energy: -0.984 local terms energy: -547.528244 where: bonds (distance) C4'-P energy: -94.289 bonds (distance) P-C4' energy: -92.979 flat angles C4'-P-C4' energy: -118.706 flat angles P-C4'-P energy: -78.547 tors. eta vs tors. theta energy: -163.007 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: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1874.498147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.498147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.050219 (E_RNA) where: Base-Base interactions energy: -1359.916 where: short stacking energy: -542.503 Base-Backbone interact. energy: -1.109 local terms energy: -515.025373 where: bonds (distance) C4'-P energy: -84.920 bonds (distance) P-C4' energy: -98.569 flat angles C4'-P-C4' energy: -113.616 flat angles P-C4'-P energy: -78.538 tors. eta vs tors. theta energy: -139.383 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1756.442471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.442471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.703852 (E_RNA) where: Base-Base interactions energy: -1304.992 where: short stacking energy: -532.800 Base-Backbone interact. energy: 3.085 local terms energy: -466.796470 where: bonds (distance) C4'-P energy: -76.963 bonds (distance) P-C4' energy: -92.304 flat angles C4'-P-C4' energy: -94.842 flat angles P-C4'-P energy: -61.018 tors. eta vs tors. theta energy: -141.669 Dist. restrs. and SS energy: 12.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1667.598930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.598930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.459480 (E_RNA) where: Base-Base interactions energy: -1216.793 where: short stacking energy: -492.988 Base-Backbone interact. energy: -2.371 local terms energy: -453.295004 where: bonds (distance) C4'-P energy: -65.611 bonds (distance) P-C4' energy: -103.094 flat angles C4'-P-C4' energy: -105.630 flat angles P-C4'-P energy: -60.937 tors. eta vs tors. theta energy: -118.022 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1613.550469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.550469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.191227 (E_RNA) where: Base-Base interactions energy: -1157.704 where: short stacking energy: -481.768 Base-Backbone interact. energy: -2.475 local terms energy: -458.012457 where: bonds (distance) C4'-P energy: -84.195 bonds (distance) P-C4' energy: -101.336 flat angles C4'-P-C4' energy: -106.696 flat angles P-C4'-P energy: -59.808 tors. eta vs tors. theta energy: -105.978 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1497.469732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.469732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.036399 (E_RNA) where: Base-Base interactions energy: -1094.539 where: short stacking energy: -455.937 Base-Backbone interact. energy: -1.855 local terms energy: -407.642533 where: bonds (distance) C4'-P energy: -97.392 bonds (distance) P-C4' energy: -70.174 flat angles C4'-P-C4' energy: -79.115 flat angles P-C4'-P energy: -62.970 tors. eta vs tors. theta energy: -97.991 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: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2210.498044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.498044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.988537 (E_RNA) where: Base-Base interactions energy: -1583.932 where: short stacking energy: -665.932 Base-Backbone interact. energy: 0.537 local terms energy: -635.594001 where: bonds (distance) C4'-P energy: -111.244 bonds (distance) P-C4' energy: -122.923 flat angles C4'-P-C4' energy: -127.458 flat angles P-C4'-P energy: -99.015 tors. eta vs tors. theta energy: -174.954 Dist. restrs. and SS energy: 8.490 (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: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2211.208286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.208286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.212258 (E_RNA) where: Base-Base interactions energy: -1614.615 where: short stacking energy: -666.385 Base-Backbone interact. energy: -0.974 local terms energy: -601.623219 where: bonds (distance) C4'-P energy: -98.458 bonds (distance) P-C4' energy: -108.559 flat angles C4'-P-C4' energy: -129.855 flat angles P-C4'-P energy: -89.181 tors. eta vs tors. theta energy: -175.570 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2096.284315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.284315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.241384 (E_RNA) where: Base-Base interactions energy: -1552.634 where: short stacking energy: -616.893 Base-Backbone interact. energy: -2.371 local terms energy: -543.236345 where: bonds (distance) C4'-P energy: -89.320 bonds (distance) P-C4' energy: -111.131 flat angles C4'-P-C4' energy: -116.580 flat angles P-C4'-P energy: -77.158 tors. eta vs tors. theta energy: -149.048 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2055.336995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.336995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.709536 (E_RNA) where: Base-Base interactions energy: -1472.036 where: short stacking energy: -599.234 Base-Backbone interact. energy: -2.770 local terms energy: -583.903945 where: bonds (distance) C4'-P energy: -102.181 bonds (distance) P-C4' energy: -106.025 flat angles C4'-P-C4' energy: -127.004 flat angles P-C4'-P energy: -86.307 tors. eta vs tors. theta energy: -162.387 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: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1951.318967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.318967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.969509 (E_RNA) where: Base-Base interactions energy: -1416.019 where: short stacking energy: -605.879 Base-Backbone interact. energy: -1.868 local terms energy: -538.083407 where: bonds (distance) C4'-P energy: -96.132 bonds (distance) P-C4' energy: -77.298 flat angles C4'-P-C4' energy: -130.090 flat angles P-C4'-P energy: -80.021 tors. eta vs tors. theta energy: -154.542 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1805.657470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.657470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.612304 (E_RNA) where: Base-Base interactions energy: -1323.612 where: short stacking energy: -551.392 Base-Backbone interact. energy: -1.359 local terms energy: -491.641039 where: bonds (distance) C4'-P energy: -86.368 bonds (distance) P-C4' energy: -79.326 flat angles C4'-P-C4' energy: -118.827 flat angles P-C4'-P energy: -73.773 tors. eta vs tors. theta energy: -133.347 Dist. restrs. and SS energy: 10.955 (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: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1863.630025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.630025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.283928 (E_RNA) where: Base-Base interactions energy: -1383.728 where: short stacking energy: -576.006 Base-Backbone interact. energy: 0.133 local terms energy: -482.689126 where: bonds (distance) C4'-P energy: -81.439 bonds (distance) P-C4' energy: -80.439 flat angles C4'-P-C4' energy: -105.893 flat angles P-C4'-P energy: -65.412 tors. eta vs tors. theta energy: -149.506 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1681.008542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.008542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.390764 (E_RNA) where: Base-Base interactions energy: -1216.575 where: short stacking energy: -510.119 Base-Backbone interact. energy: -2.265 local terms energy: -469.550585 where: bonds (distance) C4'-P energy: -72.306 bonds (distance) P-C4' energy: -95.395 flat angles C4'-P-C4' energy: -106.644 flat angles P-C4'-P energy: -71.531 tors. eta vs tors. theta energy: -123.675 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1627.100274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.100274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.975164 (E_RNA) where: Base-Base interactions energy: -1166.776 where: short stacking energy: -475.062 Base-Backbone interact. energy: -1.452 local terms energy: -465.747111 where: bonds (distance) C4'-P energy: -90.410 bonds (distance) P-C4' energy: -86.391 flat angles C4'-P-C4' energy: -99.900 flat angles P-C4'-P energy: -70.479 tors. eta vs tors. theta energy: -118.567 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1503.757001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.757001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.590675 (E_RNA) where: Base-Base interactions energy: -1079.746 where: short stacking energy: -433.963 Base-Backbone interact. energy: 3.568 local terms energy: -435.412393 where: bonds (distance) C4'-P energy: -80.943 bonds (distance) P-C4' energy: -92.232 flat angles C4'-P-C4' energy: -90.003 flat angles P-C4'-P energy: -60.869 tors. eta vs tors. theta energy: -111.366 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2233.680654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.680654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.976845 (E_RNA) where: Base-Base interactions energy: -1632.080 where: short stacking energy: -673.301 Base-Backbone interact. energy: -0.982 local terms energy: -607.914570 where: bonds (distance) C4'-P energy: -97.852 bonds (distance) P-C4' energy: -113.152 flat angles C4'-P-C4' energy: -129.951 flat angles P-C4'-P energy: -90.143 tors. eta vs tors. theta energy: -176.817 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2159.496451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.496451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.080302 (E_RNA) where: Base-Base interactions energy: -1569.083 where: short stacking energy: -640.360 Base-Backbone interact. energy: -1.714 local terms energy: -594.283308 where: bonds (distance) C4'-P energy: -110.562 bonds (distance) P-C4' energy: -97.199 flat angles C4'-P-C4' energy: -126.529 flat angles P-C4'-P energy: -90.121 tors. eta vs tors. theta energy: -169.872 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2075.374712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.374712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.773556 (E_RNA) where: Base-Base interactions energy: -1509.271 where: short stacking energy: -644.386 Base-Backbone interact. energy: -0.035 local terms energy: -568.467340 where: bonds (distance) C4'-P energy: -94.438 bonds (distance) P-C4' energy: -95.448 flat angles C4'-P-C4' energy: -119.754 flat angles P-C4'-P energy: -88.587 tors. eta vs tors. theta energy: -170.241 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2042.443082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.443082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.530281 (E_RNA) where: Base-Base interactions energy: -1471.391 where: short stacking energy: -615.213 Base-Backbone interact. energy: -1.493 local terms energy: -573.645766 where: bonds (distance) C4'-P energy: -108.774 bonds (distance) P-C4' energy: -94.905 flat angles C4'-P-C4' energy: -119.160 flat angles P-C4'-P energy: -81.649 tors. eta vs tors. theta energy: -169.158 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1961.941534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.941534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.368621 (E_RNA) where: Base-Base interactions energy: -1400.399 where: short stacking energy: -578.638 Base-Backbone interact. energy: -1.253 local terms energy: -562.716179 where: bonds (distance) C4'-P energy: -108.540 bonds (distance) P-C4' energy: -108.580 flat angles C4'-P-C4' energy: -118.476 flat angles P-C4'-P energy: -73.071 tors. eta vs tors. theta energy: -154.049 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1824.065551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.065551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.334651 (E_RNA) where: Base-Base interactions energy: -1319.487 where: short stacking energy: -557.306 Base-Backbone interact. energy: -0.189 local terms energy: -512.658972 where: bonds (distance) C4'-P energy: -90.062 bonds (distance) P-C4' energy: -85.399 flat angles C4'-P-C4' energy: -120.372 flat angles P-C4'-P energy: -72.843 tors. eta vs tors. theta energy: -143.982 Dist. restrs. and SS energy: 8.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1846.085360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.085360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.204883 (E_RNA) where: Base-Base interactions energy: -1342.371 where: short stacking energy: -562.420 Base-Backbone interact. energy: -2.838 local terms energy: -502.995496 where: bonds (distance) C4'-P energy: -90.610 bonds (distance) P-C4' energy: -89.125 flat angles C4'-P-C4' energy: -111.112 flat angles P-C4'-P energy: -67.027 tors. eta vs tors. theta energy: -145.122 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: 360 Temperature: 1.250000 Total energy: -1726.182567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.182567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.899470 (E_RNA) where: Base-Base interactions energy: -1244.841 where: short stacking energy: -522.992 Base-Backbone interact. energy: -0.076 local terms energy: -487.982286 where: bonds (distance) C4'-P energy: -95.262 bonds (distance) P-C4' energy: -91.728 flat angles C4'-P-C4' energy: -117.010 flat angles P-C4'-P energy: -51.931 tors. eta vs tors. theta energy: -132.052 Dist. restrs. and SS energy: 6.717 (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: 360 Temperature: 1.300000 Total energy: -1527.169840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.169840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.532252 (E_RNA) where: Base-Base interactions energy: -1077.222 where: short stacking energy: -458.526 Base-Backbone interact. energy: -2.163 local terms energy: -463.146882 where: bonds (distance) C4'-P energy: -85.464 bonds (distance) P-C4' energy: -88.597 flat angles C4'-P-C4' energy: -100.697 flat angles P-C4'-P energy: -73.332 tors. eta vs tors. theta energy: -115.056 Dist. restrs. and SS energy: 15.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1497.184430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.184430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.051536 (E_RNA) where: Base-Base interactions energy: -1076.268 where: short stacking energy: -451.973 Base-Backbone interact. energy: -0.057 local terms energy: -429.726608 where: bonds (distance) C4'-P energy: -94.302 bonds (distance) P-C4' energy: -96.098 flat angles C4'-P-C4' energy: -85.593 flat angles P-C4'-P energy: -50.881 tors. eta vs tors. theta energy: -102.853 Dist. restrs. and SS energy: 8.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2245.406162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.406162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.675353 (E_RNA) where: Base-Base interactions energy: -1622.927 where: short stacking energy: -649.970 Base-Backbone interact. energy: 1.335 local terms energy: -629.083188 where: bonds (distance) C4'-P energy: -120.997 bonds (distance) P-C4' energy: -102.099 flat angles C4'-P-C4' energy: -126.408 flat angles P-C4'-P energy: -99.171 tors. eta vs tors. theta energy: -180.409 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2183.325212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.325212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.095727 (E_RNA) where: Base-Base interactions energy: -1583.843 where: short stacking energy: -647.562 Base-Backbone interact. energy: -2.061 local terms energy: -603.190995 where: bonds (distance) C4'-P energy: -106.488 bonds (distance) P-C4' energy: -100.883 flat angles C4'-P-C4' energy: -131.261 flat angles P-C4'-P energy: -90.233 tors. eta vs tors. theta energy: -174.326 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2067.810709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.810709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.389929 (E_RNA) where: Base-Base interactions energy: -1501.454 where: short stacking energy: -621.708 Base-Backbone interact. energy: -0.926 local terms energy: -567.009955 where: bonds (distance) C4'-P energy: -101.854 bonds (distance) P-C4' energy: -95.062 flat angles C4'-P-C4' energy: -120.605 flat angles P-C4'-P energy: -87.381 tors. eta vs tors. theta energy: -162.107 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2029.301292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.301292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.751333 (E_RNA) where: Base-Base interactions energy: -1472.402 where: short stacking energy: -614.237 Base-Backbone interact. energy: -2.679 local terms energy: -558.670744 where: bonds (distance) C4'-P energy: -108.293 bonds (distance) P-C4' energy: -95.794 flat angles C4'-P-C4' energy: -111.016 flat angles P-C4'-P energy: -76.823 tors. eta vs tors. theta energy: -166.744 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1992.889552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.889552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.238451 (E_RNA) where: Base-Base interactions energy: -1446.208 where: short stacking energy: -592.950 Base-Backbone interact. energy: -2.297 local terms energy: -546.733538 where: bonds (distance) C4'-P energy: -102.700 bonds (distance) P-C4' energy: -96.612 flat angles C4'-P-C4' energy: -116.744 flat angles P-C4'-P energy: -75.494 tors. eta vs tors. theta energy: -155.184 Dist. restrs. and SS energy: 2.349 (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: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1889.333193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.333193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.856838 (E_RNA) where: Base-Base interactions energy: -1334.411 where: short stacking energy: -544.756 Base-Backbone interact. energy: -2.896 local terms energy: -555.550146 where: bonds (distance) C4'-P energy: -99.575 bonds (distance) P-C4' energy: -111.591 flat angles C4'-P-C4' energy: -109.862 flat angles P-C4'-P energy: -77.573 tors. eta vs tors. theta energy: -156.949 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1727.140303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.140303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.278863 (E_RNA) where: Base-Base interactions energy: -1249.553 where: short stacking energy: -521.638 Base-Backbone interact. energy: -2.650 local terms energy: -485.075685 where: bonds (distance) C4'-P energy: -82.183 bonds (distance) P-C4' energy: -104.100 flat angles C4'-P-C4' energy: -111.657 flat angles P-C4'-P energy: -55.790 tors. eta vs tors. theta energy: -131.346 Dist. restrs. and SS energy: 10.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1712.690739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.690739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.061660 (E_RNA) where: Base-Base interactions energy: -1235.791 where: short stacking energy: -506.289 Base-Backbone interact. energy: -1.836 local terms energy: -481.434526 where: bonds (distance) C4'-P energy: -101.400 bonds (distance) P-C4' energy: -87.647 flat angles C4'-P-C4' energy: -105.444 flat angles P-C4'-P energy: -61.161 tors. eta vs tors. theta energy: -125.783 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1518.905371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.905371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.415457 (E_RNA) where: Base-Base interactions energy: -1081.440 where: short stacking energy: -461.250 Base-Backbone interact. energy: 1.327 local terms energy: -442.302741 where: bonds (distance) C4'-P energy: -76.708 bonds (distance) P-C4' energy: -90.207 flat angles C4'-P-C4' energy: -105.240 flat angles P-C4'-P energy: -63.588 tors. eta vs tors. theta energy: -106.560 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: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1472.763515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.763515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.080436 (E_RNA) where: Base-Base interactions energy: -1041.761 where: short stacking energy: -425.018 Base-Backbone interact. energy: 8.523 local terms energy: -447.842851 where: bonds (distance) C4'-P energy: -83.805 bonds (distance) P-C4' energy: -91.799 flat angles C4'-P-C4' energy: -93.387 flat angles P-C4'-P energy: -79.571 tors. eta vs tors. theta energy: -99.281 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: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2233.000680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.000680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.947728 (E_RNA) where: Base-Base interactions energy: -1614.082 where: short stacking energy: -656.150 Base-Backbone interact. energy: -3.071 local terms energy: -619.794439 where: bonds (distance) C4'-P energy: -112.781 bonds (distance) P-C4' energy: -114.544 flat angles C4'-P-C4' energy: -127.480 flat angles P-C4'-P energy: -87.428 tors. eta vs tors. theta energy: -177.563 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: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2175.268708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.268708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.116631 (E_RNA) where: Base-Base interactions energy: -1564.596 where: short stacking energy: -622.448 Base-Backbone interact. energy: -0.631 local terms energy: -616.890011 where: bonds (distance) C4'-P energy: -107.913 bonds (distance) P-C4' energy: -119.532 flat angles C4'-P-C4' energy: -132.053 flat angles P-C4'-P energy: -85.154 tors. eta vs tors. theta energy: -172.238 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2084.295790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.295790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.715238 (E_RNA) where: Base-Base interactions energy: -1498.752 where: short stacking energy: -624.134 Base-Backbone interact. energy: -1.280 local terms energy: -586.683203 where: bonds (distance) C4'-P energy: -100.753 bonds (distance) P-C4' energy: -102.301 flat angles C4'-P-C4' energy: -140.538 flat angles P-C4'-P energy: -89.508 tors. eta vs tors. theta energy: -153.583 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2025.824910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.824910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.892935 (E_RNA) where: Base-Base interactions energy: -1469.379 where: short stacking energy: -606.412 Base-Backbone interact. energy: 2.042 local terms energy: -560.555643 where: bonds (distance) C4'-P energy: -111.235 bonds (distance) P-C4' energy: -91.437 flat angles C4'-P-C4' energy: -123.719 flat angles P-C4'-P energy: -75.256 tors. eta vs tors. theta energy: -158.909 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1979.201178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.201178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.526511 (E_RNA) where: Base-Base interactions energy: -1422.055 where: short stacking energy: -600.772 Base-Backbone interact. energy: -1.549 local terms energy: -557.923044 where: bonds (distance) C4'-P energy: -104.074 bonds (distance) P-C4' energy: -96.609 flat angles C4'-P-C4' energy: -119.004 flat angles P-C4'-P energy: -79.153 tors. eta vs tors. theta energy: -159.083 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: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1890.961627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.961627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.790908 (E_RNA) where: Base-Base interactions energy: -1374.464 where: short stacking energy: -560.998 Base-Backbone interact. energy: -2.112 local terms energy: -516.215661 where: bonds (distance) C4'-P energy: -91.765 bonds (distance) P-C4' energy: -99.137 flat angles C4'-P-C4' energy: -113.202 flat angles P-C4'-P energy: -73.400 tors. eta vs tors. theta energy: -138.712 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1732.483348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.483348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.866255 (E_RNA) where: Base-Base interactions energy: -1239.256 where: short stacking energy: -514.033 Base-Backbone interact. energy: 0.494 local terms energy: -498.104611 where: bonds (distance) C4'-P energy: -105.949 bonds (distance) P-C4' energy: -96.925 flat angles C4'-P-C4' energy: -109.923 flat angles P-C4'-P energy: -62.545 tors. eta vs tors. theta energy: -122.763 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1653.031150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.031150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.208261 (E_RNA) where: Base-Base interactions energy: -1165.247 where: short stacking energy: -479.445 Base-Backbone interact. energy: -2.850 local terms energy: -495.111935 where: bonds (distance) C4'-P energy: -104.121 bonds (distance) P-C4' energy: -99.591 flat angles C4'-P-C4' energy: -116.008 flat angles P-C4'-P energy: -60.262 tors. eta vs tors. theta energy: -115.130 Dist. restrs. and SS energy: 10.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1520.950726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.950726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.946407 (E_RNA) where: Base-Base interactions energy: -1093.996 where: short stacking energy: -472.757 Base-Backbone interact. energy: 0.621 local terms energy: -432.571877 where: bonds (distance) C4'-P energy: -91.527 bonds (distance) P-C4' energy: -96.843 flat angles C4'-P-C4' energy: -81.940 flat angles P-C4'-P energy: -58.645 tors. eta vs tors. theta energy: -103.617 Dist. restrs. and SS energy: 4.996 (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: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1496.212597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.212597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.441042 (E_RNA) where: Base-Base interactions energy: -1063.446 where: short stacking energy: -438.215 Base-Backbone interact. energy: -1.108 local terms energy: -436.887418 where: bonds (distance) C4'-P energy: -82.342 bonds (distance) P-C4' energy: -91.028 flat angles C4'-P-C4' energy: -94.807 flat angles P-C4'-P energy: -66.779 tors. eta vs tors. theta energy: -101.930 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: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2229.602204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.602204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.186109 (E_RNA) where: Base-Base interactions energy: -1597.999 where: short stacking energy: -663.975 Base-Backbone interact. energy: -3.207 local terms energy: -632.979754 where: bonds (distance) C4'-P energy: -106.334 bonds (distance) P-C4' energy: -117.465 flat angles C4'-P-C4' energy: -131.214 flat angles P-C4'-P energy: -97.475 tors. eta vs tors. theta energy: -180.492 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: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2177.210926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.210926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.798662 (E_RNA) where: Base-Base interactions energy: -1577.762 where: short stacking energy: -651.076 Base-Backbone interact. energy: -2.093 local terms energy: -604.944043 where: bonds (distance) C4'-P energy: -114.446 bonds (distance) P-C4' energy: -100.770 flat angles C4'-P-C4' energy: -132.400 flat angles P-C4'-P energy: -77.758 tors. eta vs tors. theta energy: -179.571 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2086.985530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.985530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.248836 (E_RNA) where: Base-Base interactions energy: -1506.461 where: short stacking energy: -619.196 Base-Backbone interact. energy: 1.230 local terms energy: -583.017787 where: bonds (distance) C4'-P energy: -110.983 bonds (distance) P-C4' energy: -104.935 flat angles C4'-P-C4' energy: -121.373 flat angles P-C4'-P energy: -87.488 tors. eta vs tors. theta energy: -158.239 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: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2060.907752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.907752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.717132 (E_RNA) where: Base-Base interactions energy: -1516.365 where: short stacking energy: -628.008 Base-Backbone interact. energy: 2.700 local terms energy: -553.052508 where: bonds (distance) C4'-P energy: -88.074 bonds (distance) P-C4' energy: -97.753 flat angles C4'-P-C4' energy: -124.114 flat angles P-C4'-P energy: -80.048 tors. eta vs tors. theta energy: -163.063 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1949.903059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.903059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.671493 (E_RNA) where: Base-Base interactions energy: -1393.150 where: short stacking energy: -555.344 Base-Backbone interact. energy: -0.839 local terms energy: -557.682084 where: bonds (distance) C4'-P energy: -106.691 bonds (distance) P-C4' energy: -109.380 flat angles C4'-P-C4' energy: -116.822 flat angles P-C4'-P energy: -80.590 tors. eta vs tors. theta energy: -144.199 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1923.519390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.519390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.673959 (E_RNA) where: Base-Base interactions energy: -1393.626 where: short stacking energy: -572.137 Base-Backbone interact. energy: -1.155 local terms energy: -530.893107 where: bonds (distance) C4'-P energy: -86.062 bonds (distance) P-C4' energy: -111.718 flat angles C4'-P-C4' energy: -114.680 flat angles P-C4'-P energy: -71.119 tors. eta vs tors. theta energy: -147.314 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1738.502404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.502404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.547049 (E_RNA) where: Base-Base interactions energy: -1242.567 where: short stacking energy: -514.080 Base-Backbone interact. energy: -0.711 local terms energy: -499.268991 where: bonds (distance) C4'-P energy: -93.927 bonds (distance) P-C4' energy: -103.193 flat angles C4'-P-C4' energy: -117.762 flat angles P-C4'-P energy: -69.754 tors. eta vs tors. theta energy: -114.633 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1618.959513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.959513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.425755 (E_RNA) where: Base-Base interactions energy: -1158.482 where: short stacking energy: -511.857 Base-Backbone interact. energy: 0.615 local terms energy: -466.558310 where: bonds (distance) C4'-P energy: -89.042 bonds (distance) P-C4' energy: -90.027 flat angles C4'-P-C4' energy: -103.424 flat angles P-C4'-P energy: -66.853 tors. eta vs tors. theta energy: -117.212 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1480.379676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.379676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.618254 (E_RNA) where: Base-Base interactions energy: -1074.818 where: short stacking energy: -426.558 Base-Backbone interact. energy: -2.885 local terms energy: -417.915921 where: bonds (distance) C4'-P energy: -92.695 bonds (distance) P-C4' energy: -84.144 flat angles C4'-P-C4' energy: -93.124 flat angles P-C4'-P energy: -58.244 tors. eta vs tors. theta energy: -89.708 Dist. restrs. and SS energy: 15.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1487.656095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.656095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.767358 (E_RNA) where: Base-Base interactions energy: -1084.434 where: short stacking energy: -442.036 Base-Backbone interact. energy: 1.533 local terms energy: -411.865990 where: bonds (distance) C4'-P energy: -79.142 bonds (distance) P-C4' energy: -79.118 flat angles C4'-P-C4' energy: -92.896 flat angles P-C4'-P energy: -65.287 tors. eta vs tors. theta energy: -95.423 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2232.804795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.804795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.296666 (E_RNA) where: Base-Base interactions energy: -1584.893 where: short stacking energy: -659.080 Base-Backbone interact. energy: -1.615 local terms energy: -649.789236 where: bonds (distance) C4'-P energy: -109.751 bonds (distance) P-C4' energy: -122.916 flat angles C4'-P-C4' energy: -140.000 flat angles P-C4'-P energy: -101.970 tors. eta vs tors. theta energy: -175.152 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2192.599863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.599863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.776447 (E_RNA) where: Base-Base interactions energy: -1582.283 where: short stacking energy: -655.221 Base-Backbone interact. energy: 0.163 local terms energy: -617.655744 where: bonds (distance) C4'-P energy: -107.918 bonds (distance) P-C4' energy: -112.353 flat angles C4'-P-C4' energy: -135.673 flat angles P-C4'-P energy: -83.254 tors. eta vs tors. theta energy: -178.458 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: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2094.535166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.535166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.050712 (E_RNA) where: Base-Base interactions energy: -1497.046 where: short stacking energy: -612.991 Base-Backbone interact. energy: 0.127 local terms energy: -599.131133 where: bonds (distance) C4'-P energy: -104.215 bonds (distance) P-C4' energy: -111.720 flat angles C4'-P-C4' energy: -128.360 flat angles P-C4'-P energy: -84.332 tors. eta vs tors. theta energy: -170.504 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: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2035.883911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.883911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.566393 (E_RNA) where: Base-Base interactions energy: -1466.628 where: short stacking energy: -585.299 Base-Backbone interact. energy: -1.390 local terms energy: -570.548626 where: bonds (distance) C4'-P energy: -92.986 bonds (distance) P-C4' energy: -109.200 flat angles C4'-P-C4' energy: -123.732 flat angles P-C4'-P energy: -83.769 tors. eta vs tors. theta energy: -160.861 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1971.878954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.878954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.974344 (E_RNA) where: Base-Base interactions energy: -1407.306 where: short stacking energy: -578.663 Base-Backbone interact. energy: -0.759 local terms energy: -564.909577 where: bonds (distance) C4'-P energy: -86.312 bonds (distance) P-C4' energy: -114.440 flat angles C4'-P-C4' energy: -122.523 flat angles P-C4'-P energy: -85.528 tors. eta vs tors. theta energy: -156.106 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: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1936.158345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.158345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.843715 (E_RNA) where: Base-Base interactions energy: -1419.968 where: short stacking energy: -572.959 Base-Backbone interact. energy: -2.620 local terms energy: -516.256504 where: bonds (distance) C4'-P energy: -98.668 bonds (distance) P-C4' energy: -101.154 flat angles C4'-P-C4' energy: -106.802 flat angles P-C4'-P energy: -71.575 tors. eta vs tors. theta energy: -138.057 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1744.699140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.699140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.932478 (E_RNA) where: Base-Base interactions energy: -1260.953 where: short stacking energy: -525.674 Base-Backbone interact. energy: 0.511 local terms energy: -491.490439 where: bonds (distance) C4'-P energy: -76.935 bonds (distance) P-C4' energy: -102.195 flat angles C4'-P-C4' energy: -106.948 flat angles P-C4'-P energy: -70.461 tors. eta vs tors. theta energy: -134.951 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: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1677.250936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.250936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.953893 (E_RNA) where: Base-Base interactions energy: -1198.229 where: short stacking energy: -485.650 Base-Backbone interact. energy: -1.263 local terms energy: -482.461541 where: bonds (distance) C4'-P energy: -74.238 bonds (distance) P-C4' energy: -105.720 flat angles C4'-P-C4' energy: -109.297 flat angles P-C4'-P energy: -65.861 tors. eta vs tors. theta energy: -127.346 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1516.876002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.876002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.285339 (E_RNA) where: Base-Base interactions energy: -1095.218 where: short stacking energy: -457.276 Base-Backbone interact. energy: 0.235 local terms energy: -433.303139 where: bonds (distance) C4'-P energy: -70.047 bonds (distance) P-C4' energy: -89.610 flat angles C4'-P-C4' energy: -108.865 flat angles P-C4'-P energy: -58.673 tors. eta vs tors. theta energy: -106.109 Dist. restrs. and SS energy: 11.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1501.795594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.795594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.500663 (E_RNA) where: Base-Base interactions energy: -1039.082 where: short stacking energy: -442.498 Base-Backbone interact. energy: -0.087 local terms energy: -471.332170 where: bonds (distance) C4'-P energy: -93.276 bonds (distance) P-C4' energy: -90.253 flat angles C4'-P-C4' energy: -111.945 flat angles P-C4'-P energy: -67.046 tors. eta vs tors. theta energy: -108.812 Dist. restrs. and SS energy: 8.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2241.428761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.428761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.497703 (E_RNA) where: Base-Base interactions energy: -1635.195 where: short stacking energy: -670.783 Base-Backbone interact. energy: -2.138 local terms energy: -608.164287 where: bonds (distance) C4'-P energy: -103.550 bonds (distance) P-C4' energy: -113.945 flat angles C4'-P-C4' energy: -124.184 flat angles P-C4'-P energy: -87.827 tors. eta vs tors. theta energy: -178.657 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2188.785349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.785349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.361397 (E_RNA) where: Base-Base interactions energy: -1603.068 where: short stacking energy: -672.466 Base-Backbone interact. energy: -1.806 local terms energy: -589.487980 where: bonds (distance) C4'-P energy: -93.177 bonds (distance) P-C4' energy: -105.526 flat angles C4'-P-C4' energy: -130.299 flat angles P-C4'-P energy: -80.992 tors. eta vs tors. theta energy: -179.493 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2070.229609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.229609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.877746 (E_RNA) where: Base-Base interactions energy: -1510.359 where: short stacking energy: -618.583 Base-Backbone interact. energy: -2.742 local terms energy: -558.776427 where: bonds (distance) C4'-P energy: -101.810 bonds (distance) P-C4' energy: -96.022 flat angles C4'-P-C4' energy: -130.632 flat angles P-C4'-P energy: -75.101 tors. eta vs tors. theta energy: -155.212 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: 365 Temperature: 1.050000 Total energy: -2067.426339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.426339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.119164 (E_RNA) where: Base-Base interactions energy: -1502.671 where: short stacking energy: -598.474 Base-Backbone interact. energy: -1.232 local terms energy: -565.216636 where: bonds (distance) C4'-P energy: -104.351 bonds (distance) P-C4' energy: -91.595 flat angles C4'-P-C4' energy: -130.431 flat angles P-C4'-P energy: -81.993 tors. eta vs tors. theta energy: -156.847 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: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1933.641563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.641563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.978965 (E_RNA) where: Base-Base interactions energy: -1388.037 where: short stacking energy: -549.286 Base-Backbone interact. energy: 3.884 local terms energy: -551.825940 where: bonds (distance) C4'-P energy: -100.522 bonds (distance) P-C4' energy: -110.943 flat angles C4'-P-C4' energy: -120.071 flat angles P-C4'-P energy: -74.163 tors. eta vs tors. theta energy: -146.127 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: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1895.213779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.213779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.931246 (E_RNA) where: Base-Base interactions energy: -1341.361 where: short stacking energy: -555.172 Base-Backbone interact. energy: -1.626 local terms energy: -553.943812 where: bonds (distance) C4'-P energy: -101.248 bonds (distance) P-C4' energy: -100.322 flat angles C4'-P-C4' energy: -112.466 flat angles P-C4'-P energy: -84.689 tors. eta vs tors. theta energy: -155.219 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1700.844664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.844664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.805629 (E_RNA) where: Base-Base interactions energy: -1245.986 where: short stacking energy: -532.920 Base-Backbone interact. energy: -2.104 local terms energy: -461.715482 where: bonds (distance) C4'-P energy: -86.271 bonds (distance) P-C4' energy: -101.630 flat angles C4'-P-C4' energy: -97.025 flat angles P-C4'-P energy: -56.322 tors. eta vs tors. theta energy: -120.468 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: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1685.149412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.149412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.360056 (E_RNA) where: Base-Base interactions energy: -1192.246 where: short stacking energy: -479.278 Base-Backbone interact. energy: -3.273 local terms energy: -496.841069 where: bonds (distance) C4'-P energy: -90.008 bonds (distance) P-C4' energy: -91.136 flat angles C4'-P-C4' energy: -105.717 flat angles P-C4'-P energy: -81.575 tors. eta vs tors. theta energy: -128.405 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: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1503.103316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.103316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.560111 (E_RNA) where: Base-Base interactions energy: -1062.187 where: short stacking energy: -447.397 Base-Backbone interact. energy: 8.722 local terms energy: -457.094575 where: bonds (distance) C4'-P energy: -80.562 bonds (distance) P-C4' energy: -100.064 flat angles C4'-P-C4' energy: -96.321 flat angles P-C4'-P energy: -66.472 tors. eta vs tors. theta energy: -113.677 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: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1538.214587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.214587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.443092 (E_RNA) where: Base-Base interactions energy: -1098.235 where: short stacking energy: -434.799 Base-Backbone interact. energy: -1.133 local terms energy: -447.075915 where: bonds (distance) C4'-P energy: -95.914 bonds (distance) P-C4' energy: -98.895 flat angles C4'-P-C4' energy: -90.313 flat angles P-C4'-P energy: -72.619 tors. eta vs tors. theta energy: -89.334 Dist. restrs. and SS energy: 8.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2250.139941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.139941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.833522 (E_RNA) where: Base-Base interactions energy: -1625.901 where: short stacking energy: -670.391 Base-Backbone interact. energy: -1.343 local terms energy: -629.590120 where: bonds (distance) C4'-P energy: -105.688 bonds (distance) P-C4' energy: -114.594 flat angles C4'-P-C4' energy: -126.541 flat angles P-C4'-P energy: -95.892 tors. eta vs tors. theta energy: -186.875 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2189.893998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.893998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.095685 (E_RNA) where: Base-Base interactions energy: -1578.833 where: short stacking energy: -651.342 Base-Backbone interact. energy: -1.359 local terms energy: -615.903393 where: bonds (distance) C4'-P energy: -102.484 bonds (distance) P-C4' energy: -124.168 flat angles C4'-P-C4' energy: -133.253 flat angles P-C4'-P energy: -81.530 tors. eta vs tors. theta energy: -174.468 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: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2124.647975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.647975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.571555 (E_RNA) where: Base-Base interactions energy: -1559.150 where: short stacking energy: -631.807 Base-Backbone interact. energy: -4.427 local terms energy: -562.994787 where: bonds (distance) C4'-P energy: -113.125 bonds (distance) P-C4' energy: -90.236 flat angles C4'-P-C4' energy: -128.130 flat angles P-C4'-P energy: -69.467 tors. eta vs tors. theta energy: -162.037 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2016.035863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.035863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.463210 (E_RNA) where: Base-Base interactions energy: -1457.060 where: short stacking energy: -598.047 Base-Backbone interact. energy: -2.867 local terms energy: -558.536535 where: bonds (distance) C4'-P energy: -91.113 bonds (distance) P-C4' energy: -94.107 flat angles C4'-P-C4' energy: -128.948 flat angles P-C4'-P energy: -91.345 tors. eta vs tors. theta energy: -153.023 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1899.237496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.237496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.045478 (E_RNA) where: Base-Base interactions energy: -1385.729 where: short stacking energy: -557.949 Base-Backbone interact. energy: 1.334 local terms energy: -516.650705 where: bonds (distance) C4'-P energy: -82.102 bonds (distance) P-C4' energy: -104.802 flat angles C4'-P-C4' energy: -127.540 flat angles P-C4'-P energy: -65.206 tors. eta vs tors. theta energy: -137.000 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1875.822373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.822373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.633579 (E_RNA) where: Base-Base interactions energy: -1349.911 where: short stacking energy: -552.955 Base-Backbone interact. energy: -1.006 local terms energy: -528.716635 where: bonds (distance) C4'-P energy: -88.974 bonds (distance) P-C4' energy: -109.373 flat angles C4'-P-C4' energy: -110.411 flat angles P-C4'-P energy: -74.874 tors. eta vs tors. theta energy: -145.084 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1736.793079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.793079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.858606 (E_RNA) where: Base-Base interactions energy: -1264.656 where: short stacking energy: -518.021 Base-Backbone interact. energy: -2.464 local terms energy: -472.738294 where: bonds (distance) C4'-P energy: -82.525 bonds (distance) P-C4' energy: -88.171 flat angles C4'-P-C4' energy: -94.677 flat angles P-C4'-P energy: -82.614 tors. eta vs tors. theta energy: -124.750 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: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1681.847630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.847630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.723053 (E_RNA) where: Base-Base interactions energy: -1205.072 where: short stacking energy: -498.396 Base-Backbone interact. energy: -0.551 local terms energy: -482.099563 where: bonds (distance) C4'-P energy: -104.014 bonds (distance) P-C4' energy: -91.146 flat angles C4'-P-C4' energy: -99.249 flat angles P-C4'-P energy: -75.354 tors. eta vs tors. theta energy: -112.336 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1554.436091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.436091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.495976 (E_RNA) where: Base-Base interactions energy: -1088.053 where: short stacking energy: -480.096 Base-Backbone interact. energy: 0.475 local terms energy: -479.918008 where: bonds (distance) C4'-P energy: -88.535 bonds (distance) P-C4' energy: -93.008 flat angles C4'-P-C4' energy: -112.729 flat angles P-C4'-P energy: -66.041 tors. eta vs tors. theta energy: -119.604 Dist. restrs. and SS energy: 13.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1465.066462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.066462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.425237 (E_RNA) where: Base-Base interactions energy: -1035.563 where: short stacking energy: -423.446 Base-Backbone interact. energy: -1.422 local terms energy: -441.440000 where: bonds (distance) C4'-P energy: -92.514 bonds (distance) P-C4' energy: -95.376 flat angles C4'-P-C4' energy: -102.165 flat angles P-C4'-P energy: -53.392 tors. eta vs tors. theta energy: -97.992 Dist. restrs. and SS energy: 13.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2235.355435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.355435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.171129 (E_RNA) where: Base-Base interactions energy: -1627.241 where: short stacking energy: -670.269 Base-Backbone interact. energy: 1.085 local terms energy: -615.014996 where: bonds (distance) C4'-P energy: -99.453 bonds (distance) P-C4' energy: -106.049 flat angles C4'-P-C4' energy: -130.006 flat angles P-C4'-P energy: -102.383 tors. eta vs tors. theta energy: -177.125 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: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2183.726059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.726059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.709073 (E_RNA) where: Base-Base interactions energy: -1581.914 where: short stacking energy: -646.105 Base-Backbone interact. energy: -1.041 local terms energy: -606.753306 where: bonds (distance) C4'-P energy: -95.030 bonds (distance) P-C4' energy: -105.585 flat angles C4'-P-C4' energy: -130.879 flat angles P-C4'-P energy: -96.828 tors. eta vs tors. theta energy: -178.430 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2137.511152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.511152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.860389 (E_RNA) where: Base-Base interactions energy: -1553.606 where: short stacking energy: -631.272 Base-Backbone interact. energy: -1.828 local terms energy: -584.426148 where: bonds (distance) C4'-P energy: -107.193 bonds (distance) P-C4' energy: -101.224 flat angles C4'-P-C4' energy: -123.699 flat angles P-C4'-P energy: -82.674 tors. eta vs tors. theta energy: -169.636 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2052.755890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.755890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.424655 (E_RNA) where: Base-Base interactions energy: -1478.214 where: short stacking energy: -602.897 Base-Backbone interact. energy: -1.369 local terms energy: -574.842194 where: bonds (distance) C4'-P energy: -99.884 bonds (distance) P-C4' energy: -106.554 flat angles C4'-P-C4' energy: -120.716 flat angles P-C4'-P energy: -83.715 tors. eta vs tors. theta energy: -163.973 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1935.764406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.764406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.542001 (E_RNA) where: Base-Base interactions energy: -1382.090 where: short stacking energy: -566.627 Base-Backbone interact. energy: -3.880 local terms energy: -551.571829 where: bonds (distance) C4'-P energy: -99.597 bonds (distance) P-C4' energy: -104.845 flat angles C4'-P-C4' energy: -120.000 flat angles P-C4'-P energy: -72.307 tors. eta vs tors. theta energy: -154.823 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: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1887.396573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.396573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.760915 (E_RNA) where: Base-Base interactions energy: -1382.851 where: short stacking energy: -571.788 Base-Backbone interact. energy: 0.546 local terms energy: -507.455540 where: bonds (distance) C4'-P energy: -88.326 bonds (distance) P-C4' energy: -97.864 flat angles C4'-P-C4' energy: -105.033 flat angles P-C4'-P energy: -65.467 tors. eta vs tors. theta energy: -150.766 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1709.588970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.588970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.477654 (E_RNA) where: Base-Base interactions energy: -1241.192 where: short stacking energy: -505.472 Base-Backbone interact. energy: 4.087 local terms energy: -477.372646 where: bonds (distance) C4'-P energy: -80.575 bonds (distance) P-C4' energy: -77.861 flat angles C4'-P-C4' energy: -101.288 flat angles P-C4'-P energy: -86.566 tors. eta vs tors. theta energy: -131.083 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1734.879485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.879485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.079086 (E_RNA) where: Base-Base interactions energy: -1246.117 where: short stacking energy: -515.089 Base-Backbone interact. energy: 0.516 local terms energy: -493.478203 where: bonds (distance) C4'-P energy: -99.621 bonds (distance) P-C4' energy: -88.163 flat angles C4'-P-C4' energy: -113.682 flat angles P-C4'-P energy: -71.035 tors. eta vs tors. theta energy: -120.978 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1553.316802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.316802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.787953 (E_RNA) where: Base-Base interactions energy: -1101.408 where: short stacking energy: -473.495 Base-Backbone interact. energy: 2.533 local terms energy: -459.913065 where: bonds (distance) C4'-P energy: -93.162 bonds (distance) P-C4' energy: -85.275 flat angles C4'-P-C4' energy: -104.856 flat angles P-C4'-P energy: -64.836 tors. eta vs tors. theta energy: -111.784 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1476.697144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.697144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.665927 (E_RNA) where: Base-Base interactions energy: -1068.592 where: short stacking energy: -439.553 Base-Backbone interact. energy: -3.645 local terms energy: -422.428251 where: bonds (distance) C4'-P energy: -82.283 bonds (distance) P-C4' energy: -71.659 flat angles C4'-P-C4' energy: -90.056 flat angles P-C4'-P energy: -70.303 tors. eta vs tors. theta energy: -108.128 Dist. restrs. and SS energy: 17.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2248.395419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.395419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.284706 (E_RNA) where: Base-Base interactions energy: -1628.802 where: short stacking energy: -678.828 Base-Backbone interact. energy: -1.582 local terms energy: -622.901443 where: bonds (distance) C4'-P energy: -100.130 bonds (distance) P-C4' energy: -107.012 flat angles C4'-P-C4' energy: -134.905 flat angles P-C4'-P energy: -98.431 tors. eta vs tors. theta energy: -182.423 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2168.208474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.208474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.077204 (E_RNA) where: Base-Base interactions energy: -1572.177 where: short stacking energy: -643.764 Base-Backbone interact. energy: -2.925 local terms energy: -600.975339 where: bonds (distance) C4'-P energy: -101.445 bonds (distance) P-C4' energy: -112.713 flat angles C4'-P-C4' energy: -129.121 flat angles P-C4'-P energy: -88.355 tors. eta vs tors. theta energy: -169.341 Dist. restrs. and SS energy: 7.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2139.431545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.431545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.607003 (E_RNA) where: Base-Base interactions energy: -1541.256 where: short stacking energy: -620.919 Base-Backbone interact. energy: -1.527 local terms energy: -597.824443 where: bonds (distance) C4'-P energy: -108.278 bonds (distance) P-C4' energy: -100.470 flat angles C4'-P-C4' energy: -127.257 flat angles P-C4'-P energy: -86.053 tors. eta vs tors. theta energy: -175.767 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2051.418034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.418034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.392885 (E_RNA) where: Base-Base interactions energy: -1470.557 where: short stacking energy: -626.827 Base-Backbone interact. energy: -2.247 local terms energy: -580.588528 where: bonds (distance) C4'-P energy: -97.121 bonds (distance) P-C4' energy: -103.957 flat angles C4'-P-C4' energy: -138.310 flat angles P-C4'-P energy: -76.065 tors. eta vs tors. theta energy: -165.135 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1969.786034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.786034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.813484 (E_RNA) where: Base-Base interactions energy: -1433.111 where: short stacking energy: -597.674 Base-Backbone interact. energy: -2.041 local terms energy: -535.660738 where: bonds (distance) C4'-P energy: -101.148 bonds (distance) P-C4' energy: -88.251 flat angles C4'-P-C4' energy: -116.362 flat angles P-C4'-P energy: -73.759 tors. eta vs tors. theta energy: -156.141 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: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1877.895637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.895637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.401041 (E_RNA) where: Base-Base interactions energy: -1376.021 where: short stacking energy: -577.471 Base-Backbone interact. energy: -3.196 local terms energy: -501.184734 where: bonds (distance) C4'-P energy: -87.691 bonds (distance) P-C4' energy: -78.391 flat angles C4'-P-C4' energy: -113.252 flat angles P-C4'-P energy: -79.268 tors. eta vs tors. theta energy: -142.583 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: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1707.728142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.728142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.862009 (E_RNA) where: Base-Base interactions energy: -1229.948 where: short stacking energy: -484.269 Base-Backbone interact. energy: -2.721 local terms energy: -481.193487 where: bonds (distance) C4'-P energy: -89.382 bonds (distance) P-C4' energy: -85.689 flat angles C4'-P-C4' energy: -116.954 flat angles P-C4'-P energy: -68.172 tors. eta vs tors. theta energy: -120.996 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1668.523185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.523185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.046172 (E_RNA) where: Base-Base interactions energy: -1208.515 where: short stacking energy: -509.529 Base-Backbone interact. energy: -1.984 local terms energy: -464.547583 where: bonds (distance) C4'-P energy: -86.073 bonds (distance) P-C4' energy: -84.110 flat angles C4'-P-C4' energy: -102.328 flat angles P-C4'-P energy: -58.639 tors. eta vs tors. theta energy: -133.397 Dist. restrs. and SS energy: 6.523 (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: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1543.186662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.186662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.426468 (E_RNA) where: Base-Base interactions energy: -1096.340 where: short stacking energy: -447.029 Base-Backbone interact. energy: -0.221 local terms energy: -449.865282 where: bonds (distance) C4'-P energy: -72.340 bonds (distance) P-C4' energy: -95.322 flat angles C4'-P-C4' energy: -102.989 flat angles P-C4'-P energy: -65.410 tors. eta vs tors. theta energy: -113.804 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: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1599.974051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.974051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.683697 (E_RNA) where: Base-Base interactions energy: -1127.559 where: short stacking energy: -459.241 Base-Backbone interact. energy: 0.017 local terms energy: -484.141667 where: bonds (distance) C4'-P energy: -90.621 bonds (distance) P-C4' energy: -89.905 flat angles C4'-P-C4' energy: -117.710 flat angles P-C4'-P energy: -71.615 tors. eta vs tors. theta energy: -114.289 Dist. restrs. and SS energy: 11.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2224.975111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.975111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.889852 (E_RNA) where: Base-Base interactions energy: -1602.189 where: short stacking energy: -654.695 Base-Backbone interact. energy: -1.480 local terms energy: -625.220476 where: bonds (distance) C4'-P energy: -119.123 bonds (distance) P-C4' energy: -114.080 flat angles C4'-P-C4' energy: -122.015 flat angles P-C4'-P energy: -89.371 tors. eta vs tors. theta energy: -180.631 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2194.222016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.222016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.399725 (E_RNA) where: Base-Base interactions energy: -1596.486 where: short stacking energy: -645.248 Base-Backbone interact. energy: 0.059 local terms energy: -598.972627 where: bonds (distance) C4'-P energy: -114.375 bonds (distance) P-C4' energy: -105.300 flat angles C4'-P-C4' energy: -132.118 flat angles P-C4'-P energy: -76.521 tors. eta vs tors. theta energy: -170.659 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2103.388790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.388790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.296703 (E_RNA) where: Base-Base interactions energy: -1533.727 where: short stacking energy: -643.375 Base-Backbone interact. energy: -1.381 local terms energy: -576.188691 where: bonds (distance) C4'-P energy: -105.621 bonds (distance) P-C4' energy: -102.201 flat angles C4'-P-C4' energy: -131.823 flat angles P-C4'-P energy: -67.663 tors. eta vs tors. theta energy: -168.881 Dist. restrs. and SS energy: 7.908 (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: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2027.718765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.718765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.300502 (E_RNA) where: Base-Base interactions energy: -1451.442 where: short stacking energy: -610.508 Base-Backbone interact. energy: -0.941 local terms energy: -577.917493 where: bonds (distance) C4'-P energy: -99.467 bonds (distance) P-C4' energy: -108.009 flat angles C4'-P-C4' energy: -128.932 flat angles P-C4'-P energy: -80.146 tors. eta vs tors. theta energy: -161.364 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2001.672687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.672687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.878536 (E_RNA) where: Base-Base interactions energy: -1468.960 where: short stacking energy: -619.445 Base-Backbone interact. energy: -0.392 local terms energy: -535.527128 where: bonds (distance) C4'-P energy: -88.326 bonds (distance) P-C4' energy: -87.338 flat angles C4'-P-C4' energy: -111.496 flat angles P-C4'-P energy: -78.111 tors. eta vs tors. theta energy: -170.256 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1875.999374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.999374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.911041 (E_RNA) where: Base-Base interactions energy: -1334.787 where: short stacking energy: -558.319 Base-Backbone interact. energy: -2.560 local terms energy: -541.563388 where: bonds (distance) C4'-P energy: -109.522 bonds (distance) P-C4' energy: -81.944 flat angles C4'-P-C4' energy: -121.041 flat angles P-C4'-P energy: -87.100 tors. eta vs tors. theta energy: -141.957 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1749.600572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.600572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.331588 (E_RNA) where: Base-Base interactions energy: -1259.195 where: short stacking energy: -512.512 Base-Backbone interact. energy: -0.909 local terms energy: -494.227183 where: bonds (distance) C4'-P energy: -78.370 bonds (distance) P-C4' energy: -94.651 flat angles C4'-P-C4' energy: -114.331 flat angles P-C4'-P energy: -70.655 tors. eta vs tors. theta energy: -136.220 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: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1715.486228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.486228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.323676 (E_RNA) where: Base-Base interactions energy: -1265.108 where: short stacking energy: -548.657 Base-Backbone interact. energy: 4.718 local terms energy: -461.934101 where: bonds (distance) C4'-P energy: -86.800 bonds (distance) P-C4' energy: -73.564 flat angles C4'-P-C4' energy: -108.248 flat angles P-C4'-P energy: -69.804 tors. eta vs tors. theta energy: -123.518 Dist. restrs. and SS energy: 6.837 (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: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1540.176156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.176156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.589791 (E_RNA) where: Base-Base interactions energy: -1092.065 where: short stacking energy: -463.619 Base-Backbone interact. energy: -2.910 local terms energy: -458.614217 where: bonds (distance) C4'-P energy: -91.154 bonds (distance) P-C4' energy: -93.575 flat angles C4'-P-C4' energy: -97.029 flat angles P-C4'-P energy: -63.187 tors. eta vs tors. theta energy: -113.669 Dist. restrs. and SS energy: 13.414 (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: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1475.558646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.558646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.841339 (E_RNA) where: Base-Base interactions energy: -1072.298 where: short stacking energy: -446.096 Base-Backbone interact. energy: -3.366 local terms energy: -407.177719 where: bonds (distance) C4'-P energy: -76.338 bonds (distance) P-C4' energy: -76.181 flat angles C4'-P-C4' energy: -103.767 flat angles P-C4'-P energy: -64.280 tors. eta vs tors. theta energy: -86.612 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2225.604008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.604008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.862580 (E_RNA) where: Base-Base interactions energy: -1625.296 where: short stacking energy: -647.539 Base-Backbone interact. energy: -4.105 local terms energy: -597.461421 where: bonds (distance) C4'-P energy: -108.269 bonds (distance) P-C4' energy: -105.704 flat angles C4'-P-C4' energy: -125.054 flat angles P-C4'-P energy: -84.249 tors. eta vs tors. theta energy: -174.186 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2194.441802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.441802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.365476 (E_RNA) where: Base-Base interactions energy: -1603.112 where: short stacking energy: -658.549 Base-Backbone interact. energy: -1.756 local terms energy: -593.497501 where: bonds (distance) C4'-P energy: -112.031 bonds (distance) P-C4' energy: -105.313 flat angles C4'-P-C4' energy: -120.203 flat angles P-C4'-P energy: -92.041 tors. eta vs tors. theta energy: -163.910 Dist. restrs. and SS energy: 3.924 (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: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2122.643254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.643254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.827553 (E_RNA) where: Base-Base interactions energy: -1528.360 where: short stacking energy: -624.917 Base-Backbone interact. energy: -0.811 local terms energy: -597.656373 where: bonds (distance) C4'-P energy: -111.134 bonds (distance) P-C4' energy: -112.647 flat angles C4'-P-C4' energy: -128.227 flat angles P-C4'-P energy: -75.983 tors. eta vs tors. theta energy: -169.665 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2031.801872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.801872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.324449 (E_RNA) where: Base-Base interactions energy: -1482.493 where: short stacking energy: -621.815 Base-Backbone interact. energy: -2.808 local terms energy: -549.023046 where: bonds (distance) C4'-P energy: -92.249 bonds (distance) P-C4' energy: -92.692 flat angles C4'-P-C4' energy: -126.199 flat angles P-C4'-P energy: -84.201 tors. eta vs tors. theta energy: -153.682 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1982.821239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.821239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.208440 (E_RNA) where: Base-Base interactions energy: -1435.284 where: short stacking energy: -615.276 Base-Backbone interact. energy: -0.469 local terms energy: -550.455021 where: bonds (distance) C4'-P energy: -85.984 bonds (distance) P-C4' energy: -93.833 flat angles C4'-P-C4' energy: -116.341 flat angles P-C4'-P energy: -78.702 tors. eta vs tors. theta energy: -175.595 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: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1895.412168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.412168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.908704 (E_RNA) where: Base-Base interactions energy: -1370.708 where: short stacking energy: -564.380 Base-Backbone interact. energy: -2.624 local terms energy: -525.576751 where: bonds (distance) C4'-P energy: -98.165 bonds (distance) P-C4' energy: -101.926 flat angles C4'-P-C4' energy: -107.292 flat angles P-C4'-P energy: -73.540 tors. eta vs tors. theta energy: -144.653 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1780.481878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.481878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.196849 (E_RNA) where: Base-Base interactions energy: -1281.863 where: short stacking energy: -514.253 Base-Backbone interact. energy: -0.289 local terms energy: -501.044795 where: bonds (distance) C4'-P energy: -104.432 bonds (distance) P-C4' energy: -98.789 flat angles C4'-P-C4' energy: -108.918 flat angles P-C4'-P energy: -58.543 tors. eta vs tors. theta energy: -130.363 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1745.075606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.075606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.411100 (E_RNA) where: Base-Base interactions energy: -1259.115 where: short stacking energy: -517.557 Base-Backbone interact. energy: -3.350 local terms energy: -485.946039 where: bonds (distance) C4'-P energy: -79.783 bonds (distance) P-C4' energy: -80.576 flat angles C4'-P-C4' energy: -100.775 flat angles P-C4'-P energy: -84.102 tors. eta vs tors. theta energy: -140.708 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1548.983787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.983787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.921423 (E_RNA) where: Base-Base interactions energy: -1103.790 where: short stacking energy: -458.965 Base-Backbone interact. energy: 0.581 local terms energy: -462.712688 where: bonds (distance) C4'-P energy: -79.072 bonds (distance) P-C4' energy: -99.335 flat angles C4'-P-C4' energy: -100.755 flat angles P-C4'-P energy: -68.901 tors. eta vs tors. theta energy: -114.650 Dist. restrs. and SS energy: 16.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1443.897190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.897190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.631365 (E_RNA) where: Base-Base interactions energy: -1070.053 where: short stacking energy: -430.368 Base-Backbone interact. energy: 14.696 local terms energy: -394.274793 where: bonds (distance) C4'-P energy: -74.695 bonds (distance) P-C4' energy: -92.781 flat angles C4'-P-C4' energy: -87.845 flat angles P-C4'-P energy: -49.016 tors. eta vs tors. theta energy: -89.938 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2231.471043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.471043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.871543 (E_RNA) where: Base-Base interactions energy: -1627.719 where: short stacking energy: -643.212 Base-Backbone interact. energy: -3.102 local terms energy: -603.050482 where: bonds (distance) C4'-P energy: -115.972 bonds (distance) P-C4' energy: -102.702 flat angles C4'-P-C4' energy: -122.917 flat angles P-C4'-P energy: -85.484 tors. eta vs tors. theta energy: -175.976 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2175.089598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.089598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.273388 (E_RNA) where: Base-Base interactions energy: -1579.007 where: short stacking energy: -649.391 Base-Backbone interact. energy: -1.928 local terms energy: -599.338815 where: bonds (distance) C4'-P energy: -107.319 bonds (distance) P-C4' energy: -117.382 flat angles C4'-P-C4' energy: -115.186 flat angles P-C4'-P energy: -83.573 tors. eta vs tors. theta energy: -175.880 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2113.654344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.654344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.062940 (E_RNA) where: Base-Base interactions energy: -1530.348 where: short stacking energy: -635.561 Base-Backbone interact. energy: -1.871 local terms energy: -588.844278 where: bonds (distance) C4'-P energy: -101.754 bonds (distance) P-C4' energy: -106.593 flat angles C4'-P-C4' energy: -129.405 flat angles P-C4'-P energy: -81.322 tors. eta vs tors. theta energy: -169.771 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2056.635608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.635608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.016725 (E_RNA) where: Base-Base interactions energy: -1487.269 where: short stacking energy: -620.957 Base-Backbone interact. energy: -1.908 local terms energy: -569.839699 where: bonds (distance) C4'-P energy: -95.626 bonds (distance) P-C4' energy: -101.885 flat angles C4'-P-C4' energy: -121.504 flat angles P-C4'-P energy: -77.370 tors. eta vs tors. theta energy: -173.455 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1935.562746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.562746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.436311 (E_RNA) where: Base-Base interactions energy: -1383.339 where: short stacking energy: -563.705 Base-Backbone interact. energy: -3.143 local terms energy: -551.953957 where: bonds (distance) C4'-P energy: -99.103 bonds (distance) P-C4' energy: -92.741 flat angles C4'-P-C4' energy: -120.112 flat angles P-C4'-P energy: -83.421 tors. eta vs tors. theta energy: -156.577 Dist. restrs. and SS energy: 2.874 (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: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1873.576562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.576562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.479487 (E_RNA) where: Base-Base interactions energy: -1357.048 where: short stacking energy: -554.266 Base-Backbone interact. energy: 1.834 local terms energy: -526.265899 where: bonds (distance) C4'-P energy: -89.658 bonds (distance) P-C4' energy: -99.119 flat angles C4'-P-C4' energy: -119.957 flat angles P-C4'-P energy: -75.255 tors. eta vs tors. theta energy: -142.277 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1759.547565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.547565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.932823 (E_RNA) where: Base-Base interactions energy: -1283.368 where: short stacking energy: -566.125 Base-Backbone interact. energy: 0.598 local terms energy: -481.163021 where: bonds (distance) C4'-P energy: -77.351 bonds (distance) P-C4' energy: -97.688 flat angles C4'-P-C4' energy: -103.211 flat angles P-C4'-P energy: -58.007 tors. eta vs tors. theta energy: -144.906 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1730.298421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.298421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.875637 (E_RNA) where: Base-Base interactions energy: -1253.768 where: short stacking energy: -542.317 Base-Backbone interact. energy: -1.970 local terms energy: -479.137414 where: bonds (distance) C4'-P energy: -76.414 bonds (distance) P-C4' energy: -105.470 flat angles C4'-P-C4' energy: -103.759 flat angles P-C4'-P energy: -57.244 tors. eta vs tors. theta energy: -136.250 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: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1535.821449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.821449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.150036 (E_RNA) where: Base-Base interactions energy: -1068.070 where: short stacking energy: -463.166 Base-Backbone interact. energy: -2.026 local terms energy: -475.053505 where: bonds (distance) C4'-P energy: -97.400 bonds (distance) P-C4' energy: -92.824 flat angles C4'-P-C4' energy: -101.091 flat angles P-C4'-P energy: -76.242 tors. eta vs tors. theta energy: -107.497 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: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1464.661730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.661730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.682244 (E_RNA) where: Base-Base interactions energy: -1040.066 where: short stacking energy: -450.161 Base-Backbone interact. energy: -3.465 local terms energy: -433.151595 where: bonds (distance) C4'-P energy: -71.236 bonds (distance) P-C4' energy: -95.747 flat angles C4'-P-C4' energy: -100.701 flat angles P-C4'-P energy: -65.384 tors. eta vs tors. theta energy: -100.084 Dist. restrs. and SS energy: 12.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2250.591011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.591011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.550136 (E_RNA) where: Base-Base interactions energy: -1641.897 where: short stacking energy: -668.953 Base-Backbone interact. energy: -1.235 local terms energy: -612.418821 where: bonds (distance) C4'-P energy: -114.320 bonds (distance) P-C4' energy: -117.896 flat angles C4'-P-C4' energy: -126.585 flat angles P-C4'-P energy: -83.210 tors. eta vs tors. theta energy: -170.407 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: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2196.134761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.134761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.003701 (E_RNA) where: Base-Base interactions energy: -1614.937 where: short stacking energy: -631.585 Base-Backbone interact. energy: -3.399 local terms energy: -580.667700 where: bonds (distance) C4'-P energy: -104.793 bonds (distance) P-C4' energy: -95.824 flat angles C4'-P-C4' energy: -123.725 flat angles P-C4'-P energy: -87.662 tors. eta vs tors. theta energy: -168.663 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2114.595086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.595086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.905360 (E_RNA) where: Base-Base interactions energy: -1535.970 where: short stacking energy: -636.671 Base-Backbone interact. energy: -0.167 local terms energy: -583.768156 where: bonds (distance) C4'-P energy: -97.076 bonds (distance) P-C4' energy: -114.914 flat angles C4'-P-C4' energy: -113.743 flat angles P-C4'-P energy: -80.897 tors. eta vs tors. theta energy: -177.138 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2048.633840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.633840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.802062 (E_RNA) where: Base-Base interactions energy: -1461.174 where: short stacking energy: -611.473 Base-Backbone interact. energy: -1.341 local terms energy: -587.287413 where: bonds (distance) C4'-P energy: -115.939 bonds (distance) P-C4' energy: -92.945 flat angles C4'-P-C4' energy: -122.752 flat angles P-C4'-P energy: -82.496 tors. eta vs tors. theta energy: -173.156 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1958.720032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.720032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.301955 (E_RNA) where: Base-Base interactions energy: -1423.512 where: short stacking energy: -583.906 Base-Backbone interact. energy: 1.989 local terms energy: -540.778606 where: bonds (distance) C4'-P energy: -109.248 bonds (distance) P-C4' energy: -84.334 flat angles C4'-P-C4' energy: -115.726 flat angles P-C4'-P energy: -86.943 tors. eta vs tors. theta energy: -144.527 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: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1872.697707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.697707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.451127 (E_RNA) where: Base-Base interactions energy: -1358.179 where: short stacking energy: -553.988 Base-Backbone interact. energy: 0.626 local terms energy: -517.898378 where: bonds (distance) C4'-P energy: -106.342 bonds (distance) P-C4' energy: -96.740 flat angles C4'-P-C4' energy: -108.133 flat angles P-C4'-P energy: -74.973 tors. eta vs tors. theta energy: -131.710 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1814.859210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.859210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.497267 (E_RNA) where: Base-Base interactions energy: -1311.976 where: short stacking energy: -556.340 Base-Backbone interact. energy: 1.428 local terms energy: -508.949219 where: bonds (distance) C4'-P energy: -90.289 bonds (distance) P-C4' energy: -93.874 flat angles C4'-P-C4' energy: -114.922 flat angles P-C4'-P energy: -74.684 tors. eta vs tors. theta energy: -135.181 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: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1714.623372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.623372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.624970 (E_RNA) where: Base-Base interactions energy: -1246.117 where: short stacking energy: -506.522 Base-Backbone interact. energy: -2.427 local terms energy: -470.081327 where: bonds (distance) C4'-P energy: -69.914 bonds (distance) P-C4' energy: -80.472 flat angles C4'-P-C4' energy: -114.799 flat angles P-C4'-P energy: -69.262 tors. eta vs tors. theta energy: -135.635 Dist. restrs. and SS energy: 4.002 (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: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1534.153839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.153839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.218953 (E_RNA) where: Base-Base interactions energy: -1069.048 where: short stacking energy: -462.222 Base-Backbone interact. energy: -0.363 local terms energy: -471.808076 where: bonds (distance) C4'-P energy: -84.832 bonds (distance) P-C4' energy: -102.323 flat angles C4'-P-C4' energy: -96.135 flat angles P-C4'-P energy: -78.541 tors. eta vs tors. theta energy: -109.977 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: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1409.227004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.227004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.540296 (E_RNA) where: Base-Base interactions energy: -1014.323 where: short stacking energy: -421.865 Base-Backbone interact. energy: -0.457 local terms energy: -406.760169 where: bonds (distance) C4'-P energy: -76.144 bonds (distance) P-C4' energy: -91.378 flat angles C4'-P-C4' energy: -98.844 flat angles P-C4'-P energy: -46.598 tors. eta vs tors. theta energy: -93.796 Dist. restrs. and SS energy: 12.313 (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: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2250.468436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.468436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.896161 (E_RNA) where: Base-Base interactions energy: -1626.844 where: short stacking energy: -636.532 Base-Backbone interact. energy: -3.482 local terms energy: -624.570079 where: bonds (distance) C4'-P energy: -106.333 bonds (distance) P-C4' energy: -127.332 flat angles C4'-P-C4' energy: -128.738 flat angles P-C4'-P energy: -82.849 tors. eta vs tors. theta energy: -179.318 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: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2197.998563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.998563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.217938 (E_RNA) where: Base-Base interactions energy: -1605.756 where: short stacking energy: -633.193 Base-Backbone interact. energy: -5.027 local terms energy: -590.435487 where: bonds (distance) C4'-P energy: -103.093 bonds (distance) P-C4' energy: -114.182 flat angles C4'-P-C4' energy: -123.214 flat angles P-C4'-P energy: -74.208 tors. eta vs tors. theta energy: -175.739 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: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2119.107946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.107946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.543821 (E_RNA) where: Base-Base interactions energy: -1527.402 where: short stacking energy: -624.979 Base-Backbone interact. energy: -1.429 local terms energy: -596.712955 where: bonds (distance) C4'-P energy: -118.162 bonds (distance) P-C4' energy: -105.809 flat angles C4'-P-C4' energy: -122.214 flat angles P-C4'-P energy: -73.691 tors. eta vs tors. theta energy: -176.837 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: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2061.377294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.377294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.388386 (E_RNA) where: Base-Base interactions energy: -1496.894 where: short stacking energy: -629.012 Base-Backbone interact. energy: -0.081 local terms energy: -566.413386 where: bonds (distance) C4'-P energy: -92.262 bonds (distance) P-C4' energy: -98.142 flat angles C4'-P-C4' energy: -128.395 flat angles P-C4'-P energy: -77.863 tors. eta vs tors. theta energy: -169.752 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1933.023675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.023675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.133509 (E_RNA) where: Base-Base interactions energy: -1400.657 where: short stacking energy: -571.902 Base-Backbone interact. energy: -1.585 local terms energy: -532.891488 where: bonds (distance) C4'-P energy: -105.928 bonds (distance) P-C4' energy: -111.849 flat angles C4'-P-C4' energy: -101.139 flat angles P-C4'-P energy: -74.587 tors. eta vs tors. theta energy: -139.388 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1880.358837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.358837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.109126 (E_RNA) where: Base-Base interactions energy: -1366.604 where: short stacking energy: -561.046 Base-Backbone interact. energy: 1.775 local terms energy: -524.280825 where: bonds (distance) C4'-P energy: -73.826 bonds (distance) P-C4' energy: -92.367 flat angles C4'-P-C4' energy: -127.348 flat angles P-C4'-P energy: -88.099 tors. eta vs tors. theta energy: -142.640 Dist. restrs. and SS energy: 8.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1853.359479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.359479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.123435 (E_RNA) where: Base-Base interactions energy: -1360.762 where: short stacking energy: -538.720 Base-Backbone interact. energy: -0.073 local terms energy: -494.288226 where: bonds (distance) C4'-P energy: -85.889 bonds (distance) P-C4' energy: -88.977 flat angles C4'-P-C4' energy: -108.793 flat angles P-C4'-P energy: -74.802 tors. eta vs tors. theta energy: -135.826 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: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1611.451686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.451686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.930847 (E_RNA) where: Base-Base interactions energy: -1154.357 where: short stacking energy: -482.075 Base-Backbone interact. energy: 2.371 local terms energy: -464.945770 where: bonds (distance) C4'-P energy: -79.098 bonds (distance) P-C4' energy: -98.500 flat angles C4'-P-C4' energy: -107.658 flat angles P-C4'-P energy: -59.149 tors. eta vs tors. theta energy: -120.542 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1621.437907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.437907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.725174 (E_RNA) where: Base-Base interactions energy: -1178.950 where: short stacking energy: -469.514 Base-Backbone interact. energy: 1.262 local terms energy: -447.037636 where: bonds (distance) C4'-P energy: -96.549 bonds (distance) P-C4' energy: -94.478 flat angles C4'-P-C4' energy: -86.692 flat angles P-C4'-P energy: -61.419 tors. eta vs tors. theta energy: -107.899 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1390.919774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.919774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.809717 (E_RNA) where: Base-Base interactions energy: -999.084 where: short stacking energy: -390.716 Base-Backbone interact. energy: 3.986 local terms energy: -419.711881 where: bonds (distance) C4'-P energy: -84.927 bonds (distance) P-C4' energy: -100.828 flat angles C4'-P-C4' energy: -85.612 flat angles P-C4'-P energy: -68.780 tors. eta vs tors. theta energy: -79.564 Dist. restrs. and SS energy: 23.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2237.372809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.372809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.998539 (E_RNA) where: Base-Base interactions energy: -1628.650 where: short stacking energy: -663.068 Base-Backbone interact. energy: -0.335 local terms energy: -614.012959 where: bonds (distance) C4'-P energy: -111.095 bonds (distance) P-C4' energy: -107.644 flat angles C4'-P-C4' energy: -130.456 flat angles P-C4'-P energy: -90.987 tors. eta vs tors. theta energy: -173.831 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2195.327863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.327863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.807420 (E_RNA) where: Base-Base interactions energy: -1590.115 where: short stacking energy: -639.176 Base-Backbone interact. energy: -3.770 local terms energy: -603.921823 where: bonds (distance) C4'-P energy: -107.609 bonds (distance) P-C4' energy: -115.679 flat angles C4'-P-C4' energy: -121.724 flat angles P-C4'-P energy: -84.359 tors. eta vs tors. theta energy: -174.551 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2116.421639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.421639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.247715 (E_RNA) where: Base-Base interactions energy: -1526.842 where: short stacking energy: -640.868 Base-Backbone interact. energy: -3.726 local terms energy: -591.678839 where: bonds (distance) C4'-P energy: -107.617 bonds (distance) P-C4' energy: -111.132 flat angles C4'-P-C4' energy: -123.294 flat angles P-C4'-P energy: -78.382 tors. eta vs tors. theta energy: -171.253 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2054.075583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.075583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.477221 (E_RNA) where: Base-Base interactions energy: -1483.252 where: short stacking energy: -621.905 Base-Backbone interact. energy: -0.099 local terms energy: -575.125733 where: bonds (distance) C4'-P energy: -95.496 bonds (distance) P-C4' energy: -109.095 flat angles C4'-P-C4' energy: -118.698 flat angles P-C4'-P energy: -79.804 tors. eta vs tors. theta energy: -172.033 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1907.616879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.616879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.900911 (E_RNA) where: Base-Base interactions energy: -1358.524 where: short stacking energy: -554.449 Base-Backbone interact. energy: -2.039 local terms energy: -549.337977 where: bonds (distance) C4'-P energy: -98.631 bonds (distance) P-C4' energy: -106.438 flat angles C4'-P-C4' energy: -115.515 flat angles P-C4'-P energy: -83.134 tors. eta vs tors. theta energy: -145.620 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1866.422793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.422793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.610340 (E_RNA) where: Base-Base interactions energy: -1341.466 where: short stacking energy: -540.242 Base-Backbone interact. energy: -0.481 local terms energy: -530.662557 where: bonds (distance) C4'-P energy: -87.541 bonds (distance) P-C4' energy: -108.945 flat angles C4'-P-C4' energy: -116.670 flat angles P-C4'-P energy: -72.569 tors. eta vs tors. theta energy: -144.938 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1806.146133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.146133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.396009 (E_RNA) where: Base-Base interactions energy: -1287.626 where: short stacking energy: -540.764 Base-Backbone interact. energy: 0.946 local terms energy: -521.716006 where: bonds (distance) C4'-P energy: -99.933 bonds (distance) P-C4' energy: -89.487 flat angles C4'-P-C4' energy: -118.715 flat angles P-C4'-P energy: -68.117 tors. eta vs tors. theta energy: -145.463 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1610.508657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.508657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.682065 (E_RNA) where: Base-Base interactions energy: -1155.148 where: short stacking energy: -472.915 Base-Backbone interact. energy: 1.028 local terms energy: -465.562330 where: bonds (distance) C4'-P energy: -75.554 bonds (distance) P-C4' energy: -106.646 flat angles C4'-P-C4' energy: -108.532 flat angles P-C4'-P energy: -58.421 tors. eta vs tors. theta energy: -116.409 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1637.922680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.922680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.595611 (E_RNA) where: Base-Base interactions energy: -1217.987 where: short stacking energy: -486.118 Base-Backbone interact. energy: 3.498 local terms energy: -426.106132 where: bonds (distance) C4'-P energy: -86.131 bonds (distance) P-C4' energy: -68.190 flat angles C4'-P-C4' energy: -99.351 flat angles P-C4'-P energy: -59.234 tors. eta vs tors. theta energy: -113.199 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1461.689880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.689880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.199855 (E_RNA) where: Base-Base interactions energy: -1064.675 where: short stacking energy: -450.467 Base-Backbone interact. energy: -1.228 local terms energy: -405.297528 where: bonds (distance) C4'-P energy: -53.389 bonds (distance) P-C4' energy: -82.957 flat angles C4'-P-C4' energy: -108.457 flat angles P-C4'-P energy: -51.591 tors. eta vs tors. theta energy: -108.904 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: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2233.501926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.501926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.025463 (E_RNA) where: Base-Base interactions energy: -1616.790 where: short stacking energy: -647.326 Base-Backbone interact. energy: 1.900 local terms energy: -625.135764 where: bonds (distance) C4'-P energy: -111.390 bonds (distance) P-C4' energy: -112.555 flat angles C4'-P-C4' energy: -135.655 flat angles P-C4'-P energy: -94.661 tors. eta vs tors. theta energy: -170.874 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2176.234147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.234147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.593630 (E_RNA) where: Base-Base interactions energy: -1610.104 where: short stacking energy: -639.880 Base-Backbone interact. energy: -0.469 local terms energy: -568.021421 where: bonds (distance) C4'-P energy: -86.262 bonds (distance) P-C4' energy: -111.947 flat angles C4'-P-C4' energy: -121.657 flat angles P-C4'-P energy: -73.514 tors. eta vs tors. theta energy: -174.641 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: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2094.478032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.478032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.010843 (E_RNA) where: Base-Base interactions energy: -1527.044 where: short stacking energy: -614.690 Base-Backbone interact. energy: -1.507 local terms energy: -575.459701 where: bonds (distance) C4'-P energy: -91.391 bonds (distance) P-C4' energy: -110.391 flat angles C4'-P-C4' energy: -134.043 flat angles P-C4'-P energy: -74.289 tors. eta vs tors. theta energy: -165.346 Dist. restrs. and SS energy: 9.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2032.681726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.681726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.115117 (E_RNA) where: Base-Base interactions energy: -1464.479 where: short stacking energy: -623.088 Base-Backbone interact. energy: -0.712 local terms energy: -572.924103 where: bonds (distance) C4'-P energy: -94.101 bonds (distance) P-C4' energy: -103.101 flat angles C4'-P-C4' energy: -128.328 flat angles P-C4'-P energy: -78.429 tors. eta vs tors. theta energy: -168.965 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1897.356308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.356308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.477367 (E_RNA) where: Base-Base interactions energy: -1360.498 where: short stacking energy: -560.532 Base-Backbone interact. energy: -1.493 local terms energy: -538.486208 where: bonds (distance) C4'-P energy: -92.812 bonds (distance) P-C4' energy: -108.362 flat angles C4'-P-C4' energy: -108.461 flat angles P-C4'-P energy: -81.786 tors. eta vs tors. theta energy: -147.065 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1876.605070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.605070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.460739 (E_RNA) where: Base-Base interactions energy: -1339.082 where: short stacking energy: -570.896 Base-Backbone interact. energy: 7.105 local terms energy: -552.483583 where: bonds (distance) C4'-P energy: -105.638 bonds (distance) P-C4' energy: -109.827 flat angles C4'-P-C4' energy: -106.816 flat angles P-C4'-P energy: -71.771 tors. eta vs tors. theta energy: -158.431 Dist. restrs. and SS energy: 7.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1798.927557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.927557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.099161 (E_RNA) where: Base-Base interactions energy: -1267.905 where: short stacking energy: -516.178 Base-Backbone interact. energy: 1.132 local terms energy: -534.325849 where: bonds (distance) C4'-P energy: -99.737 bonds (distance) P-C4' energy: -95.658 flat angles C4'-P-C4' energy: -120.222 flat angles P-C4'-P energy: -79.973 tors. eta vs tors. theta energy: -138.736 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: 375 Temperature: 1.250000 Total energy: -1697.754238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.754238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.984644 (E_RNA) where: Base-Base interactions energy: -1230.228 where: short stacking energy: -511.020 Base-Backbone interact. energy: -2.059 local terms energy: -473.697607 where: bonds (distance) C4'-P energy: -81.364 bonds (distance) P-C4' energy: -92.551 flat angles C4'-P-C4' energy: -109.959 flat angles P-C4'-P energy: -59.723 tors. eta vs tors. theta energy: -130.101 Dist. restrs. and SS energy: 8.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1540.291134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.291134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.140218 (E_RNA) where: Base-Base interactions energy: -1118.983 where: short stacking energy: -438.577 Base-Backbone interact. energy: -1.177 local terms energy: -423.979347 where: bonds (distance) C4'-P energy: -90.341 bonds (distance) P-C4' energy: -78.980 flat angles C4'-P-C4' energy: -94.501 flat angles P-C4'-P energy: -51.267 tors. eta vs tors. theta energy: -108.891 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1471.692326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.692326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.647625 (E_RNA) where: Base-Base interactions energy: -1044.287 where: short stacking energy: -442.619 Base-Backbone interact. energy: -0.975 local terms energy: -433.384891 where: bonds (distance) C4'-P energy: -83.247 bonds (distance) P-C4' energy: -96.325 flat angles C4'-P-C4' energy: -93.067 flat angles P-C4'-P energy: -51.968 tors. eta vs tors. theta energy: -108.779 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2238.431998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.431998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.793271 (E_RNA) where: Base-Base interactions energy: -1641.376 where: short stacking energy: -656.898 Base-Backbone interact. energy: -4.376 local terms energy: -597.041599 where: bonds (distance) C4'-P energy: -94.944 bonds (distance) P-C4' energy: -117.698 flat angles C4'-P-C4' energy: -128.383 flat angles P-C4'-P energy: -82.959 tors. eta vs tors. theta energy: -173.058 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: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2184.147128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.147128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.468576 (E_RNA) where: Base-Base interactions energy: -1616.753 where: short stacking energy: -642.037 Base-Backbone interact. energy: -2.867 local terms energy: -566.848485 where: bonds (distance) C4'-P energy: -116.518 bonds (distance) P-C4' energy: -86.306 flat angles C4'-P-C4' energy: -126.509 flat angles P-C4'-P energy: -72.889 tors. eta vs tors. theta energy: -164.627 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2098.373186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.373186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.560510 (E_RNA) where: Base-Base interactions energy: -1523.395 where: short stacking energy: -641.501 Base-Backbone interact. energy: -0.110 local terms energy: -582.054657 where: bonds (distance) C4'-P energy: -102.327 bonds (distance) P-C4' energy: -102.002 flat angles C4'-P-C4' energy: -120.617 flat angles P-C4'-P energy: -82.360 tors. eta vs tors. theta energy: -174.749 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2052.853055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.853055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.182221 (E_RNA) where: Base-Base interactions energy: -1457.040 where: short stacking energy: -608.185 Base-Backbone interact. energy: -2.537 local terms energy: -596.605022 where: bonds (distance) C4'-P energy: -106.603 bonds (distance) P-C4' energy: -114.181 flat angles C4'-P-C4' energy: -121.250 flat angles P-C4'-P energy: -86.473 tors. eta vs tors. theta energy: -168.098 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1950.237249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.237249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.069958 (E_RNA) where: Base-Base interactions energy: -1391.406 where: short stacking energy: -578.919 Base-Backbone interact. energy: -1.980 local terms energy: -559.683707 where: bonds (distance) C4'-P energy: -102.575 bonds (distance) P-C4' energy: -115.490 flat angles C4'-P-C4' energy: -114.520 flat angles P-C4'-P energy: -79.219 tors. eta vs tors. theta energy: -147.880 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1846.512321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.512321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.912633 (E_RNA) where: Base-Base interactions energy: -1337.350 where: short stacking energy: -546.870 Base-Backbone interact. energy: -1.509 local terms energy: -518.053948 where: bonds (distance) C4'-P energy: -81.270 bonds (distance) P-C4' energy: -102.966 flat angles C4'-P-C4' energy: -113.207 flat angles P-C4'-P energy: -72.042 tors. eta vs tors. theta energy: -148.570 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: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1791.730221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.730221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.442458 (E_RNA) where: Base-Base interactions energy: -1295.193 where: short stacking energy: -546.950 Base-Backbone interact. energy: 0.218 local terms energy: -500.467289 where: bonds (distance) C4'-P energy: -80.963 bonds (distance) P-C4' energy: -108.410 flat angles C4'-P-C4' energy: -102.741 flat angles P-C4'-P energy: -76.303 tors. eta vs tors. theta energy: -132.050 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1695.509584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.509584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.364503 (E_RNA) where: Base-Base interactions energy: -1190.836 where: short stacking energy: -517.164 Base-Backbone interact. energy: 1.848 local terms energy: -513.376172 where: bonds (distance) C4'-P energy: -103.226 bonds (distance) P-C4' energy: -85.078 flat angles C4'-P-C4' energy: -127.606 flat angles P-C4'-P energy: -66.829 tors. eta vs tors. theta energy: -130.638 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1549.839857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.839857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.998199 (E_RNA) where: Base-Base interactions energy: -1067.236 where: short stacking energy: -460.370 Base-Backbone interact. energy: -0.570 local terms energy: -486.192134 where: bonds (distance) C4'-P energy: -88.434 bonds (distance) P-C4' energy: -99.146 flat angles C4'-P-C4' energy: -110.368 flat angles P-C4'-P energy: -72.032 tors. eta vs tors. theta energy: -116.212 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1443.205904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.205904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.807123 (E_RNA) where: Base-Base interactions energy: -1024.781 where: short stacking energy: -427.928 Base-Backbone interact. energy: 5.053 local terms energy: -438.079225 where: bonds (distance) C4'-P energy: -88.408 bonds (distance) P-C4' energy: -95.533 flat angles C4'-P-C4' energy: -104.932 flat angles P-C4'-P energy: -48.328 tors. eta vs tors. theta energy: -100.878 Dist. restrs. and SS energy: 14.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2212.269908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.269908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.943594 (E_RNA) where: Base-Base interactions energy: -1606.735 where: short stacking energy: -644.173 Base-Backbone interact. energy: -0.467 local terms energy: -609.741853 where: bonds (distance) C4'-P energy: -99.110 bonds (distance) P-C4' energy: -111.423 flat angles C4'-P-C4' energy: -135.061 flat angles P-C4'-P energy: -90.066 tors. eta vs tors. theta energy: -174.081 Dist. restrs. and SS energy: 4.674 (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: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2198.560437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.560437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.543354 (E_RNA) where: Base-Base interactions energy: -1602.216 where: short stacking energy: -641.095 Base-Backbone interact. energy: -4.047 local terms energy: -595.280496 where: bonds (distance) C4'-P energy: -103.307 bonds (distance) P-C4' energy: -118.391 flat angles C4'-P-C4' energy: -119.684 flat angles P-C4'-P energy: -85.445 tors. eta vs tors. theta energy: -168.454 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2135.854872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.854872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.271891 (E_RNA) where: Base-Base interactions energy: -1548.266 where: short stacking energy: -641.924 Base-Backbone interact. energy: -1.409 local terms energy: -590.597090 where: bonds (distance) C4'-P energy: -99.312 bonds (distance) P-C4' energy: -97.242 flat angles C4'-P-C4' energy: -133.221 flat angles P-C4'-P energy: -81.403 tors. eta vs tors. theta energy: -179.419 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2001.782286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.782286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.441246 (E_RNA) where: Base-Base interactions energy: -1458.723 where: short stacking energy: -594.415 Base-Backbone interact. energy: 2.372 local terms energy: -548.091023 where: bonds (distance) C4'-P energy: -91.223 bonds (distance) P-C4' energy: -81.749 flat angles C4'-P-C4' energy: -134.888 flat angles P-C4'-P energy: -81.179 tors. eta vs tors. theta energy: -159.051 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1992.468223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.468223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.447492 (E_RNA) where: Base-Base interactions energy: -1450.655 where: short stacking energy: -621.058 Base-Backbone interact. energy: -1.283 local terms energy: -543.509048 where: bonds (distance) C4'-P energy: -94.573 bonds (distance) P-C4' energy: -83.063 flat angles C4'-P-C4' energy: -110.580 flat angles P-C4'-P energy: -85.972 tors. eta vs tors. theta energy: -169.321 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1915.017846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.017846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.966565 (E_RNA) where: Base-Base interactions energy: -1392.866 where: short stacking energy: -576.039 Base-Backbone interact. energy: -2.378 local terms energy: -530.722723 where: bonds (distance) C4'-P energy: -102.743 bonds (distance) P-C4' energy: -96.956 flat angles C4'-P-C4' energy: -113.102 flat angles P-C4'-P energy: -73.084 tors. eta vs tors. theta energy: -144.838 Dist. restrs. and SS energy: 10.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1774.977338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.977338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.267190 (E_RNA) where: Base-Base interactions energy: -1271.258 where: short stacking energy: -528.420 Base-Backbone interact. energy: -2.417 local terms energy: -502.592290 where: bonds (distance) C4'-P energy: -75.157 bonds (distance) P-C4' energy: -105.264 flat angles C4'-P-C4' energy: -106.500 flat angles P-C4'-P energy: -74.005 tors. eta vs tors. theta energy: -141.667 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: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1707.271845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.271845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.674556 (E_RNA) where: Base-Base interactions energy: -1232.203 where: short stacking energy: -524.436 Base-Backbone interact. energy: -2.056 local terms energy: -478.415491 where: bonds (distance) C4'-P energy: -91.764 bonds (distance) P-C4' energy: -98.409 flat angles C4'-P-C4' energy: -91.827 flat angles P-C4'-P energy: -67.119 tors. eta vs tors. theta energy: -129.296 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1557.496321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.496321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.683825 (E_RNA) where: Base-Base interactions energy: -1079.998 where: short stacking energy: -470.245 Base-Backbone interact. energy: -0.379 local terms energy: -491.307095 where: bonds (distance) C4'-P energy: -97.067 bonds (distance) P-C4' energy: -101.618 flat angles C4'-P-C4' energy: -104.918 flat angles P-C4'-P energy: -66.195 tors. eta vs tors. theta energy: -121.509 Dist. restrs. and SS energy: 14.188 (S_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: 377 Temperature: 1.350000 Total energy: -1455.528579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.528579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.316792 (E_RNA) where: Base-Base interactions energy: -1035.740 where: short stacking energy: -431.928 Base-Backbone interact. energy: -2.056 local terms energy: -426.521278 where: bonds (distance) C4'-P energy: -85.478 bonds (distance) P-C4' energy: -79.004 flat angles C4'-P-C4' energy: -97.406 flat angles P-C4'-P energy: -62.971 tors. eta vs tors. theta energy: -101.662 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2242.588529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.588529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.654088 (E_RNA) where: Base-Base interactions energy: -1628.427 where: short stacking energy: -651.755 Base-Backbone interact. energy: 2.748 local terms energy: -621.975098 where: bonds (distance) C4'-P energy: -113.903 bonds (distance) P-C4' energy: -113.462 flat angles C4'-P-C4' energy: -135.514 flat angles P-C4'-P energy: -84.714 tors. eta vs tors. theta energy: -174.382 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2203.284105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.284105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.880342 (E_RNA) where: Base-Base interactions energy: -1603.328 where: short stacking energy: -636.361 Base-Backbone interact. energy: -4.073 local terms energy: -599.479447 where: bonds (distance) C4'-P energy: -114.255 bonds (distance) P-C4' energy: -109.148 flat angles C4'-P-C4' energy: -129.994 flat angles P-C4'-P energy: -77.299 tors. eta vs tors. theta energy: -168.784 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2127.531280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.531280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.629963 (E_RNA) where: Base-Base interactions energy: -1548.608 where: short stacking energy: -624.202 Base-Backbone interact. energy: -1.537 local terms energy: -581.484952 where: bonds (distance) C4'-P energy: -110.296 bonds (distance) P-C4' energy: -99.572 flat angles C4'-P-C4' energy: -128.309 flat angles P-C4'-P energy: -65.381 tors. eta vs tors. theta energy: -177.927 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: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2009.247868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.247868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.855937 (E_RNA) where: Base-Base interactions energy: -1449.817 where: short stacking energy: -597.061 Base-Backbone interact. energy: -2.467 local terms energy: -559.572135 where: bonds (distance) C4'-P energy: -101.438 bonds (distance) P-C4' energy: -96.606 flat angles C4'-P-C4' energy: -130.032 flat angles P-C4'-P energy: -81.209 tors. eta vs tors. theta energy: -150.287 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: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -2003.867710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.867710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.440056 (E_RNA) where: Base-Base interactions energy: -1454.390 where: short stacking energy: -594.856 Base-Backbone interact. energy: -1.203 local terms energy: -549.847377 where: bonds (distance) C4'-P energy: -92.093 bonds (distance) P-C4' energy: -83.863 flat angles C4'-P-C4' energy: -127.900 flat angles P-C4'-P energy: -82.721 tors. eta vs tors. theta energy: -163.270 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: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1852.023932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.023932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.324382 (E_RNA) where: Base-Base interactions energy: -1337.264 where: short stacking energy: -560.927 Base-Backbone interact. energy: -2.256 local terms energy: -520.804324 where: bonds (distance) C4'-P energy: -104.606 bonds (distance) P-C4' energy: -100.113 flat angles C4'-P-C4' energy: -101.657 flat angles P-C4'-P energy: -64.849 tors. eta vs tors. theta energy: -149.579 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1786.246984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.246984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.345517 (E_RNA) where: Base-Base interactions energy: -1279.859 where: short stacking energy: -535.696 Base-Backbone interact. energy: -0.789 local terms energy: -507.697805 where: bonds (distance) C4'-P energy: -95.424 bonds (distance) P-C4' energy: -88.118 flat angles C4'-P-C4' energy: -110.815 flat angles P-C4'-P energy: -72.073 tors. eta vs tors. theta energy: -141.268 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1714.989601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.989601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.261229 (E_RNA) where: Base-Base interactions energy: -1242.221 where: short stacking energy: -517.336 Base-Backbone interact. energy: -1.221 local terms energy: -481.819348 where: bonds (distance) C4'-P energy: -84.273 bonds (distance) P-C4' energy: -86.482 flat angles C4'-P-C4' energy: -110.083 flat angles P-C4'-P energy: -58.582 tors. eta vs tors. theta energy: -142.398 Dist. restrs. and SS energy: 10.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1592.710604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.710604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.916642 (E_RNA) where: Base-Base interactions energy: -1134.220 where: short stacking energy: -495.335 Base-Backbone interact. energy: -0.176 local terms energy: -466.520616 where: bonds (distance) C4'-P energy: -85.506 bonds (distance) P-C4' energy: -91.844 flat angles C4'-P-C4' energy: -108.198 flat angles P-C4'-P energy: -65.771 tors. eta vs tors. theta energy: -115.202 Dist. restrs. and SS energy: 8.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1425.555622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.555622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.367242 (E_RNA) where: Base-Base interactions energy: -1008.229 where: short stacking energy: -413.034 Base-Backbone interact. energy: 0.105 local terms energy: -434.242908 where: bonds (distance) C4'-P energy: -74.965 bonds (distance) P-C4' energy: -84.469 flat angles C4'-P-C4' energy: -91.654 flat angles P-C4'-P energy: -70.643 tors. eta vs tors. theta energy: -112.512 Dist. restrs. and SS energy: 16.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2234.774511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.774511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.835624 (E_RNA) where: Base-Base interactions energy: -1622.078 where: short stacking energy: -662.296 Base-Backbone interact. energy: -2.638 local terms energy: -614.119411 where: bonds (distance) C4'-P energy: -113.261 bonds (distance) P-C4' energy: -113.166 flat angles C4'-P-C4' energy: -126.244 flat angles P-C4'-P energy: -83.993 tors. eta vs tors. theta energy: -177.456 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2200.040256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.040256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.259650 (E_RNA) where: Base-Base interactions energy: -1600.638 where: short stacking energy: -645.595 Base-Backbone interact. energy: -2.001 local terms energy: -599.621093 where: bonds (distance) C4'-P energy: -105.532 bonds (distance) P-C4' energy: -115.297 flat angles C4'-P-C4' energy: -131.793 flat angles P-C4'-P energy: -78.852 tors. eta vs tors. theta energy: -168.146 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2107.582955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.582955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.627626 (E_RNA) where: Base-Base interactions energy: -1526.677 where: short stacking energy: -625.144 Base-Backbone interact. energy: -1.114 local terms energy: -584.836185 where: bonds (distance) C4'-P energy: -105.589 bonds (distance) P-C4' energy: -102.308 flat angles C4'-P-C4' energy: -117.075 flat angles P-C4'-P energy: -87.075 tors. eta vs tors. theta energy: -172.789 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2068.218473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.218473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.733048 (E_RNA) where: Base-Base interactions energy: -1483.722 where: short stacking energy: -627.993 Base-Backbone interact. energy: -1.405 local terms energy: -584.606047 where: bonds (distance) C4'-P energy: -109.824 bonds (distance) P-C4' energy: -99.648 flat angles C4'-P-C4' energy: -130.481 flat angles P-C4'-P energy: -71.905 tors. eta vs tors. theta energy: -172.748 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: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1984.572248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.572248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.060048 (E_RNA) where: Base-Base interactions energy: -1422.645 where: short stacking energy: -599.627 Base-Backbone interact. energy: 2.650 local terms energy: -566.064852 where: bonds (distance) C4'-P energy: -98.007 bonds (distance) P-C4' energy: -104.930 flat angles C4'-P-C4' energy: -122.211 flat angles P-C4'-P energy: -77.694 tors. eta vs tors. theta energy: -163.223 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1846.195180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.195180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.363832 (E_RNA) where: Base-Base interactions energy: -1350.180 where: short stacking energy: -539.955 Base-Backbone interact. energy: -2.115 local terms energy: -501.069256 where: bonds (distance) C4'-P energy: -84.363 bonds (distance) P-C4' energy: -89.562 flat angles C4'-P-C4' energy: -112.461 flat angles P-C4'-P energy: -70.918 tors. eta vs tors. theta energy: -143.765 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1809.103415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.103415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.658942 (E_RNA) where: Base-Base interactions energy: -1326.497 where: short stacking energy: -565.702 Base-Backbone interact. energy: 0.649 local terms energy: -484.811010 where: bonds (distance) C4'-P energy: -79.423 bonds (distance) P-C4' energy: -94.892 flat angles C4'-P-C4' energy: -101.374 flat angles P-C4'-P energy: -70.172 tors. eta vs tors. theta energy: -138.950 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1706.878774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.878774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.652335 (E_RNA) where: Base-Base interactions energy: -1218.477 where: short stacking energy: -517.926 Base-Backbone interact. energy: -0.209 local terms energy: -499.966210 where: bonds (distance) C4'-P energy: -96.265 bonds (distance) P-C4' energy: -102.096 flat angles C4'-P-C4' energy: -103.655 flat angles P-C4'-P energy: -75.741 tors. eta vs tors. theta energy: -122.210 Dist. restrs. and SS energy: 11.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1535.060548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.060548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.009608 (E_RNA) where: Base-Base interactions energy: -1105.051 where: short stacking energy: -464.127 Base-Backbone interact. energy: 9.002 local terms energy: -447.960586 where: bonds (distance) C4'-P energy: -96.108 bonds (distance) P-C4' energy: -79.025 flat angles C4'-P-C4' energy: -100.048 flat angles P-C4'-P energy: -66.285 tors. eta vs tors. theta energy: -106.494 Dist. restrs. and SS energy: 8.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1436.466645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.466645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.300547 (E_RNA) where: Base-Base interactions energy: -1031.354 where: short stacking energy: -416.727 Base-Backbone interact. energy: 4.010 local terms energy: -418.956775 where: bonds (distance) C4'-P energy: -93.158 bonds (distance) P-C4' energy: -98.407 flat angles C4'-P-C4' energy: -89.078 flat angles P-C4'-P energy: -64.937 tors. eta vs tors. theta energy: -73.377 Dist. restrs. and SS energy: 9.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2233.295678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.295678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.898539 (E_RNA) where: Base-Base interactions energy: -1628.395 where: short stacking energy: -639.898 Base-Backbone interact. energy: -1.373 local terms energy: -608.130434 where: bonds (distance) C4'-P energy: -110.898 bonds (distance) P-C4' energy: -111.658 flat angles C4'-P-C4' energy: -125.135 flat angles P-C4'-P energy: -88.569 tors. eta vs tors. theta energy: -171.871 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2168.878959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.878959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.387533 (E_RNA) where: Base-Base interactions energy: -1582.224 where: short stacking energy: -634.232 Base-Backbone interact. energy: 2.396 local terms energy: -591.559221 where: bonds (distance) C4'-P energy: -113.810 bonds (distance) P-C4' energy: -99.503 flat angles C4'-P-C4' energy: -126.800 flat angles P-C4'-P energy: -81.412 tors. eta vs tors. theta energy: -170.034 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2127.231650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.231650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.186769 (E_RNA) where: Base-Base interactions energy: -1542.282 where: short stacking energy: -642.504 Base-Backbone interact. energy: -2.281 local terms energy: -589.623604 where: bonds (distance) C4'-P energy: -111.045 bonds (distance) P-C4' energy: -102.996 flat angles C4'-P-C4' energy: -120.057 flat angles P-C4'-P energy: -81.034 tors. eta vs tors. theta energy: -174.492 Dist. restrs. and SS energy: 6.955 (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: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2068.868660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.868660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.239862 (E_RNA) where: Base-Base interactions energy: -1493.302 where: short stacking energy: -617.980 Base-Backbone interact. energy: -2.730 local terms energy: -575.208090 where: bonds (distance) C4'-P energy: -109.594 bonds (distance) P-C4' energy: -105.970 flat angles C4'-P-C4' energy: -126.537 flat angles P-C4'-P energy: -69.965 tors. eta vs tors. theta energy: -163.142 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: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1998.112881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.112881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.651111 (E_RNA) where: Base-Base interactions energy: -1442.732 where: short stacking energy: -595.093 Base-Backbone interact. energy: 0.462 local terms energy: -557.381349 where: bonds (distance) C4'-P energy: -94.114 bonds (distance) P-C4' energy: -95.927 flat angles C4'-P-C4' energy: -120.645 flat angles P-C4'-P energy: -78.515 tors. eta vs tors. theta energy: -168.181 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: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1849.927247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.927247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.350872 (E_RNA) where: Base-Base interactions energy: -1319.275 where: short stacking energy: -545.521 Base-Backbone interact. energy: -2.077 local terms energy: -535.998061 where: bonds (distance) C4'-P energy: -82.057 bonds (distance) P-C4' energy: -110.084 flat angles C4'-P-C4' energy: -111.556 flat angles P-C4'-P energy: -82.794 tors. eta vs tors. theta energy: -149.508 Dist. restrs. and SS energy: 7.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1790.796921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.796921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.539196 (E_RNA) where: Base-Base interactions energy: -1316.128 where: short stacking energy: -549.906 Base-Backbone interact. energy: 0.318 local terms energy: -477.729934 where: bonds (distance) C4'-P energy: -86.773 bonds (distance) P-C4' energy: -91.114 flat angles C4'-P-C4' energy: -104.303 flat angles P-C4'-P energy: -64.794 tors. eta vs tors. theta energy: -130.747 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1689.095844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.095844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.619874 (E_RNA) where: Base-Base interactions energy: -1222.537 where: short stacking energy: -516.734 Base-Backbone interact. energy: 0.552 local terms energy: -473.635083 where: bonds (distance) C4'-P energy: -81.602 bonds (distance) P-C4' energy: -84.353 flat angles C4'-P-C4' energy: -105.965 flat angles P-C4'-P energy: -63.871 tors. eta vs tors. theta energy: -137.843 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1557.686363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.686363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.273127 (E_RNA) where: Base-Base interactions energy: -1106.777 where: short stacking energy: -457.611 Base-Backbone interact. energy: -2.546 local terms energy: -453.950451 where: bonds (distance) C4'-P energy: -77.483 bonds (distance) P-C4' energy: -99.185 flat angles C4'-P-C4' energy: -106.637 flat angles P-C4'-P energy: -59.427 tors. eta vs tors. theta energy: -111.219 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1459.754571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.754571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.049699 (E_RNA) where: Base-Base interactions energy: -1047.733 where: short stacking energy: -411.859 Base-Backbone interact. energy: -1.213 local terms energy: -418.102770 where: bonds (distance) C4'-P energy: -88.200 bonds (distance) P-C4' energy: -86.158 flat angles C4'-P-C4' energy: -88.353 flat angles P-C4'-P energy: -51.225 tors. eta vs tors. theta energy: -104.168 Dist. restrs. and SS energy: 7.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2240.959015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.959015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.351940 (E_RNA) where: Base-Base interactions energy: -1635.412 where: short stacking energy: -648.220 Base-Backbone interact. energy: 1.697 local terms energy: -612.636547 where: bonds (distance) C4'-P energy: -107.831 bonds (distance) P-C4' energy: -121.369 flat angles C4'-P-C4' energy: -123.346 flat angles P-C4'-P energy: -91.257 tors. eta vs tors. theta energy: -168.834 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: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2198.125803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.125803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.759989 (E_RNA) where: Base-Base interactions energy: -1610.850 where: short stacking energy: -645.564 Base-Backbone interact. energy: 3.026 local terms energy: -592.935654 where: bonds (distance) C4'-P energy: -110.706 bonds (distance) P-C4' energy: -107.744 flat angles C4'-P-C4' energy: -126.770 flat angles P-C4'-P energy: -79.706 tors. eta vs tors. theta energy: -168.011 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2139.084737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.084737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.585984 (E_RNA) where: Base-Base interactions energy: -1537.035 where: short stacking energy: -651.246 Base-Backbone interact. energy: -2.422 local terms energy: -606.129177 where: bonds (distance) C4'-P energy: -102.468 bonds (distance) P-C4' energy: -105.354 flat angles C4'-P-C4' energy: -132.921 flat angles P-C4'-P energy: -84.987 tors. eta vs tors. theta energy: -180.399 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2074.444829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.444829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.264770 (E_RNA) where: Base-Base interactions energy: -1490.672 where: short stacking energy: -593.577 Base-Backbone interact. energy: -1.326 local terms energy: -584.266538 where: bonds (distance) C4'-P energy: -105.485 bonds (distance) P-C4' energy: -104.752 flat angles C4'-P-C4' energy: -116.959 flat angles P-C4'-P energy: -85.449 tors. eta vs tors. theta energy: -171.622 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1982.771279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.771279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.289945 (E_RNA) where: Base-Base interactions energy: -1416.948 where: short stacking energy: -579.824 Base-Backbone interact. energy: -2.116 local terms energy: -565.225818 where: bonds (distance) C4'-P energy: -107.238 bonds (distance) P-C4' energy: -98.031 flat angles C4'-P-C4' energy: -125.059 flat angles P-C4'-P energy: -79.821 tors. eta vs tors. theta energy: -155.077 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: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1833.852387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.852387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.498021 (E_RNA) where: Base-Base interactions energy: -1307.643 where: short stacking energy: -548.245 Base-Backbone interact. energy: -2.637 local terms energy: -530.218050 where: bonds (distance) C4'-P energy: -97.503 bonds (distance) P-C4' energy: -90.550 flat angles C4'-P-C4' energy: -121.993 flat angles P-C4'-P energy: -75.797 tors. eta vs tors. theta energy: -144.375 Dist. restrs. and SS energy: 6.646 (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: 381 Temperature: 1.200000 Total energy: -1815.009937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.009937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.257667 (E_RNA) where: Base-Base interactions energy: -1299.019 where: short stacking energy: -524.422 Base-Backbone interact. energy: -1.148 local terms energy: -520.090308 where: bonds (distance) C4'-P energy: -90.786 bonds (distance) P-C4' energy: -99.405 flat angles C4'-P-C4' energy: -109.910 flat angles P-C4'-P energy: -77.310 tors. eta vs tors. theta energy: -142.679 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1699.275747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.275747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.133558 (E_RNA) where: Base-Base interactions energy: -1214.738 where: short stacking energy: -507.254 Base-Backbone interact. energy: -1.011 local terms energy: -489.384235 where: bonds (distance) C4'-P energy: -107.185 bonds (distance) P-C4' energy: -89.704 flat angles C4'-P-C4' energy: -96.535 flat angles P-C4'-P energy: -67.605 tors. eta vs tors. theta energy: -128.354 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: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1549.544398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.544398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.911674 (E_RNA) where: Base-Base interactions energy: -1114.424 where: short stacking energy: -464.292 Base-Backbone interact. energy: -0.927 local terms energy: -442.561342 where: bonds (distance) C4'-P energy: -86.122 bonds (distance) P-C4' energy: -94.701 flat angles C4'-P-C4' energy: -99.740 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -111.313 Dist. restrs. and SS energy: 8.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1415.361448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.361448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.766743 (E_RNA) where: Base-Base interactions energy: -999.778 where: short stacking energy: -438.482 Base-Backbone interact. energy: -0.555 local terms energy: -429.434126 where: bonds (distance) C4'-P energy: -88.171 bonds (distance) P-C4' energy: -79.312 flat angles C4'-P-C4' energy: -106.509 flat angles P-C4'-P energy: -57.135 tors. eta vs tors. theta energy: -98.307 Dist. restrs. and SS energy: 14.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2227.114149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.114149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.287716 (E_RNA) where: Base-Base interactions energy: -1629.142 where: short stacking energy: -651.320 Base-Backbone interact. energy: -1.612 local terms energy: -600.534310 where: bonds (distance) C4'-P energy: -123.283 bonds (distance) P-C4' energy: -108.788 flat angles C4'-P-C4' energy: -113.080 flat angles P-C4'-P energy: -86.167 tors. eta vs tors. theta energy: -169.217 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2185.912318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.912318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.391532 (E_RNA) where: Base-Base interactions energy: -1579.750 where: short stacking energy: -635.747 Base-Backbone interact. energy: 0.997 local terms energy: -609.638624 where: bonds (distance) C4'-P energy: -103.259 bonds (distance) P-C4' energy: -116.668 flat angles C4'-P-C4' energy: -130.559 flat angles P-C4'-P energy: -82.777 tors. eta vs tors. theta energy: -176.376 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: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2145.769306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.769306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.892843 (E_RNA) where: Base-Base interactions energy: -1539.206 where: short stacking energy: -650.329 Base-Backbone interact. energy: -3.009 local terms energy: -610.678552 where: bonds (distance) C4'-P energy: -94.068 bonds (distance) P-C4' energy: -113.816 flat angles C4'-P-C4' energy: -130.804 flat angles P-C4'-P energy: -88.344 tors. eta vs tors. theta energy: -183.646 Dist. restrs. and SS energy: 7.124 (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: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2044.094156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.094156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.754010 (E_RNA) where: Base-Base interactions energy: -1479.275 where: short stacking energy: -588.935 Base-Backbone interact. energy: -2.940 local terms energy: -563.538762 where: bonds (distance) C4'-P energy: -100.580 bonds (distance) P-C4' energy: -109.232 flat angles C4'-P-C4' energy: -115.748 flat angles P-C4'-P energy: -80.464 tors. eta vs tors. theta energy: -157.516 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1982.107779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.107779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.615757 (E_RNA) where: Base-Base interactions energy: -1436.522 where: short stacking energy: -601.750 Base-Backbone interact. energy: -1.793 local terms energy: -545.300206 where: bonds (distance) C4'-P energy: -95.665 bonds (distance) P-C4' energy: -101.272 flat angles C4'-P-C4' energy: -121.101 flat angles P-C4'-P energy: -70.827 tors. eta vs tors. theta energy: -156.434 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: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1828.567955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.567955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.971092 (E_RNA) where: Base-Base interactions energy: -1328.538 where: short stacking energy: -558.529 Base-Backbone interact. energy: -0.090 local terms energy: -507.343215 where: bonds (distance) C4'-P energy: -79.927 bonds (distance) P-C4' energy: -107.346 flat angles C4'-P-C4' energy: -121.968 flat angles P-C4'-P energy: -70.049 tors. eta vs tors. theta energy: -128.053 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1808.548180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.548180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.599682 (E_RNA) where: Base-Base interactions energy: -1330.277 where: short stacking energy: -532.164 Base-Backbone interact. energy: 0.540 local terms energy: -487.862904 where: bonds (distance) C4'-P energy: -87.631 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -121.473 flat angles P-C4'-P energy: -73.347 tors. eta vs tors. theta energy: -133.824 Dist. restrs. and SS energy: 9.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1674.529090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.529090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.121590 (E_RNA) where: Base-Base interactions energy: -1193.288 where: short stacking energy: -505.910 Base-Backbone interact. energy: -1.788 local terms energy: -487.045878 where: bonds (distance) C4'-P energy: -100.190 bonds (distance) P-C4' energy: -77.562 flat angles C4'-P-C4' energy: -110.304 flat angles P-C4'-P energy: -73.538 tors. eta vs tors. theta energy: -125.452 Dist. restrs. and SS energy: 7.592 (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: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1555.983061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.983061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.364451 (E_RNA) where: Base-Base interactions energy: -1103.611 where: short stacking energy: -453.803 Base-Backbone interact. energy: -0.852 local terms energy: -459.901756 where: bonds (distance) C4'-P energy: -90.625 bonds (distance) P-C4' energy: -91.788 flat angles C4'-P-C4' energy: -98.475 flat angles P-C4'-P energy: -67.569 tors. eta vs tors. theta energy: -111.445 Dist. restrs. and SS energy: 8.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1437.039729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.039729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.215541 (E_RNA) where: Base-Base interactions energy: -1030.685 where: short stacking energy: -401.540 Base-Backbone interact. energy: -1.278 local terms energy: -419.253038 where: bonds (distance) C4'-P energy: -91.671 bonds (distance) P-C4' energy: -84.506 flat angles C4'-P-C4' energy: -96.703 flat angles P-C4'-P energy: -51.663 tors. eta vs tors. theta energy: -94.710 Dist. restrs. and SS energy: 14.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2255.809510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.809510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.797256 (E_RNA) where: Base-Base interactions energy: -1647.570 where: short stacking energy: -691.019 Base-Backbone interact. energy: -2.363 local terms energy: -611.863712 where: bonds (distance) C4'-P energy: -107.126 bonds (distance) P-C4' energy: -109.814 flat angles C4'-P-C4' energy: -128.489 flat angles P-C4'-P energy: -86.525 tors. eta vs tors. theta energy: -179.909 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2187.749939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.749939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.451219 (E_RNA) where: Base-Base interactions energy: -1593.521 where: short stacking energy: -663.166 Base-Backbone interact. energy: -0.769 local terms energy: -601.161257 where: bonds (distance) C4'-P energy: -104.820 bonds (distance) P-C4' energy: -106.302 flat angles C4'-P-C4' energy: -121.686 flat angles P-C4'-P energy: -87.488 tors. eta vs tors. theta energy: -180.864 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2144.052496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.052496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.156720 (E_RNA) where: Base-Base interactions energy: -1579.316 where: short stacking energy: -636.378 Base-Backbone interact. energy: -2.114 local terms energy: -565.727252 where: bonds (distance) C4'-P energy: -105.117 bonds (distance) P-C4' energy: -91.870 flat angles C4'-P-C4' energy: -126.379 flat angles P-C4'-P energy: -71.642 tors. eta vs tors. theta energy: -170.719 Dist. restrs. and SS energy: 3.104 (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: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2050.384271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.384271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.879718 (E_RNA) where: Base-Base interactions energy: -1469.079 where: short stacking energy: -595.138 Base-Backbone interact. energy: 1.237 local terms energy: -584.037856 where: bonds (distance) C4'-P energy: -102.059 bonds (distance) P-C4' energy: -105.131 flat angles C4'-P-C4' energy: -124.354 flat angles P-C4'-P energy: -90.647 tors. eta vs tors. theta energy: -161.847 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: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1953.313956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.313956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.159569 (E_RNA) where: Base-Base interactions energy: -1428.768 where: short stacking energy: -596.851 Base-Backbone interact. energy: -0.746 local terms energy: -525.646388 where: bonds (distance) C4'-P energy: -94.787 bonds (distance) P-C4' energy: -95.388 flat angles C4'-P-C4' energy: -113.701 flat angles P-C4'-P energy: -67.464 tors. eta vs tors. theta energy: -154.307 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1848.637245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.637245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.141251 (E_RNA) where: Base-Base interactions energy: -1342.676 where: short stacking energy: -562.866 Base-Backbone interact. energy: -2.871 local terms energy: -504.593645 where: bonds (distance) C4'-P energy: -79.972 bonds (distance) P-C4' energy: -86.712 flat angles C4'-P-C4' energy: -117.309 flat angles P-C4'-P energy: -72.824 tors. eta vs tors. theta energy: -147.777 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: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1777.562568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.562568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.578432 (E_RNA) where: Base-Base interactions energy: -1305.299 where: short stacking energy: -540.545 Base-Backbone interact. energy: -1.563 local terms energy: -475.716844 where: bonds (distance) C4'-P energy: -95.571 bonds (distance) P-C4' energy: -78.808 flat angles C4'-P-C4' energy: -99.756 flat angles P-C4'-P energy: -63.975 tors. eta vs tors. theta energy: -137.607 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1690.912343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.912343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.407307 (E_RNA) where: Base-Base interactions energy: -1232.222 where: short stacking energy: -499.908 Base-Backbone interact. energy: -1.121 local terms energy: -465.064863 where: bonds (distance) C4'-P energy: -74.887 bonds (distance) P-C4' energy: -80.024 flat angles C4'-P-C4' energy: -104.426 flat angles P-C4'-P energy: -78.500 tors. eta vs tors. theta energy: -127.227 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1561.712222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.712222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.753430 (E_RNA) where: Base-Base interactions energy: -1149.239 where: short stacking energy: -482.798 Base-Backbone interact. energy: 0.682 local terms energy: -420.196249 where: bonds (distance) C4'-P energy: -83.136 bonds (distance) P-C4' energy: -87.985 flat angles C4'-P-C4' energy: -80.617 flat angles P-C4'-P energy: -50.230 tors. eta vs tors. theta energy: -118.229 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1448.212152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.212152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.171049 (E_RNA) where: Base-Base interactions energy: -1039.804 where: short stacking energy: -416.651 Base-Backbone interact. energy: -1.478 local terms energy: -415.888789 where: bonds (distance) C4'-P energy: -65.543 bonds (distance) P-C4' energy: -104.961 flat angles C4'-P-C4' energy: -93.490 flat angles P-C4'-P energy: -54.876 tors. eta vs tors. theta energy: -97.019 Dist. restrs. and SS energy: 8.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2234.936818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.936818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.085778 (E_RNA) where: Base-Base interactions energy: -1608.636 where: short stacking energy: -653.289 Base-Backbone interact. energy: 0.218 local terms energy: -631.668249 where: bonds (distance) C4'-P energy: -108.634 bonds (distance) P-C4' energy: -122.799 flat angles C4'-P-C4' energy: -132.334 flat angles P-C4'-P energy: -95.782 tors. eta vs tors. theta energy: -172.119 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: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2199.561109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.561109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.962888 (E_RNA) where: Base-Base interactions energy: -1587.119 where: short stacking energy: -659.950 Base-Backbone interact. energy: -1.543 local terms energy: -617.300348 where: bonds (distance) C4'-P energy: -113.554 bonds (distance) P-C4' energy: -112.502 flat angles C4'-P-C4' energy: -122.159 flat angles P-C4'-P energy: -84.108 tors. eta vs tors. theta energy: -184.977 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2139.055028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.055028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.128268 (E_RNA) where: Base-Base interactions energy: -1564.741 where: short stacking energy: -642.313 Base-Backbone interact. energy: -4.460 local terms energy: -572.927096 where: bonds (distance) C4'-P energy: -107.155 bonds (distance) P-C4' energy: -101.035 flat angles C4'-P-C4' energy: -121.818 flat angles P-C4'-P energy: -73.252 tors. eta vs tors. theta energy: -169.667 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: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2036.686815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.686815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.505500 (E_RNA) where: Base-Base interactions energy: -1462.768 where: short stacking energy: -602.958 Base-Backbone interact. energy: 9.228 local terms energy: -585.965696 where: bonds (distance) C4'-P energy: -100.584 bonds (distance) P-C4' energy: -99.258 flat angles C4'-P-C4' energy: -133.454 flat angles P-C4'-P energy: -81.866 tors. eta vs tors. theta energy: -170.805 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1968.645640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.645640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.334364 (E_RNA) where: Base-Base interactions energy: -1416.734 where: short stacking energy: -603.524 Base-Backbone interact. energy: -0.631 local terms energy: -553.969436 where: bonds (distance) C4'-P energy: -98.054 bonds (distance) P-C4' energy: -102.270 flat angles C4'-P-C4' energy: -131.272 flat angles P-C4'-P energy: -69.605 tors. eta vs tors. theta energy: -152.768 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1880.392967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.392967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.529729 (E_RNA) where: Base-Base interactions energy: -1354.348 where: short stacking energy: -556.144 Base-Backbone interact. energy: -2.063 local terms energy: -526.119329 where: bonds (distance) C4'-P energy: -106.266 bonds (distance) P-C4' energy: -101.146 flat angles C4'-P-C4' energy: -104.691 flat angles P-C4'-P energy: -71.014 tors. eta vs tors. theta energy: -143.002 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1795.030785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.030785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.901570 (E_RNA) where: Base-Base interactions energy: -1293.067 where: short stacking energy: -534.360 Base-Backbone interact. energy: -1.320 local terms energy: -511.515105 where: bonds (distance) C4'-P energy: -107.379 bonds (distance) P-C4' energy: -93.046 flat angles C4'-P-C4' energy: -108.373 flat angles P-C4'-P energy: -58.806 tors. eta vs tors. theta energy: -143.911 Dist. restrs. and SS energy: 10.871 (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: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1715.006771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.006771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.007546 (E_RNA) where: Base-Base interactions energy: -1229.420 where: short stacking energy: -521.271 Base-Backbone interact. energy: -2.625 local terms energy: -490.962769 where: bonds (distance) C4'-P energy: -86.483 bonds (distance) P-C4' energy: -89.219 flat angles C4'-P-C4' energy: -110.736 flat angles P-C4'-P energy: -79.160 tors. eta vs tors. theta energy: -125.364 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1513.206678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.206678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.677387 (E_RNA) where: Base-Base interactions energy: -1078.921 where: short stacking energy: -466.543 Base-Backbone interact. energy: -0.956 local terms energy: -442.800999 where: bonds (distance) C4'-P energy: -75.544 bonds (distance) P-C4' energy: -102.766 flat angles C4'-P-C4' energy: -95.632 flat angles P-C4'-P energy: -53.062 tors. eta vs tors. theta energy: -115.797 Dist. restrs. and SS energy: 9.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1450.646500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.646500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.945326 (E_RNA) where: Base-Base interactions energy: -1038.448 where: short stacking energy: -434.953 Base-Backbone interact. energy: -1.064 local terms energy: -419.433279 where: bonds (distance) C4'-P energy: -75.782 bonds (distance) P-C4' energy: -83.306 flat angles C4'-P-C4' energy: -101.066 flat angles P-C4'-P energy: -59.029 tors. eta vs tors. theta energy: -100.251 Dist. restrs. and SS energy: 8.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2220.773384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.773384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.534357 (E_RNA) where: Base-Base interactions energy: -1623.281 where: short stacking energy: -652.301 Base-Backbone interact. energy: -1.048 local terms energy: -602.205579 where: bonds (distance) C4'-P energy: -101.291 bonds (distance) P-C4' energy: -109.121 flat angles C4'-P-C4' energy: -126.965 flat angles P-C4'-P energy: -95.205 tors. eta vs tors. theta energy: -169.624 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: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2203.452163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.452163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.782915 (E_RNA) where: Base-Base interactions energy: -1618.773 where: short stacking energy: -639.387 Base-Backbone interact. energy: -2.442 local terms energy: -584.568222 where: bonds (distance) C4'-P energy: -107.284 bonds (distance) P-C4' energy: -103.483 flat angles C4'-P-C4' energy: -121.352 flat angles P-C4'-P energy: -79.725 tors. eta vs tors. theta energy: -172.723 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2122.662567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.662567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.614099 (E_RNA) where: Base-Base interactions energy: -1549.097 where: short stacking energy: -650.754 Base-Backbone interact. energy: 1.551 local terms energy: -582.068507 where: bonds (distance) C4'-P energy: -92.324 bonds (distance) P-C4' energy: -107.198 flat angles C4'-P-C4' energy: -123.875 flat angles P-C4'-P energy: -79.443 tors. eta vs tors. theta energy: -179.229 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2037.121707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.121707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.902723 (E_RNA) where: Base-Base interactions energy: -1473.668 where: short stacking energy: -609.199 Base-Backbone interact. energy: 1.059 local terms energy: -568.293826 where: bonds (distance) C4'-P energy: -99.272 bonds (distance) P-C4' energy: -100.773 flat angles C4'-P-C4' energy: -117.011 flat angles P-C4'-P energy: -82.168 tors. eta vs tors. theta energy: -169.070 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: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1920.493717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.493717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.190950 (E_RNA) where: Base-Base interactions energy: -1373.555 where: short stacking energy: -565.606 Base-Backbone interact. energy: -2.167 local terms energy: -546.469498 where: bonds (distance) C4'-P energy: -93.017 bonds (distance) P-C4' energy: -103.684 flat angles C4'-P-C4' energy: -114.943 flat angles P-C4'-P energy: -77.976 tors. eta vs tors. theta energy: -156.849 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: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1863.207527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.207527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.052726 (E_RNA) where: Base-Base interactions energy: -1342.660 where: short stacking energy: -546.415 Base-Backbone interact. energy: -2.790 local terms energy: -520.602756 where: bonds (distance) C4'-P energy: -95.880 bonds (distance) P-C4' energy: -99.815 flat angles C4'-P-C4' energy: -108.692 flat angles P-C4'-P energy: -69.355 tors. eta vs tors. theta energy: -146.860 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1788.122540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.122540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.910245 (E_RNA) where: Base-Base interactions energy: -1298.213 where: short stacking energy: -494.154 Base-Backbone interact. energy: 1.390 local terms energy: -499.087580 where: bonds (distance) C4'-P energy: -94.659 bonds (distance) P-C4' energy: -101.775 flat angles C4'-P-C4' energy: -112.898 flat angles P-C4'-P energy: -65.983 tors. eta vs tors. theta energy: -123.772 Dist. restrs. and SS energy: 7.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1715.505862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.505862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.341840 (E_RNA) where: Base-Base interactions energy: -1229.512 where: short stacking energy: -510.061 Base-Backbone interact. energy: 1.951 local terms energy: -490.780448 where: bonds (distance) C4'-P energy: -84.761 bonds (distance) P-C4' energy: -93.859 flat angles C4'-P-C4' energy: -115.746 flat angles P-C4'-P energy: -63.459 tors. eta vs tors. theta energy: -132.956 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1555.354320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.354320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.401492 (E_RNA) where: Base-Base interactions energy: -1115.118 where: short stacking energy: -462.736 Base-Backbone interact. energy: -1.355 local terms energy: -449.928457 where: bonds (distance) C4'-P energy: -69.357 bonds (distance) P-C4' energy: -102.049 flat angles C4'-P-C4' energy: -104.717 flat angles P-C4'-P energy: -51.491 tors. eta vs tors. theta energy: -122.314 Dist. restrs. and SS energy: 11.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1435.057228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.057228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.547795 (E_RNA) where: Base-Base interactions energy: -1028.395 where: short stacking energy: -423.486 Base-Backbone interact. energy: -3.695 local terms energy: -410.457900 where: bonds (distance) C4'-P energy: -79.378 bonds (distance) P-C4' energy: -84.998 flat angles C4'-P-C4' energy: -99.821 flat angles P-C4'-P energy: -51.586 tors. eta vs tors. theta energy: -94.675 Dist. restrs. and SS energy: 7.491 (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: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2228.716704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.716704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.842802 (E_RNA) where: Base-Base interactions energy: -1639.457 where: short stacking energy: -653.320 Base-Backbone interact. energy: -0.625 local terms energy: -590.760761 where: bonds (distance) C4'-P energy: -107.570 bonds (distance) P-C4' energy: -111.130 flat angles C4'-P-C4' energy: -122.975 flat angles P-C4'-P energy: -65.934 tors. eta vs tors. theta energy: -183.151 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2193.345200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.345200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.870013 (E_RNA) where: Base-Base interactions energy: -1603.380 where: short stacking energy: -650.007 Base-Backbone interact. energy: -1.174 local terms energy: -592.315813 where: bonds (distance) C4'-P energy: -118.191 bonds (distance) P-C4' energy: -111.723 flat angles C4'-P-C4' energy: -119.059 flat angles P-C4'-P energy: -75.379 tors. eta vs tors. theta energy: -167.963 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2128.127211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.127211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.523083 (E_RNA) where: Base-Base interactions energy: -1532.328 where: short stacking energy: -626.036 Base-Backbone interact. energy: -2.216 local terms energy: -599.979176 where: bonds (distance) C4'-P energy: -101.051 bonds (distance) P-C4' energy: -104.953 flat angles C4'-P-C4' energy: -127.966 flat angles P-C4'-P energy: -90.699 tors. eta vs tors. theta energy: -175.310 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2049.389020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.389020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.997635 (E_RNA) where: Base-Base interactions energy: -1475.968 where: short stacking energy: -625.062 Base-Backbone interact. energy: 0.903 local terms energy: -576.932476 where: bonds (distance) C4'-P energy: -101.006 bonds (distance) P-C4' energy: -90.864 flat angles C4'-P-C4' energy: -131.619 flat angles P-C4'-P energy: -87.168 tors. eta vs tors. theta energy: -166.276 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1917.816227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.816227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.296302 (E_RNA) where: Base-Base interactions energy: -1378.592 where: short stacking energy: -568.962 Base-Backbone interact. energy: 0.014 local terms energy: -541.719049 where: bonds (distance) C4'-P energy: -86.358 bonds (distance) P-C4' energy: -106.051 flat angles C4'-P-C4' energy: -100.152 flat angles P-C4'-P energy: -92.004 tors. eta vs tors. theta energy: -157.154 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: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1887.610841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.610841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.934018 (E_RNA) where: Base-Base interactions energy: -1360.560 where: short stacking energy: -548.806 Base-Backbone interact. energy: -1.016 local terms energy: -529.357298 where: bonds (distance) C4'-P energy: -99.788 bonds (distance) P-C4' energy: -82.652 flat angles C4'-P-C4' energy: -114.002 flat angles P-C4'-P energy: -79.459 tors. eta vs tors. theta energy: -153.456 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1794.920475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.920475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.782571 (E_RNA) where: Base-Base interactions energy: -1325.058 where: short stacking energy: -520.339 Base-Backbone interact. energy: 0.439 local terms energy: -478.163090 where: bonds (distance) C4'-P energy: -93.440 bonds (distance) P-C4' energy: -88.589 flat angles C4'-P-C4' energy: -100.850 flat angles P-C4'-P energy: -64.822 tors. eta vs tors. theta energy: -130.461 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1700.071433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.071433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.216187 (E_RNA) where: Base-Base interactions energy: -1241.788 where: short stacking energy: -529.187 Base-Backbone interact. energy: 1.327 local terms energy: -464.754719 where: bonds (distance) C4'-P energy: -61.894 bonds (distance) P-C4' energy: -91.585 flat angles C4'-P-C4' energy: -107.373 flat angles P-C4'-P energy: -76.134 tors. eta vs tors. theta energy: -127.768 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1550.582955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.582955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.918358 (E_RNA) where: Base-Base interactions energy: -1116.176 where: short stacking energy: -456.924 Base-Backbone interact. energy: -2.786 local terms energy: -441.956193 where: bonds (distance) C4'-P energy: -87.899 bonds (distance) P-C4' energy: -96.608 flat angles C4'-P-C4' energy: -99.070 flat angles P-C4'-P energy: -55.191 tors. eta vs tors. theta energy: -103.189 Dist. restrs. and SS energy: 10.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1479.086804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.086804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.305719 (E_RNA) where: Base-Base interactions energy: -1033.571 where: short stacking energy: -419.462 Base-Backbone interact. energy: -1.279 local terms energy: -454.455716 where: bonds (distance) C4'-P energy: -103.403 bonds (distance) P-C4' energy: -101.306 flat angles C4'-P-C4' energy: -86.866 flat angles P-C4'-P energy: -62.339 tors. eta vs tors. theta energy: -100.542 Dist. restrs. and SS energy: 10.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2265.000824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.000824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.225762 (E_RNA) where: Base-Base interactions energy: -1644.002 where: short stacking energy: -654.352 Base-Backbone interact. energy: -3.239 local terms energy: -619.985121 where: bonds (distance) C4'-P energy: -112.871 bonds (distance) P-C4' energy: -114.374 flat angles C4'-P-C4' energy: -134.499 flat angles P-C4'-P energy: -84.733 tors. eta vs tors. theta energy: -173.508 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2211.070228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.070228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.650730 (E_RNA) where: Base-Base interactions energy: -1615.196 where: short stacking energy: -658.054 Base-Backbone interact. energy: -3.160 local terms energy: -597.295688 where: bonds (distance) C4'-P energy: -105.874 bonds (distance) P-C4' energy: -106.610 flat angles C4'-P-C4' energy: -117.167 flat angles P-C4'-P energy: -98.033 tors. eta vs tors. theta energy: -169.612 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2144.282764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.282764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.691944 (E_RNA) where: Base-Base interactions energy: -1566.373 where: short stacking energy: -644.556 Base-Backbone interact. energy: 3.089 local terms energy: -588.408043 where: bonds (distance) C4'-P energy: -100.308 bonds (distance) P-C4' energy: -95.784 flat angles C4'-P-C4' energy: -134.327 flat angles P-C4'-P energy: -83.010 tors. eta vs tors. theta energy: -174.979 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2084.229171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.229171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.274664 (E_RNA) where: Base-Base interactions energy: -1509.750 where: short stacking energy: -619.637 Base-Backbone interact. energy: 1.580 local terms energy: -580.104700 where: bonds (distance) C4'-P energy: -107.487 bonds (distance) P-C4' energy: -93.487 flat angles C4'-P-C4' energy: -120.562 flat angles P-C4'-P energy: -87.178 tors. eta vs tors. theta energy: -171.391 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: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1949.888005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.888005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.587895 (E_RNA) where: Base-Base interactions energy: -1412.170 where: short stacking energy: -582.618 Base-Backbone interact. energy: 0.338 local terms energy: -540.755748 where: bonds (distance) C4'-P energy: -103.125 bonds (distance) P-C4' energy: -102.513 flat angles C4'-P-C4' energy: -108.232 flat angles P-C4'-P energy: -72.695 tors. eta vs tors. theta energy: -154.190 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1872.997703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.997703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.438985 (E_RNA) where: Base-Base interactions energy: -1351.754 where: short stacking energy: -556.224 Base-Backbone interact. energy: 3.772 local terms energy: -529.457123 where: bonds (distance) C4'-P energy: -99.389 bonds (distance) P-C4' energy: -98.238 flat angles C4'-P-C4' energy: -113.955 flat angles P-C4'-P energy: -73.878 tors. eta vs tors. theta energy: -143.997 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1829.133758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.133758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.846500 (E_RNA) where: Base-Base interactions energy: -1371.419 where: short stacking energy: -549.492 Base-Backbone interact. energy: -0.070 local terms energy: -465.358151 where: bonds (distance) C4'-P energy: -80.844 bonds (distance) P-C4' energy: -73.402 flat angles C4'-P-C4' energy: -105.381 flat angles P-C4'-P energy: -65.742 tors. eta vs tors. theta energy: -139.989 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1704.877997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.877997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.463652 (E_RNA) where: Base-Base interactions energy: -1244.474 where: short stacking energy: -507.710 Base-Backbone interact. energy: -2.618 local terms energy: -462.371732 where: bonds (distance) C4'-P energy: -91.566 bonds (distance) P-C4' energy: -92.637 flat angles C4'-P-C4' energy: -103.130 flat angles P-C4'-P energy: -56.496 tors. eta vs tors. theta energy: -118.543 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1560.443794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.443794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.211098 (E_RNA) where: Base-Base interactions energy: -1118.492 where: short stacking energy: -488.831 Base-Backbone interact. energy: 0.373 local terms energy: -451.092033 where: bonds (distance) C4'-P energy: -80.769 bonds (distance) P-C4' energy: -90.340 flat angles C4'-P-C4' energy: -98.236 flat angles P-C4'-P energy: -69.721 tors. eta vs tors. theta energy: -112.026 Dist. restrs. and SS energy: 8.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1439.781358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.781358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.807709 (E_RNA) where: Base-Base interactions energy: -1007.929 where: short stacking energy: -405.349 Base-Backbone interact. energy: -2.611 local terms energy: -443.268397 where: bonds (distance) C4'-P energy: -95.085 bonds (distance) P-C4' energy: -93.048 flat angles C4'-P-C4' energy: -104.599 flat angles P-C4'-P energy: -63.484 tors. eta vs tors. theta energy: -87.052 Dist. restrs. and SS energy: 14.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2274.672490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.672490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.486710 (E_RNA) where: Base-Base interactions energy: -1677.491 where: short stacking energy: -686.311 Base-Backbone interact. energy: -3.532 local terms energy: -595.464328 where: bonds (distance) C4'-P energy: -109.617 bonds (distance) P-C4' energy: -94.284 flat angles C4'-P-C4' energy: -128.031 flat angles P-C4'-P energy: -84.702 tors. eta vs tors. theta energy: -178.829 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2206.172627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.172627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.269697 (E_RNA) where: Base-Base interactions energy: -1598.451 where: short stacking energy: -645.567 Base-Backbone interact. energy: -0.804 local terms energy: -612.015249 where: bonds (distance) C4'-P energy: -110.457 bonds (distance) P-C4' energy: -116.688 flat angles C4'-P-C4' energy: -125.259 flat angles P-C4'-P energy: -82.179 tors. eta vs tors. theta energy: -177.432 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2122.604419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.604419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.961764 (E_RNA) where: Base-Base interactions energy: -1533.421 where: short stacking energy: -638.845 Base-Backbone interact. energy: -2.846 local terms energy: -590.694686 where: bonds (distance) C4'-P energy: -97.192 bonds (distance) P-C4' energy: -104.864 flat angles C4'-P-C4' energy: -121.046 flat angles P-C4'-P energy: -85.277 tors. eta vs tors. theta energy: -182.316 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2050.205571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.205571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.662705 (E_RNA) where: Base-Base interactions energy: -1473.274 where: short stacking energy: -607.715 Base-Backbone interact. energy: 0.813 local terms energy: -579.201812 where: bonds (distance) C4'-P energy: -107.086 bonds (distance) P-C4' energy: -115.509 flat angles C4'-P-C4' energy: -116.837 flat angles P-C4'-P energy: -84.237 tors. eta vs tors. theta energy: -155.532 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: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1962.434862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.434862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.919956 (E_RNA) where: Base-Base interactions energy: -1399.782 where: short stacking energy: -581.523 Base-Backbone interact. energy: -0.658 local terms energy: -564.479111 where: bonds (distance) C4'-P energy: -97.553 bonds (distance) P-C4' energy: -109.522 flat angles C4'-P-C4' energy: -117.651 flat angles P-C4'-P energy: -73.615 tors. eta vs tors. theta energy: -166.137 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1910.635637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.635637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.116895 (E_RNA) where: Base-Base interactions energy: -1371.143 where: short stacking energy: -573.718 Base-Backbone interact. energy: -0.841 local terms energy: -543.132061 where: bonds (distance) C4'-P energy: -93.031 bonds (distance) P-C4' energy: -111.452 flat angles C4'-P-C4' energy: -116.156 flat angles P-C4'-P energy: -65.661 tors. eta vs tors. theta energy: -156.832 Dist. restrs. and SS energy: 4.481 (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: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1824.770581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.770581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.385701 (E_RNA) where: Base-Base interactions energy: -1335.331 where: short stacking energy: -533.178 Base-Backbone interact. energy: -2.160 local terms energy: -493.894211 where: bonds (distance) C4'-P energy: -90.893 bonds (distance) P-C4' energy: -77.178 flat angles C4'-P-C4' energy: -120.119 flat angles P-C4'-P energy: -72.147 tors. eta vs tors. theta energy: -133.556 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1717.237124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.237124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.832896 (E_RNA) where: Base-Base interactions energy: -1245.322 where: short stacking energy: -536.030 Base-Backbone interact. energy: 0.724 local terms energy: -477.235099 where: bonds (distance) C4'-P energy: -77.717 bonds (distance) P-C4' energy: -88.002 flat angles C4'-P-C4' energy: -106.962 flat angles P-C4'-P energy: -76.103 tors. eta vs tors. theta energy: -128.452 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: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1568.855957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.855957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.426879 (E_RNA) where: Base-Base interactions energy: -1100.431 where: short stacking energy: -440.457 Base-Backbone interact. energy: -2.813 local terms energy: -470.182834 where: bonds (distance) C4'-P energy: -84.581 bonds (distance) P-C4' energy: -97.158 flat angles C4'-P-C4' energy: -107.342 flat angles P-C4'-P energy: -79.311 tors. eta vs tors. theta energy: -101.790 Dist. restrs. and SS energy: 4.571 (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: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1423.583471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.583471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.076307 (E_RNA) where: Base-Base interactions energy: -1000.843 where: short stacking energy: -405.419 Base-Backbone interact. energy: -0.320 local terms energy: -435.912859 where: bonds (distance) C4'-P energy: -82.263 bonds (distance) P-C4' energy: -84.505 flat angles C4'-P-C4' energy: -97.103 flat angles P-C4'-P energy: -67.164 tors. eta vs tors. theta energy: -104.878 Dist. restrs. and SS energy: 13.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2228.386210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.386210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.127560 (E_RNA) where: Base-Base interactions energy: -1618.724 where: short stacking energy: -652.723 Base-Backbone interact. energy: -2.400 local terms energy: -610.003797 where: bonds (distance) C4'-P energy: -106.050 bonds (distance) P-C4' energy: -112.727 flat angles C4'-P-C4' energy: -128.630 flat angles P-C4'-P energy: -88.249 tors. eta vs tors. theta energy: -174.348 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2194.772720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.772720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.232788 (E_RNA) where: Base-Base interactions energy: -1589.153 where: short stacking energy: -646.256 Base-Backbone interact. energy: -1.741 local terms energy: -609.338268 where: bonds (distance) C4'-P energy: -116.371 bonds (distance) P-C4' energy: -115.795 flat angles C4'-P-C4' energy: -122.660 flat angles P-C4'-P energy: -80.417 tors. eta vs tors. theta energy: -174.095 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2129.026749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.026749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.076854 (E_RNA) where: Base-Base interactions energy: -1546.146 where: short stacking energy: -630.732 Base-Backbone interact. energy: -3.764 local terms energy: -585.167689 where: bonds (distance) C4'-P energy: -96.619 bonds (distance) P-C4' energy: -121.144 flat angles C4'-P-C4' energy: -123.076 flat angles P-C4'-P energy: -74.867 tors. eta vs tors. theta energy: -169.462 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2062.666401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.666401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.083383 (E_RNA) where: Base-Base interactions energy: -1495.491 where: short stacking energy: -615.279 Base-Backbone interact. energy: 1.790 local terms energy: -573.382494 where: bonds (distance) C4'-P energy: -111.491 bonds (distance) P-C4' energy: -100.753 flat angles C4'-P-C4' energy: -121.953 flat angles P-C4'-P energy: -78.543 tors. eta vs tors. theta energy: -160.643 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1969.408340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.408340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.531274 (E_RNA) where: Base-Base interactions energy: -1402.201 where: short stacking energy: -592.741 Base-Backbone interact. energy: 1.092 local terms energy: -570.422417 where: bonds (distance) C4'-P energy: -92.637 bonds (distance) P-C4' energy: -105.006 flat angles C4'-P-C4' energy: -126.176 flat angles P-C4'-P energy: -72.877 tors. eta vs tors. theta energy: -173.726 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1888.571555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.571555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.107328 (E_RNA) where: Base-Base interactions energy: -1345.409 where: short stacking energy: -564.421 Base-Backbone interact. energy: -0.847 local terms energy: -544.851130 where: bonds (distance) C4'-P energy: -102.311 bonds (distance) P-C4' energy: -89.707 flat angles C4'-P-C4' energy: -116.409 flat angles P-C4'-P energy: -76.083 tors. eta vs tors. theta energy: -160.342 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1802.937520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.937520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.704318 (E_RNA) where: Base-Base interactions energy: -1302.731 where: short stacking energy: -520.405 Base-Backbone interact. energy: -3.736 local terms energy: -505.236974 where: bonds (distance) C4'-P energy: -94.743 bonds (distance) P-C4' energy: -93.693 flat angles C4'-P-C4' energy: -111.665 flat angles P-C4'-P energy: -72.569 tors. eta vs tors. theta energy: -132.567 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: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1667.121504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.121504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.503952 (E_RNA) where: Base-Base interactions energy: -1195.583 where: short stacking energy: -506.721 Base-Backbone interact. energy: 1.378 local terms energy: -478.298875 where: bonds (distance) C4'-P energy: -83.856 bonds (distance) P-C4' energy: -99.740 flat angles C4'-P-C4' energy: -111.392 flat angles P-C4'-P energy: -57.676 tors. eta vs tors. theta energy: -125.634 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: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1580.021835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.021835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.921219 (E_RNA) where: Base-Base interactions energy: -1120.010 where: short stacking energy: -466.520 Base-Backbone interact. energy: -1.370 local terms energy: -463.541270 where: bonds (distance) C4'-P energy: -77.959 bonds (distance) P-C4' energy: -94.654 flat angles C4'-P-C4' energy: -97.713 flat angles P-C4'-P energy: -85.415 tors. eta vs tors. theta energy: -107.801 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: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1457.419143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.419143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.586807 (E_RNA) where: Base-Base interactions energy: -1037.008 where: short stacking energy: -439.726 Base-Backbone interact. energy: 1.618 local terms energy: -437.197157 where: bonds (distance) C4'-P energy: -82.375 bonds (distance) P-C4' energy: -96.141 flat angles C4'-P-C4' energy: -106.247 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -106.360 Dist. restrs. and SS energy: 15.168 (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: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2217.905466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.905466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.036972 (E_RNA) where: Base-Base interactions energy: -1625.784 where: short stacking energy: -647.017 Base-Backbone interact. energy: -6.230 local terms energy: -588.023272 where: bonds (distance) C4'-P energy: -108.758 bonds (distance) P-C4' energy: -106.095 flat angles C4'-P-C4' energy: -115.168 flat angles P-C4'-P energy: -84.081 tors. eta vs tors. theta energy: -173.922 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2152.037078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.037078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.248494 (E_RNA) where: Base-Base interactions energy: -1578.203 where: short stacking energy: -640.100 Base-Backbone interact. energy: 0.015 local terms energy: -579.060492 where: bonds (distance) C4'-P energy: -103.786 bonds (distance) P-C4' energy: -110.932 flat angles C4'-P-C4' energy: -122.800 flat angles P-C4'-P energy: -80.497 tors. eta vs tors. theta energy: -161.045 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2117.022679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.022679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.433361 (E_RNA) where: Base-Base interactions energy: -1520.491 where: short stacking energy: -625.961 Base-Backbone interact. energy: -3.266 local terms energy: -599.677010 where: bonds (distance) C4'-P energy: -101.475 bonds (distance) P-C4' energy: -113.769 flat angles C4'-P-C4' energy: -127.335 flat angles P-C4'-P energy: -86.154 tors. eta vs tors. theta energy: -170.944 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2088.611825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.611825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.015065 (E_RNA) where: Base-Base interactions energy: -1493.360 where: short stacking energy: -630.633 Base-Backbone interact. energy: -2.599 local terms energy: -595.056723 where: bonds (distance) C4'-P energy: -114.139 bonds (distance) P-C4' energy: -103.412 flat angles C4'-P-C4' energy: -129.837 flat angles P-C4'-P energy: -78.453 tors. eta vs tors. theta energy: -169.216 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1943.766235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.766235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.494832 (E_RNA) where: Base-Base interactions energy: -1391.016 where: short stacking energy: -589.770 Base-Backbone interact. energy: -1.723 local terms energy: -555.755961 where: bonds (distance) C4'-P energy: -89.662 bonds (distance) P-C4' energy: -104.527 flat angles C4'-P-C4' energy: -115.672 flat angles P-C4'-P energy: -85.244 tors. eta vs tors. theta energy: -160.651 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: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1898.713415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.713415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.663159 (E_RNA) where: Base-Base interactions energy: -1382.900 where: short stacking energy: -572.489 Base-Backbone interact. energy: -1.388 local terms energy: -516.375489 where: bonds (distance) C4'-P energy: -88.141 bonds (distance) P-C4' energy: -96.317 flat angles C4'-P-C4' energy: -118.883 flat angles P-C4'-P energy: -66.283 tors. eta vs tors. theta energy: -146.751 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: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1885.571708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.571708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.026434 (E_RNA) where: Base-Base interactions energy: -1388.826 where: short stacking energy: -580.468 Base-Backbone interact. energy: -0.887 local terms energy: -512.313177 where: bonds (distance) C4'-P energy: -81.890 bonds (distance) P-C4' energy: -105.811 flat angles C4'-P-C4' energy: -113.503 flat angles P-C4'-P energy: -62.667 tors. eta vs tors. theta energy: -148.441 Dist. restrs. and SS energy: 16.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1713.116530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.116530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.073891 (E_RNA) where: Base-Base interactions energy: -1232.588 where: short stacking energy: -506.483 Base-Backbone interact. energy: -0.235 local terms energy: -485.251160 where: bonds (distance) C4'-P energy: -89.152 bonds (distance) P-C4' energy: -98.068 flat angles C4'-P-C4' energy: -116.776 flat angles P-C4'-P energy: -58.930 tors. eta vs tors. theta energy: -122.325 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1586.569668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.569668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.656622 (E_RNA) where: Base-Base interactions energy: -1114.425 where: short stacking energy: -462.383 Base-Backbone interact. energy: 2.770 local terms energy: -478.001831 where: bonds (distance) C4'-P energy: -100.707 bonds (distance) P-C4' energy: -82.467 flat angles C4'-P-C4' energy: -104.453 flat angles P-C4'-P energy: -72.177 tors. eta vs tors. theta energy: -118.198 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1406.405386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.405386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.712680 (E_RNA) where: Base-Base interactions energy: -1010.551 where: short stacking energy: -442.872 Base-Backbone interact. energy: -2.887 local terms energy: -413.274467 where: bonds (distance) C4'-P energy: -86.509 bonds (distance) P-C4' energy: -86.107 flat angles C4'-P-C4' energy: -93.510 flat angles P-C4'-P energy: -50.823 tors. eta vs tors. theta energy: -96.325 Dist. restrs. and SS energy: 20.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2240.972284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.972284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.290912 (E_RNA) where: Base-Base interactions energy: -1623.805 where: short stacking energy: -665.856 Base-Backbone interact. energy: 2.519 local terms energy: -621.004563 where: bonds (distance) C4'-P energy: -119.063 bonds (distance) P-C4' energy: -104.294 flat angles C4'-P-C4' energy: -127.809 flat angles P-C4'-P energy: -92.979 tors. eta vs tors. theta energy: -176.860 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: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2168.514276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.514276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.490626 (E_RNA) where: Base-Base interactions energy: -1570.354 where: short stacking energy: -644.379 Base-Backbone interact. energy: -2.990 local terms energy: -598.146094 where: bonds (distance) C4'-P energy: -107.009 bonds (distance) P-C4' energy: -103.420 flat angles C4'-P-C4' energy: -134.195 flat angles P-C4'-P energy: -88.221 tors. eta vs tors. theta energy: -165.301 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2130.516627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.516627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.931937 (E_RNA) where: Base-Base interactions energy: -1563.740 where: short stacking energy: -626.878 Base-Backbone interact. energy: 1.999 local terms energy: -574.190721 where: bonds (distance) C4'-P energy: -103.942 bonds (distance) P-C4' energy: -107.897 flat angles C4'-P-C4' energy: -121.517 flat angles P-C4'-P energy: -69.965 tors. eta vs tors. theta energy: -170.870 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2067.137066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.137066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.389781 (E_RNA) where: Base-Base interactions energy: -1491.219 where: short stacking energy: -608.317 Base-Backbone interact. energy: -0.075 local terms energy: -578.095983 where: bonds (distance) C4'-P energy: -86.762 bonds (distance) P-C4' energy: -113.348 flat angles C4'-P-C4' energy: -127.367 flat angles P-C4'-P energy: -80.590 tors. eta vs tors. theta energy: -170.030 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1952.616471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.616471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.159931 (E_RNA) where: Base-Base interactions energy: -1396.164 where: short stacking energy: -584.917 Base-Backbone interact. energy: 0.973 local terms energy: -559.969276 where: bonds (distance) C4'-P energy: -91.962 bonds (distance) P-C4' energy: -106.510 flat angles C4'-P-C4' energy: -121.212 flat angles P-C4'-P energy: -81.978 tors. eta vs tors. theta energy: -158.308 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1950.597588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.597588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.602317 (E_RNA) where: Base-Base interactions energy: -1405.297 where: short stacking energy: -588.151 Base-Backbone interact. energy: -3.217 local terms energy: -549.088485 where: bonds (distance) C4'-P energy: -97.242 bonds (distance) P-C4' energy: -103.049 flat angles C4'-P-C4' energy: -123.728 flat angles P-C4'-P energy: -72.348 tors. eta vs tors. theta energy: -152.722 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1827.808278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.808278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.079200 (E_RNA) where: Base-Base interactions energy: -1304.716 where: short stacking energy: -551.136 Base-Backbone interact. energy: -2.030 local terms energy: -527.333162 where: bonds (distance) C4'-P energy: -85.259 bonds (distance) P-C4' energy: -107.789 flat angles C4'-P-C4' energy: -111.284 flat angles P-C4'-P energy: -71.880 tors. eta vs tors. theta energy: -151.121 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1716.225634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.225634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.115586 (E_RNA) where: Base-Base interactions energy: -1232.087 where: short stacking energy: -487.964 Base-Backbone interact. energy: -2.310 local terms energy: -487.718211 where: bonds (distance) C4'-P energy: -87.206 bonds (distance) P-C4' energy: -91.715 flat angles C4'-P-C4' energy: -116.331 flat angles P-C4'-P energy: -67.457 tors. eta vs tors. theta energy: -125.010 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: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1581.041282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.041282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.409051 (E_RNA) where: Base-Base interactions energy: -1140.859 where: short stacking energy: -465.939 Base-Backbone interact. energy: -3.624 local terms energy: -445.926061 where: bonds (distance) C4'-P energy: -84.325 bonds (distance) P-C4' energy: -92.545 flat angles C4'-P-C4' energy: -87.949 flat angles P-C4'-P energy: -60.476 tors. eta vs tors. theta energy: -120.631 Dist. restrs. and SS energy: 9.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1402.244575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.244575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.874481 (E_RNA) where: Base-Base interactions energy: -990.550 where: short stacking energy: -401.089 Base-Backbone interact. energy: -0.220 local terms energy: -424.104804 where: bonds (distance) C4'-P energy: -83.502 bonds (distance) P-C4' energy: -83.472 flat angles C4'-P-C4' energy: -95.113 flat angles P-C4'-P energy: -64.026 tors. eta vs tors. theta energy: -97.991 Dist. restrs. and SS energy: 12.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2236.823490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.823490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.324005 (E_RNA) where: Base-Base interactions energy: -1617.221 where: short stacking energy: -664.706 Base-Backbone interact. energy: -3.847 local terms energy: -618.256507 where: bonds (distance) C4'-P energy: -108.286 bonds (distance) P-C4' energy: -126.427 flat angles C4'-P-C4' energy: -124.410 flat angles P-C4'-P energy: -85.707 tors. eta vs tors. theta energy: -173.426 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2180.908089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.908089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.911590 (E_RNA) where: Base-Base interactions energy: -1599.144 where: short stacking energy: -654.875 Base-Backbone interact. energy: -2.019 local terms energy: -587.748304 where: bonds (distance) C4'-P energy: -102.469 bonds (distance) P-C4' energy: -99.480 flat angles C4'-P-C4' energy: -128.273 flat angles P-C4'-P energy: -86.495 tors. eta vs tors. theta energy: -171.031 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2150.462057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.462057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.225238 (E_RNA) where: Base-Base interactions energy: -1545.306 where: short stacking energy: -634.271 Base-Backbone interact. energy: -1.908 local terms energy: -612.010548 where: bonds (distance) C4'-P energy: -104.487 bonds (distance) P-C4' energy: -113.623 flat angles C4'-P-C4' energy: -123.447 flat angles P-C4'-P energy: -81.421 tors. eta vs tors. theta energy: -189.032 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2072.022220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.022220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.734831 (E_RNA) where: Base-Base interactions energy: -1505.845 where: short stacking energy: -622.239 Base-Backbone interact. energy: -0.968 local terms energy: -568.920982 where: bonds (distance) C4'-P energy: -90.614 bonds (distance) P-C4' energy: -108.608 flat angles C4'-P-C4' energy: -124.672 flat angles P-C4'-P energy: -70.357 tors. eta vs tors. theta energy: -174.670 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1925.742505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.742505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.324901 (E_RNA) where: Base-Base interactions energy: -1389.557 where: short stacking energy: -573.306 Base-Backbone interact. energy: -1.624 local terms energy: -539.144529 where: bonds (distance) C4'-P energy: -82.977 bonds (distance) P-C4' energy: -100.206 flat angles C4'-P-C4' energy: -127.628 flat angles P-C4'-P energy: -76.935 tors. eta vs tors. theta energy: -151.398 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1891.210783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.210783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.932456 (E_RNA) where: Base-Base interactions energy: -1373.886 where: short stacking energy: -571.322 Base-Backbone interact. energy: -0.401 local terms energy: -524.645915 where: bonds (distance) C4'-P energy: -85.763 bonds (distance) P-C4' energy: -92.467 flat angles C4'-P-C4' energy: -111.447 flat angles P-C4'-P energy: -85.193 tors. eta vs tors. theta energy: -149.776 Dist. restrs. and SS energy: 7.722 (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: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1822.272969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.272969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.641711 (E_RNA) where: Base-Base interactions energy: -1302.913 where: short stacking energy: -541.109 Base-Backbone interact. energy: -3.238 local terms energy: -523.491039 where: bonds (distance) C4'-P energy: -97.174 bonds (distance) P-C4' energy: -106.719 flat angles C4'-P-C4' energy: -104.257 flat angles P-C4'-P energy: -74.704 tors. eta vs tors. theta energy: -140.637 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: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1696.716779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.716779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.527320 (E_RNA) where: Base-Base interactions energy: -1254.399 where: short stacking energy: -501.677 Base-Backbone interact. energy: -1.559 local terms energy: -447.569483 where: bonds (distance) C4'-P energy: -86.909 bonds (distance) P-C4' energy: -81.095 flat angles C4'-P-C4' energy: -93.796 flat angles P-C4'-P energy: -53.765 tors. eta vs tors. theta energy: -132.004 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1604.057990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.057990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.005873 (E_RNA) where: Base-Base interactions energy: -1142.778 where: short stacking energy: -492.759 Base-Backbone interact. energy: 3.079 local terms energy: -468.307548 where: bonds (distance) C4'-P energy: -81.592 bonds (distance) P-C4' energy: -99.443 flat angles C4'-P-C4' energy: -86.571 flat angles P-C4'-P energy: -74.064 tors. eta vs tors. theta energy: -126.638 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: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1409.087847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.087847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.625767 (E_RNA) where: Base-Base interactions energy: -1018.827 where: short stacking energy: -427.237 Base-Backbone interact. energy: 6.978 local terms energy: -412.776426 where: bonds (distance) C4'-P energy: -65.284 bonds (distance) P-C4' energy: -82.896 flat angles C4'-P-C4' energy: -94.060 flat angles P-C4'-P energy: -68.866 tors. eta vs tors. theta energy: -101.670 Dist. restrs. and SS energy: 15.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2248.755537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.755537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.204182 (E_RNA) where: Base-Base interactions energy: -1639.806 where: short stacking energy: -653.804 Base-Backbone interact. energy: -2.087 local terms energy: -609.310906 where: bonds (distance) C4'-P energy: -108.105 bonds (distance) P-C4' energy: -114.495 flat angles C4'-P-C4' energy: -130.422 flat angles P-C4'-P energy: -76.341 tors. eta vs tors. theta energy: -179.948 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2188.238410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.238410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.783469 (E_RNA) where: Base-Base interactions energy: -1591.663 where: short stacking energy: -659.397 Base-Backbone interact. energy: -1.839 local terms energy: -599.281236 where: bonds (distance) C4'-P energy: -110.437 bonds (distance) P-C4' energy: -106.283 flat angles C4'-P-C4' energy: -124.060 flat angles P-C4'-P energy: -77.810 tors. eta vs tors. theta energy: -180.690 Dist. restrs. and SS energy: 4.545 (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: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2141.324291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.324291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.832619 (E_RNA) where: Base-Base interactions energy: -1549.763 where: short stacking energy: -657.744 Base-Backbone interact. energy: -3.135 local terms energy: -596.935388 where: bonds (distance) C4'-P energy: -95.590 bonds (distance) P-C4' energy: -94.152 flat angles C4'-P-C4' energy: -128.885 flat angles P-C4'-P energy: -95.807 tors. eta vs tors. theta energy: -182.502 Dist. restrs. and SS energy: 8.508 (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: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2074.526446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.526446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.610237 (E_RNA) where: Base-Base interactions energy: -1494.242 where: short stacking energy: -622.311 Base-Backbone interact. energy: -0.884 local terms energy: -581.484154 where: bonds (distance) C4'-P energy: -110.334 bonds (distance) P-C4' energy: -97.480 flat angles C4'-P-C4' energy: -124.373 flat angles P-C4'-P energy: -79.976 tors. eta vs tors. theta energy: -169.322 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1936.913300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.913300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.328433 (E_RNA) where: Base-Base interactions energy: -1394.612 where: short stacking energy: -586.053 Base-Backbone interact. energy: -2.183 local terms energy: -544.534320 where: bonds (distance) C4'-P energy: -110.730 bonds (distance) P-C4' energy: -95.481 flat angles C4'-P-C4' energy: -123.628 flat angles P-C4'-P energy: -70.992 tors. eta vs tors. theta energy: -143.703 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1867.686908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.686908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.813856 (E_RNA) where: Base-Base interactions energy: -1322.339 where: short stacking energy: -534.477 Base-Backbone interact. energy: -4.031 local terms energy: -546.444101 where: bonds (distance) C4'-P energy: -107.933 bonds (distance) P-C4' energy: -102.979 flat angles C4'-P-C4' energy: -119.431 flat angles P-C4'-P energy: -70.778 tors. eta vs tors. theta energy: -145.323 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1793.505686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.505686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.252078 (E_RNA) where: Base-Base interactions energy: -1296.884 where: short stacking energy: -526.160 Base-Backbone interact. energy: 0.345 local terms energy: -502.713287 where: bonds (distance) C4'-P energy: -92.210 bonds (distance) P-C4' energy: -89.444 flat angles C4'-P-C4' energy: -110.300 flat angles P-C4'-P energy: -66.494 tors. eta vs tors. theta energy: -144.266 Dist. restrs. and SS energy: 5.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1721.147480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.147480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.083673 (E_RNA) where: Base-Base interactions energy: -1219.734 where: short stacking energy: -510.807 Base-Backbone interact. energy: -3.341 local terms energy: -504.009045 where: bonds (distance) C4'-P energy: -88.793 bonds (distance) P-C4' energy: -87.740 flat angles C4'-P-C4' energy: -112.742 flat angles P-C4'-P energy: -78.631 tors. eta vs tors. theta energy: -136.102 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1631.033367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.033367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.281972 (E_RNA) where: Base-Base interactions energy: -1170.354 where: short stacking energy: -481.900 Base-Backbone interact. energy: -1.706 local terms energy: -465.222001 where: bonds (distance) C4'-P energy: -84.289 bonds (distance) P-C4' energy: -82.318 flat angles C4'-P-C4' energy: -104.760 flat angles P-C4'-P energy: -69.965 tors. eta vs tors. theta energy: -123.890 Dist. restrs. and SS energy: 6.249 (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: 393 Temperature: 1.350000 Total energy: -1396.977866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.977866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.469899 (E_RNA) where: Base-Base interactions energy: -994.704 where: short stacking energy: -428.118 Base-Backbone interact. energy: 2.106 local terms energy: -419.872200 where: bonds (distance) C4'-P energy: -100.958 bonds (distance) P-C4' energy: -84.328 flat angles C4'-P-C4' energy: -88.674 flat angles P-C4'-P energy: -56.329 tors. eta vs tors. theta energy: -89.583 Dist. restrs. and SS energy: 15.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2265.720704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.720704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.641952 (E_RNA) where: Base-Base interactions energy: -1633.618 where: short stacking energy: -649.056 Base-Backbone interact. energy: -2.603 local terms energy: -631.421314 where: bonds (distance) C4'-P energy: -123.371 bonds (distance) P-C4' energy: -122.774 flat angles C4'-P-C4' energy: -128.161 flat angles P-C4'-P energy: -81.736 tors. eta vs tors. theta energy: -175.380 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: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2185.280046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.280046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.058893 (E_RNA) where: Base-Base interactions energy: -1596.257 where: short stacking energy: -631.555 Base-Backbone interact. energy: 2.696 local terms energy: -598.497464 where: bonds (distance) C4'-P energy: -111.120 bonds (distance) P-C4' energy: -105.142 flat angles C4'-P-C4' energy: -126.510 flat angles P-C4'-P energy: -86.863 tors. eta vs tors. theta energy: -168.862 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: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2129.310269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.310269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.921841 (E_RNA) where: Base-Base interactions energy: -1541.887 where: short stacking energy: -652.881 Base-Backbone interact. energy: 0.714 local terms energy: -591.749205 where: bonds (distance) C4'-P energy: -100.936 bonds (distance) P-C4' energy: -114.736 flat angles C4'-P-C4' energy: -120.248 flat angles P-C4'-P energy: -71.937 tors. eta vs tors. theta energy: -183.891 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2069.969302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.969302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.378433 (E_RNA) where: Base-Base interactions energy: -1485.909 where: short stacking energy: -616.509 Base-Backbone interact. energy: -0.369 local terms energy: -587.100757 where: bonds (distance) C4'-P energy: -109.787 bonds (distance) P-C4' energy: -108.429 flat angles C4'-P-C4' energy: -125.162 flat angles P-C4'-P energy: -80.207 tors. eta vs tors. theta energy: -163.516 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1943.683636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.683636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.098806 (E_RNA) where: Base-Base interactions energy: -1411.528 where: short stacking energy: -583.840 Base-Backbone interact. energy: -0.215 local terms energy: -539.355558 where: bonds (distance) C4'-P energy: -83.632 bonds (distance) P-C4' energy: -90.021 flat angles C4'-P-C4' energy: -126.998 flat angles P-C4'-P energy: -79.474 tors. eta vs tors. theta energy: -159.230 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1893.518326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.518326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.044898 (E_RNA) where: Base-Base interactions energy: -1365.359 where: short stacking energy: -573.430 Base-Backbone interact. energy: -0.461 local terms energy: -532.224846 where: bonds (distance) C4'-P energy: -85.560 bonds (distance) P-C4' energy: -98.418 flat angles C4'-P-C4' energy: -122.431 flat angles P-C4'-P energy: -72.866 tors. eta vs tors. theta energy: -152.950 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1832.006938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.006938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.902690 (E_RNA) where: Base-Base interactions energy: -1316.537 where: short stacking energy: -531.511 Base-Backbone interact. energy: -0.550 local terms energy: -516.816057 where: bonds (distance) C4'-P energy: -94.790 bonds (distance) P-C4' energy: -95.171 flat angles C4'-P-C4' energy: -119.593 flat angles P-C4'-P energy: -76.709 tors. eta vs tors. theta energy: -130.553 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1752.895298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.895298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.382455 (E_RNA) where: Base-Base interactions energy: -1261.062 where: short stacking energy: -535.878 Base-Backbone interact. energy: -0.107 local terms energy: -498.212854 where: bonds (distance) C4'-P energy: -97.604 bonds (distance) P-C4' energy: -66.787 flat angles C4'-P-C4' energy: -117.304 flat angles P-C4'-P energy: -67.226 tors. eta vs tors. theta energy: -149.291 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1556.582014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.582014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.713878 (E_RNA) where: Base-Base interactions energy: -1097.570 where: short stacking energy: -494.535 Base-Backbone interact. energy: -2.482 local terms energy: -463.661837 where: bonds (distance) C4'-P energy: -88.033 bonds (distance) P-C4' energy: -83.138 flat angles C4'-P-C4' energy: -102.509 flat angles P-C4'-P energy: -62.821 tors. eta vs tors. theta energy: -127.162 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1434.134535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.134535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.917000 (E_RNA) where: Base-Base interactions energy: -1035.234 where: short stacking energy: -428.344 Base-Backbone interact. energy: -2.567 local terms energy: -413.116140 where: bonds (distance) C4'-P energy: -78.095 bonds (distance) P-C4' energy: -81.817 flat angles C4'-P-C4' energy: -101.140 flat angles P-C4'-P energy: -57.560 tors. eta vs tors. theta energy: -94.503 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: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2249.074949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.074949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.600392 (E_RNA) where: Base-Base interactions energy: -1635.666 where: short stacking energy: -655.749 Base-Backbone interact. energy: 1.049 local terms energy: -615.982902 where: bonds (distance) C4'-P energy: -109.122 bonds (distance) P-C4' energy: -111.661 flat angles C4'-P-C4' energy: -132.702 flat angles P-C4'-P energy: -86.686 tors. eta vs tors. theta energy: -175.812 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: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2162.931866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.931866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.415683 (E_RNA) where: Base-Base interactions energy: -1566.780 where: short stacking energy: -653.895 Base-Backbone interact. energy: -1.910 local terms energy: -602.725510 where: bonds (distance) C4'-P energy: -109.466 bonds (distance) P-C4' energy: -97.805 flat angles C4'-P-C4' energy: -129.891 flat angles P-C4'-P energy: -84.143 tors. eta vs tors. theta energy: -181.421 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: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2144.234589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.234589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.641768 (E_RNA) where: Base-Base interactions energy: -1577.826 where: short stacking energy: -640.406 Base-Backbone interact. energy: -0.854 local terms energy: -571.962043 where: bonds (distance) C4'-P energy: -98.397 bonds (distance) P-C4' energy: -99.120 flat angles C4'-P-C4' energy: -125.768 flat angles P-C4'-P energy: -69.363 tors. eta vs tors. theta energy: -179.315 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2085.505992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.505992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.444317 (E_RNA) where: Base-Base interactions energy: -1488.796 where: short stacking energy: -613.486 Base-Backbone interact. energy: 0.147 local terms energy: -599.795069 where: bonds (distance) C4'-P energy: -106.029 bonds (distance) P-C4' energy: -108.852 flat angles C4'-P-C4' energy: -127.887 flat angles P-C4'-P energy: -80.069 tors. eta vs tors. theta energy: -176.958 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: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1928.486061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.486061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.885549 (E_RNA) where: Base-Base interactions energy: -1387.352 where: short stacking energy: -570.367 Base-Backbone interact. energy: 1.475 local terms energy: -546.009268 where: bonds (distance) C4'-P energy: -96.636 bonds (distance) P-C4' energy: -101.277 flat angles C4'-P-C4' energy: -121.244 flat angles P-C4'-P energy: -70.764 tors. eta vs tors. theta energy: -156.089 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1853.998993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.998993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.381950 (E_RNA) where: Base-Base interactions energy: -1325.977 where: short stacking energy: -560.907 Base-Backbone interact. energy: -0.229 local terms energy: -530.175918 where: bonds (distance) C4'-P energy: -107.558 bonds (distance) P-C4' energy: -91.377 flat angles C4'-P-C4' energy: -117.070 flat angles P-C4'-P energy: -62.669 tors. eta vs tors. theta energy: -151.502 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: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1789.519691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.519691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.750839 (E_RNA) where: Base-Base interactions energy: -1308.416 where: short stacking energy: -526.752 Base-Backbone interact. energy: 0.367 local terms energy: -484.701633 where: bonds (distance) C4'-P energy: -100.591 bonds (distance) P-C4' energy: -91.670 flat angles C4'-P-C4' energy: -99.680 flat angles P-C4'-P energy: -57.428 tors. eta vs tors. theta energy: -135.333 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1677.910688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.910688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.157518 (E_RNA) where: Base-Base interactions energy: -1232.977 where: short stacking energy: -501.088 Base-Backbone interact. energy: 4.375 local terms energy: -459.555840 where: bonds (distance) C4'-P energy: -83.519 bonds (distance) P-C4' energy: -99.488 flat angles C4'-P-C4' energy: -98.712 flat angles P-C4'-P energy: -53.698 tors. eta vs tors. theta energy: -124.138 Dist. restrs. and SS energy: 10.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1552.903826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.903826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.051591 (E_RNA) where: Base-Base interactions energy: -1110.005 where: short stacking energy: -486.614 Base-Backbone interact. energy: -2.572 local terms energy: -449.474698 where: bonds (distance) C4'-P energy: -92.540 bonds (distance) P-C4' energy: -88.520 flat angles C4'-P-C4' energy: -109.637 flat angles P-C4'-P energy: -45.962 tors. eta vs tors. theta energy: -112.816 Dist. restrs. and SS energy: 9.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1420.484008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.484008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.762512 (E_RNA) where: Base-Base interactions energy: -1008.283 where: short stacking energy: -394.128 Base-Backbone interact. energy: -2.128 local terms energy: -433.351571 where: bonds (distance) C4'-P energy: -85.307 bonds (distance) P-C4' energy: -91.539 flat angles C4'-P-C4' energy: -105.999 flat angles P-C4'-P energy: -65.724 tors. eta vs tors. theta energy: -84.784 Dist. restrs. and SS energy: 23.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2246.937967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.937967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.497407 (E_RNA) where: Base-Base interactions energy: -1625.991 where: short stacking energy: -644.985 Base-Backbone interact. energy: -1.212 local terms energy: -621.294509 where: bonds (distance) C4'-P energy: -109.613 bonds (distance) P-C4' energy: -114.573 flat angles C4'-P-C4' energy: -127.556 flat angles P-C4'-P energy: -88.718 tors. eta vs tors. theta energy: -180.833 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2158.837186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.837186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.601056 (E_RNA) where: Base-Base interactions energy: -1553.711 where: short stacking energy: -637.001 Base-Backbone interact. energy: 1.270 local terms energy: -615.160356 where: bonds (distance) C4'-P energy: -117.594 bonds (distance) P-C4' energy: -109.288 flat angles C4'-P-C4' energy: -117.807 flat angles P-C4'-P energy: -84.123 tors. eta vs tors. theta energy: -186.348 Dist. restrs. and SS energy: 8.764 (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: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2103.174419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.174419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.908732 (E_RNA) where: Base-Base interactions energy: -1511.651 where: short stacking energy: -628.742 Base-Backbone interact. energy: -2.132 local terms energy: -595.125325 where: bonds (distance) C4'-P energy: -106.171 bonds (distance) P-C4' energy: -116.640 flat angles C4'-P-C4' energy: -122.886 flat angles P-C4'-P energy: -73.785 tors. eta vs tors. theta energy: -175.644 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2078.444578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.444578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.080925 (E_RNA) where: Base-Base interactions energy: -1489.870 where: short stacking energy: -621.678 Base-Backbone interact. energy: 1.574 local terms energy: -591.784782 where: bonds (distance) C4'-P energy: -101.837 bonds (distance) P-C4' energy: -110.517 flat angles C4'-P-C4' energy: -125.141 flat angles P-C4'-P energy: -81.345 tors. eta vs tors. theta energy: -172.944 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1952.958030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.958030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.337429 (E_RNA) where: Base-Base interactions energy: -1399.515 where: short stacking energy: -584.959 Base-Backbone interact. energy: -1.526 local terms energy: -559.297126 where: bonds (distance) C4'-P energy: -104.834 bonds (distance) P-C4' energy: -82.823 flat angles C4'-P-C4' energy: -133.348 flat angles P-C4'-P energy: -78.697 tors. eta vs tors. theta energy: -159.595 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1869.667604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.667604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.734502 (E_RNA) where: Base-Base interactions energy: -1345.949 where: short stacking energy: -564.486 Base-Backbone interact. energy: -1.999 local terms energy: -526.787027 where: bonds (distance) C4'-P energy: -94.557 bonds (distance) P-C4' energy: -93.692 flat angles C4'-P-C4' energy: -111.949 flat angles P-C4'-P energy: -79.387 tors. eta vs tors. theta energy: -147.202 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1799.277502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.277502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.692858 (E_RNA) where: Base-Base interactions energy: -1281.803 where: short stacking energy: -533.746 Base-Backbone interact. energy: -1.301 local terms energy: -518.588606 where: bonds (distance) C4'-P energy: -102.054 bonds (distance) P-C4' energy: -97.782 flat angles C4'-P-C4' energy: -113.015 flat angles P-C4'-P energy: -68.786 tors. eta vs tors. theta energy: -136.951 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1685.183891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.183891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.560363 (E_RNA) where: Base-Base interactions energy: -1200.563 where: short stacking energy: -494.156 Base-Backbone interact. energy: 3.204 local terms energy: -494.201872 where: bonds (distance) C4'-P energy: -97.159 bonds (distance) P-C4' energy: -93.956 flat angles C4'-P-C4' energy: -114.290 flat angles P-C4'-P energy: -70.972 tors. eta vs tors. theta energy: -117.823 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1564.899999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.899999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.974252 (E_RNA) where: Base-Base interactions energy: -1092.664 where: short stacking energy: -457.130 Base-Backbone interact. energy: -1.822 local terms energy: -477.488748 where: bonds (distance) C4'-P energy: -97.763 bonds (distance) P-C4' energy: -107.310 flat angles C4'-P-C4' energy: -105.160 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -121.658 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1429.518298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.518298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.386242 (E_RNA) where: Base-Base interactions energy: -1004.976 where: short stacking energy: -402.085 Base-Backbone interact. energy: -1.382 local terms energy: -440.027979 where: bonds (distance) C4'-P energy: -81.276 bonds (distance) P-C4' energy: -97.677 flat angles C4'-P-C4' energy: -91.153 flat angles P-C4'-P energy: -70.124 tors. eta vs tors. theta energy: -99.799 Dist. restrs. and SS energy: 16.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2260.972796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.972796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.438939 (E_RNA) where: Base-Base interactions energy: -1640.493 where: short stacking energy: -676.725 Base-Backbone interact. energy: 0.223 local terms energy: -623.168810 where: bonds (distance) C4'-P energy: -116.149 bonds (distance) P-C4' energy: -124.979 flat angles C4'-P-C4' energy: -120.173 flat angles P-C4'-P energy: -86.993 tors. eta vs tors. theta energy: -174.874 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2176.569965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.569965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.499127 (E_RNA) where: Base-Base interactions energy: -1584.133 where: short stacking energy: -648.935 Base-Backbone interact. energy: -2.615 local terms energy: -596.751385 where: bonds (distance) C4'-P energy: -101.864 bonds (distance) P-C4' energy: -111.808 flat angles C4'-P-C4' energy: -122.351 flat angles P-C4'-P energy: -85.336 tors. eta vs tors. theta energy: -175.392 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2127.141594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.141594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.910352 (E_RNA) where: Base-Base interactions energy: -1531.713 where: short stacking energy: -643.613 Base-Backbone interact. energy: -2.473 local terms energy: -601.723848 where: bonds (distance) C4'-P energy: -118.505 bonds (distance) P-C4' energy: -101.860 flat angles C4'-P-C4' energy: -126.855 flat angles P-C4'-P energy: -82.078 tors. eta vs tors. theta energy: -172.427 Dist. restrs. and SS energy: 8.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2060.108586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.108586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.480633 (E_RNA) where: Base-Base interactions energy: -1474.328 where: short stacking energy: -600.680 Base-Backbone interact. energy: -1.569 local terms energy: -586.583724 where: bonds (distance) C4'-P energy: -110.267 bonds (distance) P-C4' energy: -106.471 flat angles C4'-P-C4' energy: -114.710 flat angles P-C4'-P energy: -82.217 tors. eta vs tors. theta energy: -172.919 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1943.572134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.572134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.457434 (E_RNA) where: Base-Base interactions energy: -1432.983 where: short stacking energy: -581.046 Base-Backbone interact. energy: -4.117 local terms energy: -511.357567 where: bonds (distance) C4'-P energy: -73.560 bonds (distance) P-C4' energy: -96.939 flat angles C4'-P-C4' energy: -118.482 flat angles P-C4'-P energy: -71.988 tors. eta vs tors. theta energy: -150.389 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: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1893.016272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.016272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.966974 (E_RNA) where: Base-Base interactions energy: -1363.286 where: short stacking energy: -581.410 Base-Backbone interact. energy: 0.904 local terms energy: -536.585106 where: bonds (distance) C4'-P energy: -93.944 bonds (distance) P-C4' energy: -92.954 flat angles C4'-P-C4' energy: -115.362 flat angles P-C4'-P energy: -78.939 tors. eta vs tors. theta energy: -155.386 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1809.514623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.514623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.066803 (E_RNA) where: Base-Base interactions energy: -1276.427 where: short stacking energy: -537.769 Base-Backbone interact. energy: -3.037 local terms energy: -531.603093 where: bonds (distance) C4'-P energy: -89.718 bonds (distance) P-C4' energy: -103.775 flat angles C4'-P-C4' energy: -117.053 flat angles P-C4'-P energy: -80.117 tors. eta vs tors. theta energy: -140.940 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1701.036772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.036772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.427052 (E_RNA) where: Base-Base interactions energy: -1232.475 where: short stacking energy: -527.855 Base-Backbone interact. energy: -4.048 local terms energy: -470.904378 where: bonds (distance) C4'-P energy: -82.613 bonds (distance) P-C4' energy: -80.038 flat angles C4'-P-C4' energy: -108.340 flat angles P-C4'-P energy: -49.985 tors. eta vs tors. theta energy: -149.929 Dist. restrs. and SS energy: 6.390 (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: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1535.669574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.669574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.433502 (E_RNA) where: Base-Base interactions energy: -1094.657 where: short stacking energy: -443.777 Base-Backbone interact. energy: -1.070 local terms energy: -444.706742 where: bonds (distance) C4'-P energy: -79.082 bonds (distance) P-C4' energy: -94.279 flat angles C4'-P-C4' energy: -94.271 flat angles P-C4'-P energy: -72.332 tors. eta vs tors. theta energy: -104.743 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1461.298733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.298733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.041035 (E_RNA) where: Base-Base interactions energy: -1059.338 where: short stacking energy: -440.719 Base-Backbone interact. energy: 4.110 local terms energy: -421.813363 where: bonds (distance) C4'-P energy: -64.491 bonds (distance) P-C4' energy: -98.110 flat angles C4'-P-C4' energy: -96.688 flat angles P-C4'-P energy: -61.759 tors. eta vs tors. theta energy: -100.765 Dist. restrs. and SS energy: 15.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2225.048629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.048629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.834987 (E_RNA) where: Base-Base interactions energy: -1609.117 where: short stacking energy: -639.938 Base-Backbone interact. energy: 2.018 local terms energy: -619.735443 where: bonds (distance) C4'-P energy: -114.242 bonds (distance) P-C4' energy: -115.256 flat angles C4'-P-C4' energy: -121.699 flat angles P-C4'-P energy: -97.609 tors. eta vs tors. theta energy: -170.929 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: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2181.840628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.840628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.758253 (E_RNA) where: Base-Base interactions energy: -1579.703 where: short stacking energy: -669.461 Base-Backbone interact. energy: -2.563 local terms energy: -606.492038 where: bonds (distance) C4'-P energy: -103.293 bonds (distance) P-C4' energy: -105.800 flat angles C4'-P-C4' energy: -132.157 flat angles P-C4'-P energy: -81.710 tors. eta vs tors. theta energy: -183.533 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: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2137.905974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.905974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.751893 (E_RNA) where: Base-Base interactions energy: -1569.950 where: short stacking energy: -636.960 Base-Backbone interact. energy: -0.829 local terms energy: -575.971998 where: bonds (distance) C4'-P energy: -93.595 bonds (distance) P-C4' energy: -113.144 flat angles C4'-P-C4' energy: -115.034 flat angles P-C4'-P energy: -85.799 tors. eta vs tors. theta energy: -168.399 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: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2055.615186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.615186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.683874 (E_RNA) where: Base-Base interactions energy: -1470.433 where: short stacking energy: -606.972 Base-Backbone interact. energy: -0.454 local terms energy: -586.796926 where: bonds (distance) C4'-P energy: -106.140 bonds (distance) P-C4' energy: -99.673 flat angles C4'-P-C4' energy: -123.347 flat angles P-C4'-P energy: -87.499 tors. eta vs tors. theta energy: -170.137 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1955.840725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.840725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.538797 (E_RNA) where: Base-Base interactions energy: -1415.930 where: short stacking energy: -575.124 Base-Backbone interact. energy: -2.963 local terms energy: -542.646399 where: bonds (distance) C4'-P energy: -88.242 bonds (distance) P-C4' energy: -95.565 flat angles C4'-P-C4' energy: -132.728 flat angles P-C4'-P energy: -78.669 tors. eta vs tors. theta energy: -147.442 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: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1861.906900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.906900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.623748 (E_RNA) where: Base-Base interactions energy: -1349.316 where: short stacking energy: -563.112 Base-Backbone interact. energy: -0.403 local terms energy: -518.904321 where: bonds (distance) C4'-P energy: -103.980 bonds (distance) P-C4' energy: -81.826 flat angles C4'-P-C4' energy: -109.563 flat angles P-C4'-P energy: -74.639 tors. eta vs tors. theta energy: -148.896 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1764.490906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.490906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.703182 (E_RNA) where: Base-Base interactions energy: -1253.142 where: short stacking energy: -521.651 Base-Backbone interact. energy: -1.842 local terms energy: -511.719488 where: bonds (distance) C4'-P energy: -87.642 bonds (distance) P-C4' energy: -109.487 flat angles C4'-P-C4' energy: -109.197 flat angles P-C4'-P energy: -67.763 tors. eta vs tors. theta energy: -137.630 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1704.631765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.631765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.217451 (E_RNA) where: Base-Base interactions energy: -1207.129 where: short stacking energy: -494.939 Base-Backbone interact. energy: -0.448 local terms energy: -501.639980 where: bonds (distance) C4'-P energy: -88.286 bonds (distance) P-C4' energy: -109.814 flat angles C4'-P-C4' energy: -96.346 flat angles P-C4'-P energy: -69.850 tors. eta vs tors. theta energy: -137.343 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1540.185395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.185395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.142129 (E_RNA) where: Base-Base interactions energy: -1101.501 where: short stacking energy: -454.274 Base-Backbone interact. energy: -0.890 local terms energy: -442.750412 where: bonds (distance) C4'-P energy: -94.966 bonds (distance) P-C4' energy: -84.562 flat angles C4'-P-C4' energy: -97.086 flat angles P-C4'-P energy: -62.612 tors. eta vs tors. theta energy: -103.524 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1422.181112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.181112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.926562 (E_RNA) where: Base-Base interactions energy: -1038.901 where: short stacking energy: -417.191 Base-Backbone interact. energy: -0.488 local terms energy: -389.537237 where: bonds (distance) C4'-P energy: -82.839 bonds (distance) P-C4' energy: -70.167 flat angles C4'-P-C4' energy: -103.632 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -92.975 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2218.008199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.008199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.586001 (E_RNA) where: Base-Base interactions energy: -1612.009 where: short stacking energy: -640.474 Base-Backbone interact. energy: -2.792 local terms energy: -605.784856 where: bonds (distance) C4'-P energy: -106.998 bonds (distance) P-C4' energy: -122.564 flat angles C4'-P-C4' energy: -126.656 flat angles P-C4'-P energy: -80.558 tors. eta vs tors. theta energy: -169.009 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2192.945304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.945304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.682766 (E_RNA) where: Base-Base interactions energy: -1588.986 where: short stacking energy: -654.878 Base-Backbone interact. energy: -1.139 local terms energy: -608.558299 where: bonds (distance) C4'-P energy: -103.074 bonds (distance) P-C4' energy: -116.853 flat angles C4'-P-C4' energy: -123.450 flat angles P-C4'-P energy: -84.387 tors. eta vs tors. theta energy: -180.793 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2134.245168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.245168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.371908 (E_RNA) where: Base-Base interactions energy: -1536.262 where: short stacking energy: -627.936 Base-Backbone interact. energy: -1.191 local terms energy: -604.918867 where: bonds (distance) C4'-P energy: -112.665 bonds (distance) P-C4' energy: -102.828 flat angles C4'-P-C4' energy: -123.538 flat angles P-C4'-P energy: -89.474 tors. eta vs tors. theta energy: -176.414 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2042.969767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.969767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.747291 (E_RNA) where: Base-Base interactions energy: -1494.254 where: short stacking energy: -610.871 Base-Backbone interact. energy: 0.242 local terms energy: -550.734775 where: bonds (distance) C4'-P energy: -85.468 bonds (distance) P-C4' energy: -110.144 flat angles C4'-P-C4' energy: -123.416 flat angles P-C4'-P energy: -69.390 tors. eta vs tors. theta energy: -162.317 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1914.033993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.033993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.538481 (E_RNA) where: Base-Base interactions energy: -1372.638 where: short stacking energy: -555.910 Base-Backbone interact. energy: -4.825 local terms energy: -543.075321 where: bonds (distance) C4'-P energy: -102.951 bonds (distance) P-C4' energy: -92.973 flat angles C4'-P-C4' energy: -115.730 flat angles P-C4'-P energy: -85.609 tors. eta vs tors. theta energy: -145.813 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1868.352750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.352750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.955406 (E_RNA) where: Base-Base interactions energy: -1353.506 where: short stacking energy: -543.635 Base-Backbone interact. energy: -0.029 local terms energy: -520.420156 where: bonds (distance) C4'-P energy: -95.326 bonds (distance) P-C4' energy: -91.756 flat angles C4'-P-C4' energy: -115.820 flat angles P-C4'-P energy: -77.131 tors. eta vs tors. theta energy: -140.388 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1788.138176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.138176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.942048 (E_RNA) where: Base-Base interactions energy: -1300.982 where: short stacking energy: -536.582 Base-Backbone interact. energy: -0.911 local terms energy: -489.049089 where: bonds (distance) C4'-P energy: -74.054 bonds (distance) P-C4' energy: -93.623 flat angles C4'-P-C4' energy: -113.589 flat angles P-C4'-P energy: -80.999 tors. eta vs tors. theta energy: -126.784 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1699.609289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.609289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.671973 (E_RNA) where: Base-Base interactions energy: -1219.227 where: short stacking energy: -511.509 Base-Backbone interact. energy: -0.969 local terms energy: -482.476108 where: bonds (distance) C4'-P energy: -96.354 bonds (distance) P-C4' energy: -96.809 flat angles C4'-P-C4' energy: -92.738 flat angles P-C4'-P energy: -66.408 tors. eta vs tors. theta energy: -130.168 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1550.185364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.185364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.822599 (E_RNA) where: Base-Base interactions energy: -1109.004 where: short stacking energy: -462.996 Base-Backbone interact. energy: -1.214 local terms energy: -447.604550 where: bonds (distance) C4'-P energy: -81.893 bonds (distance) P-C4' energy: -88.726 flat angles C4'-P-C4' energy: -95.595 flat angles P-C4'-P energy: -67.108 tors. eta vs tors. theta energy: -114.283 Dist. restrs. and SS energy: 7.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1450.239986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.239986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.849236 (E_RNA) where: Base-Base interactions energy: -1062.360 where: short stacking energy: -452.145 Base-Backbone interact. energy: 3.942 local terms energy: -418.430471 where: bonds (distance) C4'-P energy: -77.193 bonds (distance) P-C4' energy: -78.399 flat angles C4'-P-C4' energy: -98.847 flat angles P-C4'-P energy: -53.239 tors. eta vs tors. theta energy: -110.753 Dist. restrs. and SS energy: 26.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2210.201335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.201335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.217584 (E_RNA) where: Base-Base interactions energy: -1602.951 where: short stacking energy: -641.728 Base-Backbone interact. energy: -3.245 local terms energy: -606.021698 where: bonds (distance) C4'-P energy: -108.172 bonds (distance) P-C4' energy: -122.018 flat angles C4'-P-C4' energy: -122.777 flat angles P-C4'-P energy: -80.181 tors. eta vs tors. theta energy: -172.874 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2190.823856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.823856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.387438 (E_RNA) where: Base-Base interactions energy: -1582.261 where: short stacking energy: -644.547 Base-Backbone interact. energy: -0.330 local terms energy: -614.796352 where: bonds (distance) C4'-P energy: -105.934 bonds (distance) P-C4' energy: -122.209 flat angles C4'-P-C4' energy: -128.337 flat angles P-C4'-P energy: -83.787 tors. eta vs tors. theta energy: -174.529 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2135.532852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.532852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.849959 (E_RNA) where: Base-Base interactions energy: -1528.495 where: short stacking energy: -618.399 Base-Backbone interact. energy: -1.127 local terms energy: -612.227883 where: bonds (distance) C4'-P energy: -111.231 bonds (distance) P-C4' energy: -109.293 flat angles C4'-P-C4' energy: -128.308 flat angles P-C4'-P energy: -89.739 tors. eta vs tors. theta energy: -173.657 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2082.319038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.319038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.421518 (E_RNA) where: Base-Base interactions energy: -1521.064 where: short stacking energy: -621.172 Base-Backbone interact. energy: -0.625 local terms energy: -563.732761 where: bonds (distance) C4'-P energy: -94.838 bonds (distance) P-C4' energy: -104.927 flat angles C4'-P-C4' energy: -119.054 flat angles P-C4'-P energy: -74.455 tors. eta vs tors. theta energy: -170.457 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1911.872652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.872652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.817810 (E_RNA) where: Base-Base interactions energy: -1379.246 where: short stacking energy: -573.251 Base-Backbone interact. energy: -2.880 local terms energy: -536.690950 where: bonds (distance) C4'-P energy: -91.726 bonds (distance) P-C4' energy: -91.671 flat angles C4'-P-C4' energy: -128.200 flat angles P-C4'-P energy: -76.290 tors. eta vs tors. theta energy: -148.804 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1867.229645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.229645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.398967 (E_RNA) where: Base-Base interactions energy: -1349.908 where: short stacking energy: -558.087 Base-Backbone interact. energy: -1.525 local terms energy: -518.966846 where: bonds (distance) C4'-P energy: -98.875 bonds (distance) P-C4' energy: -96.512 flat angles C4'-P-C4' energy: -110.987 flat angles P-C4'-P energy: -75.146 tors. eta vs tors. theta energy: -137.447 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: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1777.811684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.811684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.069838 (E_RNA) where: Base-Base interactions energy: -1257.697 where: short stacking energy: -525.979 Base-Backbone interact. energy: -0.368 local terms energy: -523.004668 where: bonds (distance) C4'-P energy: -80.273 bonds (distance) P-C4' energy: -115.577 flat angles C4'-P-C4' energy: -109.816 flat angles P-C4'-P energy: -84.676 tors. eta vs tors. theta energy: -132.663 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: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1663.200363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.200363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.496411 (E_RNA) where: Base-Base interactions energy: -1209.123 where: short stacking energy: -511.368 Base-Backbone interact. energy: 1.135 local terms energy: -461.509009 where: bonds (distance) C4'-P energy: -94.851 bonds (distance) P-C4' energy: -97.142 flat angles C4'-P-C4' energy: -85.229 flat angles P-C4'-P energy: -65.480 tors. eta vs tors. theta energy: -118.807 Dist. restrs. and SS energy: 6.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1585.141701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.141701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.894943 (E_RNA) where: Base-Base interactions energy: -1128.359 where: short stacking energy: -502.766 Base-Backbone interact. energy: 0.599 local terms energy: -465.134803 where: bonds (distance) C4'-P energy: -85.165 bonds (distance) P-C4' energy: -82.979 flat angles C4'-P-C4' energy: -99.394 flat angles P-C4'-P energy: -59.165 tors. eta vs tors. theta energy: -138.431 Dist. restrs. and SS energy: 7.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1416.882202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.882202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.967072 (E_RNA) where: Base-Base interactions energy: -1017.843 where: short stacking energy: -417.438 Base-Backbone interact. energy: -0.567 local terms energy: -415.556992 where: bonds (distance) C4'-P energy: -84.296 bonds (distance) P-C4' energy: -94.664 flat angles C4'-P-C4' energy: -82.257 flat angles P-C4'-P energy: -59.795 tors. eta vs tors. theta energy: -94.546 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: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2234.238551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.238551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.755413 (E_RNA) where: Base-Base interactions energy: -1608.926 where: short stacking energy: -672.034 Base-Backbone interact. energy: -5.331 local terms energy: -621.498807 where: bonds (distance) C4'-P energy: -121.344 bonds (distance) P-C4' energy: -108.608 flat angles C4'-P-C4' energy: -129.183 flat angles P-C4'-P energy: -91.273 tors. eta vs tors. theta energy: -171.092 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: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2187.343259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.343259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.477778 (E_RNA) where: Base-Base interactions energy: -1571.393 where: short stacking energy: -665.880 Base-Backbone interact. energy: -1.132 local terms energy: -622.952412 where: bonds (distance) C4'-P energy: -90.283 bonds (distance) P-C4' energy: -118.274 flat angles C4'-P-C4' energy: -135.109 flat angles P-C4'-P energy: -97.921 tors. eta vs tors. theta energy: -181.366 Dist. restrs. and SS energy: 8.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2144.335083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.335083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.579937 (E_RNA) where: Base-Base interactions energy: -1573.113 where: short stacking energy: -651.867 Base-Backbone interact. energy: 0.670 local terms energy: -580.137557 where: bonds (distance) C4'-P energy: -100.470 bonds (distance) P-C4' energy: -104.848 flat angles C4'-P-C4' energy: -117.237 flat angles P-C4'-P energy: -74.018 tors. eta vs tors. theta energy: -183.564 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2094.765568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.765568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.497798 (E_RNA) where: Base-Base interactions energy: -1511.345 where: short stacking energy: -605.187 Base-Backbone interact. energy: -2.106 local terms energy: -584.046280 where: bonds (distance) C4'-P energy: -105.039 bonds (distance) P-C4' energy: -105.210 flat angles C4'-P-C4' energy: -125.076 flat angles P-C4'-P energy: -81.274 tors. eta vs tors. theta energy: -167.448 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: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1911.446349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.446349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.665069 (E_RNA) where: Base-Base interactions energy: -1379.550 where: short stacking energy: -586.632 Base-Backbone interact. energy: -2.115 local terms energy: -535.999591 where: bonds (distance) C4'-P energy: -86.520 bonds (distance) P-C4' energy: -103.359 flat angles C4'-P-C4' energy: -115.610 flat angles P-C4'-P energy: -79.708 tors. eta vs tors. theta energy: -150.803 Dist. restrs. and SS energy: 6.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1904.788135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.788135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.749517 (E_RNA) where: Base-Base interactions energy: -1360.949 where: short stacking energy: -562.245 Base-Backbone interact. energy: -3.496 local terms energy: -545.304301 where: bonds (distance) C4'-P energy: -89.611 bonds (distance) P-C4' energy: -114.832 flat angles C4'-P-C4' energy: -117.613 flat angles P-C4'-P energy: -68.102 tors. eta vs tors. theta energy: -155.147 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: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1769.218095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.218095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.956602 (E_RNA) where: Base-Base interactions energy: -1259.283 where: short stacking energy: -513.304 Base-Backbone interact. energy: -2.541 local terms energy: -510.133264 where: bonds (distance) C4'-P energy: -90.197 bonds (distance) P-C4' energy: -105.406 flat angles C4'-P-C4' energy: -106.654 flat angles P-C4'-P energy: -72.833 tors. eta vs tors. theta energy: -135.043 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1688.648182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.648182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.856588 (E_RNA) where: Base-Base interactions energy: -1213.572 where: short stacking energy: -491.193 Base-Backbone interact. energy: -0.798 local terms energy: -484.485827 where: bonds (distance) C4'-P energy: -85.249 bonds (distance) P-C4' energy: -100.037 flat angles C4'-P-C4' energy: -107.423 flat angles P-C4'-P energy: -66.630 tors. eta vs tors. theta energy: -125.148 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: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1558.530163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.530163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.310655 (E_RNA) where: Base-Base interactions energy: -1108.553 where: short stacking energy: -471.087 Base-Backbone interact. energy: -0.265 local terms energy: -454.493346 where: bonds (distance) C4'-P energy: -87.544 bonds (distance) P-C4' energy: -93.683 flat angles C4'-P-C4' energy: -105.421 flat angles P-C4'-P energy: -62.904 tors. eta vs tors. theta energy: -104.942 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: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1434.125132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.125132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.779588 (E_RNA) where: Base-Base interactions energy: -1036.627 where: short stacking energy: -419.411 Base-Backbone interact. energy: 0.615 local terms energy: -415.767094 where: bonds (distance) C4'-P energy: -82.254 bonds (distance) P-C4' energy: -102.256 flat angles C4'-P-C4' energy: -79.472 flat angles P-C4'-P energy: -65.635 tors. eta vs tors. theta energy: -86.151 Dist. restrs. and SS energy: 17.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2257.786693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.786693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.097769 (E_RNA) where: Base-Base interactions energy: -1615.687 where: short stacking energy: -681.715 Base-Backbone interact. energy: -1.278 local terms energy: -647.132445 where: bonds (distance) C4'-P energy: -110.152 bonds (distance) P-C4' energy: -119.404 flat angles C4'-P-C4' energy: -133.077 flat angles P-C4'-P energy: -96.256 tors. eta vs tors. theta energy: -188.243 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2186.890170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.890170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.005170 (E_RNA) where: Base-Base interactions energy: -1589.571 where: short stacking energy: -641.715 Base-Backbone interact. energy: -3.479 local terms energy: -595.955063 where: bonds (distance) C4'-P energy: -106.113 bonds (distance) P-C4' energy: -115.539 flat angles C4'-P-C4' energy: -121.894 flat angles P-C4'-P energy: -87.598 tors. eta vs tors. theta energy: -164.810 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: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2150.947353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.947353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.426298 (E_RNA) where: Base-Base interactions energy: -1555.046 where: short stacking energy: -623.855 Base-Backbone interact. energy: -2.869 local terms energy: -599.512074 where: bonds (distance) C4'-P energy: -104.869 bonds (distance) P-C4' energy: -107.561 flat angles C4'-P-C4' energy: -124.586 flat angles P-C4'-P energy: -85.582 tors. eta vs tors. theta energy: -176.914 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2048.792330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.792330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.617974 (E_RNA) where: Base-Base interactions energy: -1486.400 where: short stacking energy: -625.624 Base-Backbone interact. energy: -1.295 local terms energy: -562.923843 where: bonds (distance) C4'-P energy: -96.205 bonds (distance) P-C4' energy: -87.478 flat angles C4'-P-C4' energy: -122.040 flat angles P-C4'-P energy: -87.522 tors. eta vs tors. theta energy: -169.679 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1949.153351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.153351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.895839 (E_RNA) where: Base-Base interactions energy: -1395.310 where: short stacking energy: -572.595 Base-Backbone interact. energy: -1.644 local terms energy: -555.942410 where: bonds (distance) C4'-P energy: -104.696 bonds (distance) P-C4' energy: -104.023 flat angles C4'-P-C4' energy: -123.698 flat angles P-C4'-P energy: -78.216 tors. eta vs tors. theta energy: -145.309 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1883.554781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.554781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.814248 (E_RNA) where: Base-Base interactions energy: -1353.641 where: short stacking energy: -540.587 Base-Backbone interact. energy: -0.368 local terms energy: -534.805191 where: bonds (distance) C4'-P energy: -94.354 bonds (distance) P-C4' energy: -97.791 flat angles C4'-P-C4' energy: -121.426 flat angles P-C4'-P energy: -78.467 tors. eta vs tors. theta energy: -142.768 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: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1767.575407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.575407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.565941 (E_RNA) where: Base-Base interactions energy: -1275.397 where: short stacking energy: -527.250 Base-Backbone interact. energy: 0.213 local terms energy: -495.381779 where: bonds (distance) C4'-P energy: -91.982 bonds (distance) P-C4' energy: -104.149 flat angles C4'-P-C4' energy: -105.356 flat angles P-C4'-P energy: -61.688 tors. eta vs tors. theta energy: -132.208 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1697.956234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.956234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.387922 (E_RNA) where: Base-Base interactions energy: -1206.223 where: short stacking energy: -515.246 Base-Backbone interact. energy: -2.702 local terms energy: -500.463123 where: bonds (distance) C4'-P energy: -91.443 bonds (distance) P-C4' energy: -96.692 flat angles C4'-P-C4' energy: -109.550 flat angles P-C4'-P energy: -73.530 tors. eta vs tors. theta energy: -129.248 Dist. restrs. and SS energy: 11.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1549.222309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.222309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.972513 (E_RNA) where: Base-Base interactions energy: -1119.572 where: short stacking energy: -463.665 Base-Backbone interact. energy: 2.779 local terms energy: -442.179405 where: bonds (distance) C4'-P energy: -85.492 bonds (distance) P-C4' energy: -82.149 flat angles C4'-P-C4' energy: -99.254 flat angles P-C4'-P energy: -61.119 tors. eta vs tors. theta energy: -114.166 Dist. restrs. and SS energy: 9.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1499.180998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.180998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.769839 (E_RNA) where: Base-Base interactions energy: -1070.638 where: short stacking energy: -437.280 Base-Backbone interact. energy: 0.427 local terms energy: -442.558493 where: bonds (distance) C4'-P energy: -93.188 bonds (distance) P-C4' energy: -71.791 flat angles C4'-P-C4' energy: -103.080 flat angles P-C4'-P energy: -66.579 tors. eta vs tors. theta energy: -107.919 Dist. restrs. and SS energy: 13.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2256.278186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.278186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.811539 (E_RNA) where: Base-Base interactions energy: -1633.687 where: short stacking energy: -690.364 Base-Backbone interact. energy: -2.737 local terms energy: -626.387775 where: bonds (distance) C4'-P energy: -110.017 bonds (distance) P-C4' energy: -106.787 flat angles C4'-P-C4' energy: -127.345 flat angles P-C4'-P energy: -96.003 tors. eta vs tors. theta energy: -186.235 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2175.643941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.643941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.853031 (E_RNA) where: Base-Base interactions energy: -1584.672 where: short stacking energy: -637.637 Base-Backbone interact. energy: -1.601 local terms energy: -591.579577 where: bonds (distance) C4'-P energy: -101.850 bonds (distance) P-C4' energy: -101.265 flat angles C4'-P-C4' energy: -132.635 flat angles P-C4'-P energy: -86.311 tors. eta vs tors. theta energy: -169.518 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2139.139317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.139317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.195986 (E_RNA) where: Base-Base interactions energy: -1542.310 where: short stacking energy: -652.166 Base-Backbone interact. energy: -2.437 local terms energy: -598.448945 where: bonds (distance) C4'-P energy: -94.484 bonds (distance) P-C4' energy: -115.347 flat angles C4'-P-C4' energy: -126.585 flat angles P-C4'-P energy: -88.567 tors. eta vs tors. theta energy: -173.466 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2024.773455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.773455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.013827 (E_RNA) where: Base-Base interactions energy: -1456.687 where: short stacking energy: -632.033 Base-Backbone interact. energy: -3.040 local terms energy: -568.286277 where: bonds (distance) C4'-P energy: -109.999 bonds (distance) P-C4' energy: -94.658 flat angles C4'-P-C4' energy: -123.391 flat angles P-C4'-P energy: -72.506 tors. eta vs tors. theta energy: -167.732 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: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1953.377164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.377164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.051204 (E_RNA) where: Base-Base interactions energy: -1426.344 where: short stacking energy: -593.917 Base-Backbone interact. energy: -1.184 local terms energy: -529.523626 where: bonds (distance) C4'-P energy: -86.700 bonds (distance) P-C4' energy: -97.083 flat angles C4'-P-C4' energy: -119.745 flat angles P-C4'-P energy: -65.088 tors. eta vs tors. theta energy: -160.907 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1891.651227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.651227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.642873 (E_RNA) where: Base-Base interactions energy: -1368.540 where: short stacking energy: -566.302 Base-Backbone interact. energy: 1.611 local terms energy: -532.713860 where: bonds (distance) C4'-P energy: -96.389 bonds (distance) P-C4' energy: -93.877 flat angles C4'-P-C4' energy: -117.609 flat angles P-C4'-P energy: -81.261 tors. eta vs tors. theta energy: -143.579 Dist. restrs. and SS energy: 7.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1804.856622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.856622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.005618 (E_RNA) where: Base-Base interactions energy: -1287.450 where: short stacking energy: -518.250 Base-Backbone interact. energy: -0.908 local terms energy: -518.647638 where: bonds (distance) C4'-P energy: -105.924 bonds (distance) P-C4' energy: -109.991 flat angles C4'-P-C4' energy: -112.124 flat angles P-C4'-P energy: -70.101 tors. eta vs tors. theta energy: -120.508 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1664.068017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.068017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.819600 (E_RNA) where: Base-Base interactions energy: -1186.819 where: short stacking energy: -475.095 Base-Backbone interact. energy: -1.597 local terms energy: -482.403620 where: bonds (distance) C4'-P energy: -101.036 bonds (distance) P-C4' energy: -87.669 flat angles C4'-P-C4' energy: -101.102 flat angles P-C4'-P energy: -68.407 tors. eta vs tors. theta energy: -124.189 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1569.914850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.914850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.339206 (E_RNA) where: Base-Base interactions energy: -1112.564 where: short stacking energy: -476.917 Base-Backbone interact. energy: 2.573 local terms energy: -465.347862 where: bonds (distance) C4'-P energy: -79.974 bonds (distance) P-C4' energy: -102.069 flat angles C4'-P-C4' energy: -102.338 flat angles P-C4'-P energy: -74.138 tors. eta vs tors. theta energy: -106.828 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: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1459.707131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.707131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.957925 (E_RNA) where: Base-Base interactions energy: -1048.259 where: short stacking energy: -438.683 Base-Backbone interact. energy: -1.110 local terms energy: -418.588886 where: bonds (distance) C4'-P energy: -84.884 bonds (distance) P-C4' energy: -92.729 flat angles C4'-P-C4' energy: -85.001 flat angles P-C4'-P energy: -65.460 tors. eta vs tors. theta energy: -90.514 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2242.287148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.287148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.050713 (E_RNA) where: Base-Base interactions energy: -1619.732 where: short stacking energy: -686.792 Base-Backbone interact. energy: 5.838 local terms energy: -634.155940 where: bonds (distance) C4'-P energy: -111.988 bonds (distance) P-C4' energy: -98.498 flat angles C4'-P-C4' energy: -136.519 flat angles P-C4'-P energy: -95.594 tors. eta vs tors. theta energy: -191.558 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2200.209556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.209556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.284618 (E_RNA) where: Base-Base interactions energy: -1604.899 where: short stacking energy: -649.774 Base-Backbone interact. energy: -0.984 local terms energy: -597.401517 where: bonds (distance) C4'-P energy: -104.296 bonds (distance) P-C4' energy: -119.625 flat angles C4'-P-C4' energy: -129.584 flat angles P-C4'-P energy: -76.364 tors. eta vs tors. theta energy: -167.532 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2143.023693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.023693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.322438 (E_RNA) where: Base-Base interactions energy: -1537.636 where: short stacking energy: -651.080 Base-Backbone interact. energy: -0.212 local terms energy: -611.475061 where: bonds (distance) C4'-P energy: -107.237 bonds (distance) P-C4' energy: -115.670 flat angles C4'-P-C4' energy: -133.702 flat angles P-C4'-P energy: -76.293 tors. eta vs tors. theta energy: -178.573 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: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2020.803369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.803369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.069948 (E_RNA) where: Base-Base interactions energy: -1446.895 where: short stacking energy: -585.497 Base-Backbone interact. energy: 0.346 local terms energy: -576.520681 where: bonds (distance) C4'-P energy: -116.885 bonds (distance) P-C4' energy: -105.807 flat angles C4'-P-C4' energy: -125.611 flat angles P-C4'-P energy: -69.086 tors. eta vs tors. theta energy: -159.132 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1970.987762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.987762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.665187 (E_RNA) where: Base-Base interactions energy: -1432.874 where: short stacking energy: -578.645 Base-Backbone interact. energy: -1.607 local terms energy: -540.184186 where: bonds (distance) C4'-P energy: -92.722 bonds (distance) P-C4' energy: -87.568 flat angles C4'-P-C4' energy: -116.823 flat angles P-C4'-P energy: -86.260 tors. eta vs tors. theta energy: -156.811 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1902.775635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.775635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.283693 (E_RNA) where: Base-Base interactions energy: -1376.662 where: short stacking energy: -535.115 Base-Backbone interact. energy: -0.798 local terms energy: -530.823613 where: bonds (distance) C4'-P energy: -92.494 bonds (distance) P-C4' energy: -97.240 flat angles C4'-P-C4' energy: -101.222 flat angles P-C4'-P energy: -87.058 tors. eta vs tors. theta energy: -152.810 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: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1744.710799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.710799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.451626 (E_RNA) where: Base-Base interactions energy: -1238.655 where: short stacking energy: -533.916 Base-Backbone interact. energy: -1.962 local terms energy: -508.834148 where: bonds (distance) C4'-P energy: -98.608 bonds (distance) P-C4' energy: -93.178 flat angles C4'-P-C4' energy: -110.138 flat angles P-C4'-P energy: -72.950 tors. eta vs tors. theta energy: -133.961 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1728.720654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.720654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.491520 (E_RNA) where: Base-Base interactions energy: -1233.569 where: short stacking energy: -530.923 Base-Backbone interact. energy: -4.218 local terms energy: -498.704037 where: bonds (distance) C4'-P energy: -93.156 bonds (distance) P-C4' energy: -90.735 flat angles C4'-P-C4' energy: -102.080 flat angles P-C4'-P energy: -69.332 tors. eta vs tors. theta energy: -143.402 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1540.511619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.511619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.181336 (E_RNA) where: Base-Base interactions energy: -1126.291 where: short stacking energy: -462.871 Base-Backbone interact. energy: -1.417 local terms energy: -422.472564 where: bonds (distance) C4'-P energy: -90.806 bonds (distance) P-C4' energy: -93.657 flat angles C4'-P-C4' energy: -91.562 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -104.357 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: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1443.723397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.723397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.480912 (E_RNA) where: Base-Base interactions energy: -1058.516 where: short stacking energy: -426.935 Base-Backbone interact. energy: 3.095 local terms energy: -399.059702 where: bonds (distance) C4'-P energy: -79.899 bonds (distance) P-C4' energy: -84.349 flat angles C4'-P-C4' energy: -105.692 flat angles P-C4'-P energy: -49.933 tors. eta vs tors. theta energy: -79.186 Dist. restrs. and SS energy: 10.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2237.699179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.699179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.032396 (E_RNA) where: Base-Base interactions energy: -1624.822 where: short stacking energy: -669.198 Base-Backbone interact. energy: -2.044 local terms energy: -617.165976 where: bonds (distance) C4'-P energy: -110.175 bonds (distance) P-C4' energy: -101.396 flat angles C4'-P-C4' energy: -131.933 flat angles P-C4'-P energy: -93.960 tors. eta vs tors. theta energy: -179.701 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2186.197522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.197522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.831894 (E_RNA) where: Base-Base interactions energy: -1600.683 where: short stacking energy: -641.485 Base-Backbone interact. energy: -2.703 local terms energy: -584.446137 where: bonds (distance) C4'-P energy: -98.163 bonds (distance) P-C4' energy: -111.396 flat angles C4'-P-C4' energy: -125.451 flat angles P-C4'-P energy: -83.185 tors. eta vs tors. theta energy: -166.251 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: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2126.020031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.020031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.002091 (E_RNA) where: Base-Base interactions energy: -1538.658 where: short stacking energy: -637.666 Base-Backbone interact. energy: -1.626 local terms energy: -591.717709 where: bonds (distance) C4'-P energy: -114.121 bonds (distance) P-C4' energy: -111.786 flat angles C4'-P-C4' energy: -125.486 flat angles P-C4'-P energy: -58.432 tors. eta vs tors. theta energy: -181.893 Dist. restrs. and SS energy: 5.982 (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: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2027.534964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.534964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.306964 (E_RNA) where: Base-Base interactions energy: -1438.976 where: short stacking energy: -588.641 Base-Backbone interact. energy: -1.171 local terms energy: -590.159434 where: bonds (distance) C4'-P energy: -96.779 bonds (distance) P-C4' energy: -116.130 flat angles C4'-P-C4' energy: -128.988 flat angles P-C4'-P energy: -78.672 tors. eta vs tors. theta energy: -169.590 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1993.925574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.925574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.584422 (E_RNA) where: Base-Base interactions energy: -1429.235 where: short stacking energy: -575.879 Base-Backbone interact. energy: -0.601 local terms energy: -567.748595 where: bonds (distance) C4'-P energy: -105.474 bonds (distance) P-C4' energy: -102.926 flat angles C4'-P-C4' energy: -116.464 flat angles P-C4'-P energy: -81.624 tors. eta vs tors. theta energy: -161.261 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1914.689251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.689251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.372211 (E_RNA) where: Base-Base interactions energy: -1383.298 where: short stacking energy: -563.128 Base-Backbone interact. energy: -1.813 local terms energy: -535.262059 where: bonds (distance) C4'-P energy: -97.237 bonds (distance) P-C4' energy: -91.517 flat angles C4'-P-C4' energy: -116.276 flat angles P-C4'-P energy: -83.567 tors. eta vs tors. theta energy: -146.665 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: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1780.297907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.297907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.238618 (E_RNA) where: Base-Base interactions energy: -1276.951 where: short stacking energy: -523.409 Base-Backbone interact. energy: -1.648 local terms energy: -502.639390 where: bonds (distance) C4'-P energy: -91.058 bonds (distance) P-C4' energy: -101.612 flat angles C4'-P-C4' energy: -106.151 flat angles P-C4'-P energy: -71.822 tors. eta vs tors. theta energy: -131.997 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: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1705.051395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.051395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.908682 (E_RNA) where: Base-Base interactions energy: -1226.895 where: short stacking energy: -510.387 Base-Backbone interact. energy: -0.784 local terms energy: -489.229298 where: bonds (distance) C4'-P energy: -92.645 bonds (distance) P-C4' energy: -100.391 flat angles C4'-P-C4' energy: -89.649 flat angles P-C4'-P energy: -68.968 tors. eta vs tors. theta energy: -137.576 Dist. restrs. and SS energy: 11.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1579.176810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.176810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.332343 (E_RNA) where: Base-Base interactions energy: -1142.650 where: short stacking energy: -484.534 Base-Backbone interact. energy: -2.715 local terms energy: -440.967565 where: bonds (distance) C4'-P energy: -78.441 bonds (distance) P-C4' energy: -77.943 flat angles C4'-P-C4' energy: -108.737 flat angles P-C4'-P energy: -60.891 tors. eta vs tors. theta energy: -114.956 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: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1453.525827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.525827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.769569 (E_RNA) where: Base-Base interactions energy: -1042.854 where: short stacking energy: -426.764 Base-Backbone interact. energy: -2.147 local terms energy: -417.768599 where: bonds (distance) C4'-P energy: -80.923 bonds (distance) P-C4' energy: -96.001 flat angles C4'-P-C4' energy: -83.641 flat angles P-C4'-P energy: -56.563 tors. eta vs tors. theta energy: -100.641 Dist. restrs. and SS energy: 9.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2218.861537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.861537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.312396 (E_RNA) where: Base-Base interactions energy: -1605.701 where: short stacking energy: -653.933 Base-Backbone interact. energy: -1.658 local terms energy: -615.952611 where: bonds (distance) C4'-P energy: -111.714 bonds (distance) P-C4' energy: -118.178 flat angles C4'-P-C4' energy: -132.157 flat angles P-C4'-P energy: -78.855 tors. eta vs tors. theta energy: -175.050 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2191.746692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.746692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.057946 (E_RNA) where: Base-Base interactions energy: -1566.279 where: short stacking energy: -630.919 Base-Backbone interact. energy: -1.170 local terms energy: -626.608986 where: bonds (distance) C4'-P energy: -104.622 bonds (distance) P-C4' energy: -130.078 flat angles C4'-P-C4' energy: -128.682 flat angles P-C4'-P energy: -90.739 tors. eta vs tors. theta energy: -172.488 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: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2122.073852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.073852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.453013 (E_RNA) where: Base-Base interactions energy: -1531.936 where: short stacking energy: -636.866 Base-Backbone interact. energy: -1.531 local terms energy: -593.986215 where: bonds (distance) C4'-P energy: -106.485 bonds (distance) P-C4' energy: -113.033 flat angles C4'-P-C4' energy: -119.102 flat angles P-C4'-P energy: -77.024 tors. eta vs tors. theta energy: -178.343 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2060.976066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.976066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.708772 (E_RNA) where: Base-Base interactions energy: -1474.766 where: short stacking energy: -586.411 Base-Backbone interact. energy: -0.597 local terms energy: -588.345556 where: bonds (distance) C4'-P energy: -122.297 bonds (distance) P-C4' energy: -102.443 flat angles C4'-P-C4' energy: -126.488 flat angles P-C4'-P energy: -70.129 tors. eta vs tors. theta energy: -166.989 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -2018.775088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.775088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.948987 (E_RNA) where: Base-Base interactions energy: -1457.460 where: short stacking energy: -600.290 Base-Backbone interact. energy: -1.369 local terms energy: -563.120034 where: bonds (distance) C4'-P energy: -96.690 bonds (distance) P-C4' energy: -108.859 flat angles C4'-P-C4' energy: -120.461 flat angles P-C4'-P energy: -76.381 tors. eta vs tors. theta energy: -160.729 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1890.410790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.410790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.438167 (E_RNA) where: Base-Base interactions energy: -1391.649 where: short stacking energy: -560.804 Base-Backbone interact. energy: -0.902 local terms energy: -503.887359 where: bonds (distance) C4'-P energy: -94.268 bonds (distance) P-C4' energy: -99.181 flat angles C4'-P-C4' energy: -108.765 flat angles P-C4'-P energy: -62.535 tors. eta vs tors. theta energy: -139.138 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1821.387842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.387842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.200058 (E_RNA) where: Base-Base interactions energy: -1301.674 where: short stacking energy: -553.989 Base-Backbone interact. energy: -2.135 local terms energy: -519.391664 where: bonds (distance) C4'-P energy: -89.354 bonds (distance) P-C4' energy: -103.706 flat angles C4'-P-C4' energy: -105.839 flat angles P-C4'-P energy: -70.824 tors. eta vs tors. theta energy: -149.668 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: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1722.718523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.718523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.403621 (E_RNA) where: Base-Base interactions energy: -1265.482 where: short stacking energy: -541.752 Base-Backbone interact. energy: 0.403 local terms energy: -463.324886 where: bonds (distance) C4'-P energy: -69.043 bonds (distance) P-C4' energy: -80.106 flat angles C4'-P-C4' energy: -110.099 flat angles P-C4'-P energy: -65.416 tors. eta vs tors. theta energy: -138.662 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1555.241153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.241153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.925110 (E_RNA) where: Base-Base interactions energy: -1104.503 where: short stacking energy: -463.169 Base-Backbone interact. energy: -2.581 local terms energy: -453.841209 where: bonds (distance) C4'-P energy: -91.118 bonds (distance) P-C4' energy: -76.393 flat angles C4'-P-C4' energy: -103.282 flat angles P-C4'-P energy: -62.703 tors. eta vs tors. theta energy: -120.344 Dist. restrs. and SS energy: 5.684 (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: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1461.187971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.187971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.995615 (E_RNA) where: Base-Base interactions energy: -1036.071 where: short stacking energy: -416.882 Base-Backbone interact. energy: 0.590 local terms energy: -436.514689 where: bonds (distance) C4'-P energy: -80.434 bonds (distance) P-C4' energy: -92.100 flat angles C4'-P-C4' energy: -102.912 flat angles P-C4'-P energy: -69.823 tors. eta vs tors. theta energy: -91.246 Dist. restrs. and SS energy: 10.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2253.370538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.370538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.241949 (E_RNA) where: Base-Base interactions energy: -1643.593 where: short stacking energy: -689.769 Base-Backbone interact. energy: -2.698 local terms energy: -616.950923 where: bonds (distance) C4'-P energy: -102.908 bonds (distance) P-C4' energy: -98.615 flat angles C4'-P-C4' energy: -134.543 flat angles P-C4'-P energy: -94.259 tors. eta vs tors. theta energy: -186.625 Dist. restrs. and SS energy: 9.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2181.564027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.564027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.897302 (E_RNA) where: Base-Base interactions energy: -1573.580 where: short stacking energy: -644.063 Base-Backbone interact. energy: -2.456 local terms energy: -607.860980 where: bonds (distance) C4'-P energy: -121.416 bonds (distance) P-C4' energy: -102.107 flat angles C4'-P-C4' energy: -134.072 flat angles P-C4'-P energy: -84.889 tors. eta vs tors. theta energy: -165.377 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: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2136.715433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.715433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.192295 (E_RNA) where: Base-Base interactions energy: -1527.946 where: short stacking energy: -633.147 Base-Backbone interact. energy: -2.616 local terms energy: -613.630079 where: bonds (distance) C4'-P energy: -113.257 bonds (distance) P-C4' energy: -118.289 flat angles C4'-P-C4' energy: -123.547 flat angles P-C4'-P energy: -71.795 tors. eta vs tors. theta energy: -186.741 Dist. restrs. and SS energy: 7.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2038.095218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.095218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.668225 (E_RNA) where: Base-Base interactions energy: -1470.981 where: short stacking energy: -617.555 Base-Backbone interact. energy: 0.524 local terms energy: -571.211977 where: bonds (distance) C4'-P energy: -92.335 bonds (distance) P-C4' energy: -102.848 flat angles C4'-P-C4' energy: -131.816 flat angles P-C4'-P energy: -76.902 tors. eta vs tors. theta energy: -167.312 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1920.065041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.065041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.596615 (E_RNA) where: Base-Base interactions energy: -1372.822 where: short stacking energy: -546.490 Base-Backbone interact. energy: -1.692 local terms energy: -548.082595 where: bonds (distance) C4'-P energy: -103.649 bonds (distance) P-C4' energy: -107.743 flat angles C4'-P-C4' energy: -120.481 flat angles P-C4'-P energy: -74.957 tors. eta vs tors. theta energy: -141.253 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1810.330556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.330556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.417599 (E_RNA) where: Base-Base interactions energy: -1306.081 where: short stacking energy: -534.481 Base-Backbone interact. energy: 2.110 local terms energy: -507.446820 where: bonds (distance) C4'-P energy: -98.992 bonds (distance) P-C4' energy: -85.704 flat angles C4'-P-C4' energy: -114.594 flat angles P-C4'-P energy: -77.627 tors. eta vs tors. theta energy: -130.530 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: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1858.031912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.031912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.914159 (E_RNA) where: Base-Base interactions energy: -1328.049 where: short stacking energy: -540.333 Base-Backbone interact. energy: 0.463 local terms energy: -536.328165 where: bonds (distance) C4'-P energy: -89.300 bonds (distance) P-C4' energy: -109.275 flat angles C4'-P-C4' energy: -118.741 flat angles P-C4'-P energy: -71.280 tors. eta vs tors. theta energy: -147.731 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1738.546761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.546761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.321638 (E_RNA) where: Base-Base interactions energy: -1249.084 where: short stacking energy: -552.569 Base-Backbone interact. energy: -0.097 local terms energy: -497.140012 where: bonds (distance) C4'-P energy: -85.471 bonds (distance) P-C4' energy: -82.171 flat angles C4'-P-C4' energy: -116.023 flat angles P-C4'-P energy: -65.483 tors. eta vs tors. theta energy: -147.991 Dist. restrs. and SS energy: 7.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1576.048613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.048613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.994042 (E_RNA) where: Base-Base interactions energy: -1105.131 where: short stacking energy: -444.046 Base-Backbone interact. energy: -2.493 local terms energy: -472.369938 where: bonds (distance) C4'-P energy: -89.530 bonds (distance) P-C4' energy: -94.508 flat angles C4'-P-C4' energy: -110.516 flat angles P-C4'-P energy: -65.462 tors. eta vs tors. theta energy: -112.354 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: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1450.533739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.533739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.006540 (E_RNA) where: Base-Base interactions energy: -1065.770 where: short stacking energy: -437.941 Base-Backbone interact. energy: 3.001 local terms energy: -400.237963 where: bonds (distance) C4'-P energy: -81.395 bonds (distance) P-C4' energy: -75.450 flat angles C4'-P-C4' energy: -80.190 flat angles P-C4'-P energy: -52.033 tors. eta vs tors. theta energy: -111.170 Dist. restrs. and SS energy: 12.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2246.213546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.213546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.235961 (E_RNA) where: Base-Base interactions energy: -1617.744 where: short stacking energy: -663.881 Base-Backbone interact. energy: -0.261 local terms energy: -635.230832 where: bonds (distance) C4'-P energy: -125.328 bonds (distance) P-C4' energy: -99.387 flat angles C4'-P-C4' energy: -130.836 flat angles P-C4'-P energy: -95.539 tors. eta vs tors. theta energy: -184.141 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2181.651976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.651976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.409041 (E_RNA) where: Base-Base interactions energy: -1597.834 where: short stacking energy: -655.540 Base-Backbone interact. energy: 3.572 local terms energy: -590.146476 where: bonds (distance) C4'-P energy: -108.516 bonds (distance) P-C4' energy: -106.037 flat angles C4'-P-C4' energy: -127.069 flat angles P-C4'-P energy: -74.664 tors. eta vs tors. theta energy: -173.860 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2150.623872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.623872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.148448 (E_RNA) where: Base-Base interactions energy: -1542.502 where: short stacking energy: -648.034 Base-Backbone interact. energy: -4.909 local terms energy: -610.737445 where: bonds (distance) C4'-P energy: -83.645 bonds (distance) P-C4' energy: -115.983 flat angles C4'-P-C4' energy: -130.494 flat angles P-C4'-P energy: -89.212 tors. eta vs tors. theta energy: -191.403 Dist. restrs. and SS energy: 7.525 (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: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2068.884051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.884051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.670740 (E_RNA) where: Base-Base interactions energy: -1483.155 where: short stacking energy: -617.854 Base-Backbone interact. energy: -0.050 local terms energy: -588.465701 where: bonds (distance) C4'-P energy: -107.633 bonds (distance) P-C4' energy: -108.289 flat angles C4'-P-C4' energy: -123.640 flat angles P-C4'-P energy: -77.608 tors. eta vs tors. theta energy: -171.296 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1839.785951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.785951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.890569 (E_RNA) where: Base-Base interactions energy: -1313.435 where: short stacking energy: -562.257 Base-Backbone interact. energy: -0.335 local terms energy: -528.120432 where: bonds (distance) C4'-P energy: -97.759 bonds (distance) P-C4' energy: -103.679 flat angles C4'-P-C4' energy: -106.464 flat angles P-C4'-P energy: -81.042 tors. eta vs tors. theta energy: -139.176 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1876.834061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.834061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.425469 (E_RNA) where: Base-Base interactions energy: -1344.201 where: short stacking energy: -560.024 Base-Backbone interact. energy: -1.653 local terms energy: -536.570736 where: bonds (distance) C4'-P energy: -108.066 bonds (distance) P-C4' energy: -101.391 flat angles C4'-P-C4' energy: -101.519 flat angles P-C4'-P energy: -79.555 tors. eta vs tors. theta energy: -146.040 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: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1839.146665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.146665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.065984 (E_RNA) where: Base-Base interactions energy: -1344.896 where: short stacking energy: -536.172 Base-Backbone interact. energy: -3.180 local terms energy: -496.989977 where: bonds (distance) C4'-P energy: -81.668 bonds (distance) P-C4' energy: -93.982 flat angles C4'-P-C4' energy: -108.303 flat angles P-C4'-P energy: -81.020 tors. eta vs tors. theta energy: -132.016 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: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1740.217858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.217858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.369962 (E_RNA) where: Base-Base interactions energy: -1233.434 where: short stacking energy: -514.740 Base-Backbone interact. energy: 0.011 local terms energy: -512.946534 where: bonds (distance) C4'-P energy: -87.532 bonds (distance) P-C4' energy: -94.188 flat angles C4'-P-C4' energy: -116.155 flat angles P-C4'-P energy: -74.697 tors. eta vs tors. theta energy: -140.374 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1599.323295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.323295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.196934 (E_RNA) where: Base-Base interactions energy: -1142.321 where: short stacking energy: -500.421 Base-Backbone interact. energy: 1.229 local terms energy: -466.105432 where: bonds (distance) C4'-P energy: -85.824 bonds (distance) P-C4' energy: -90.581 flat angles C4'-P-C4' energy: -90.411 flat angles P-C4'-P energy: -68.163 tors. eta vs tors. theta energy: -131.126 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: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1426.138529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.138529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.417391 (E_RNA) where: Base-Base interactions energy: -1042.242 where: short stacking energy: -448.929 Base-Backbone interact. energy: -2.298 local terms energy: -403.877361 where: bonds (distance) C4'-P energy: -89.406 bonds (distance) P-C4' energy: -72.865 flat angles C4'-P-C4' energy: -87.020 flat angles P-C4'-P energy: -50.972 tors. eta vs tors. theta energy: -103.614 Dist. restrs. and SS energy: 22.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2248.667407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.667407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.209196 (E_RNA) where: Base-Base interactions energy: -1618.649 where: short stacking energy: -674.254 Base-Backbone interact. energy: -1.173 local terms energy: -636.387280 where: bonds (distance) C4'-P energy: -109.054 bonds (distance) P-C4' energy: -108.365 flat angles C4'-P-C4' energy: -133.013 flat angles P-C4'-P energy: -98.472 tors. eta vs tors. theta energy: -187.483 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: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2185.043302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.043302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.652150 (E_RNA) where: Base-Base interactions energy: -1589.467 where: short stacking energy: -658.032 Base-Backbone interact. energy: -2.422 local terms energy: -600.762776 where: bonds (distance) C4'-P energy: -111.248 bonds (distance) P-C4' energy: -103.427 flat angles C4'-P-C4' energy: -125.644 flat angles P-C4'-P energy: -82.543 tors. eta vs tors. theta energy: -177.902 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: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2139.440927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.440927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.746957 (E_RNA) where: Base-Base interactions energy: -1548.981 where: short stacking energy: -603.195 Base-Backbone interact. energy: -1.325 local terms energy: -593.441514 where: bonds (distance) C4'-P energy: -110.345 bonds (distance) P-C4' energy: -112.406 flat angles C4'-P-C4' energy: -129.142 flat angles P-C4'-P energy: -83.156 tors. eta vs tors. theta energy: -158.393 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2049.350996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.350996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.290095 (E_RNA) where: Base-Base interactions energy: -1486.853 where: short stacking energy: -628.369 Base-Backbone interact. energy: 0.260 local terms energy: -565.697553 where: bonds (distance) C4'-P energy: -86.088 bonds (distance) P-C4' energy: -105.024 flat angles C4'-P-C4' energy: -131.403 flat angles P-C4'-P energy: -81.889 tors. eta vs tors. theta energy: -161.293 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1872.527028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.527028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.918838 (E_RNA) where: Base-Base interactions energy: -1318.530 where: short stacking energy: -542.729 Base-Backbone interact. energy: -2.988 local terms energy: -553.400751 where: bonds (distance) C4'-P energy: -100.388 bonds (distance) P-C4' energy: -106.446 flat angles C4'-P-C4' energy: -117.992 flat angles P-C4'-P energy: -86.033 tors. eta vs tors. theta energy: -142.541 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: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1858.908918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.908918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.239356 (E_RNA) where: Base-Base interactions energy: -1343.851 where: short stacking energy: -551.476 Base-Backbone interact. energy: 0.175 local terms energy: -518.562989 where: bonds (distance) C4'-P energy: -88.902 bonds (distance) P-C4' energy: -102.517 flat angles C4'-P-C4' energy: -112.722 flat angles P-C4'-P energy: -70.037 tors. eta vs tors. theta energy: -144.385 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1837.564451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.564451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.843454 (E_RNA) where: Base-Base interactions energy: -1315.574 where: short stacking energy: -540.516 Base-Backbone interact. energy: -0.742 local terms energy: -528.527520 where: bonds (distance) C4'-P energy: -99.462 bonds (distance) P-C4' energy: -103.716 flat angles C4'-P-C4' energy: -109.880 flat angles P-C4'-P energy: -69.542 tors. eta vs tors. theta energy: -145.928 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1704.655659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.655659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.488229 (E_RNA) where: Base-Base interactions energy: -1211.769 where: short stacking energy: -494.987 Base-Backbone interact. energy: 3.398 local terms energy: -501.117693 where: bonds (distance) C4'-P energy: -93.365 bonds (distance) P-C4' energy: -85.870 flat angles C4'-P-C4' energy: -115.348 flat angles P-C4'-P energy: -73.817 tors. eta vs tors. theta energy: -132.718 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1585.344485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.344485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.085364 (E_RNA) where: Base-Base interactions energy: -1105.523 where: short stacking energy: -466.352 Base-Backbone interact. energy: -0.274 local terms energy: -487.288245 where: bonds (distance) C4'-P energy: -95.190 bonds (distance) P-C4' energy: -105.480 flat angles C4'-P-C4' energy: -107.030 flat angles P-C4'-P energy: -71.607 tors. eta vs tors. theta energy: -107.981 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1447.221105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.221105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.943679 (E_RNA) where: Base-Base interactions energy: -1046.129 where: short stacking energy: -443.708 Base-Backbone interact. energy: 1.130 local terms energy: -422.944700 where: bonds (distance) C4'-P energy: -82.432 bonds (distance) P-C4' energy: -105.848 flat angles C4'-P-C4' energy: -88.131 flat angles P-C4'-P energy: -51.840 tors. eta vs tors. theta energy: -94.693 Dist. restrs. and SS energy: 20.723 (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: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2259.847126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.847126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.449422 (E_RNA) where: Base-Base interactions energy: -1635.066 where: short stacking energy: -677.200 Base-Backbone interact. energy: -2.700 local terms energy: -628.682779 where: bonds (distance) C4'-P energy: -117.998 bonds (distance) P-C4' energy: -99.977 flat angles C4'-P-C4' energy: -134.420 flat angles P-C4'-P energy: -85.100 tors. eta vs tors. theta energy: -191.188 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2169.568847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.568847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.202181 (E_RNA) where: Base-Base interactions energy: -1574.420 where: short stacking energy: -657.773 Base-Backbone interact. energy: -1.280 local terms energy: -600.501903 where: bonds (distance) C4'-P energy: -105.412 bonds (distance) P-C4' energy: -90.665 flat angles C4'-P-C4' energy: -136.807 flat angles P-C4'-P energy: -87.904 tors. eta vs tors. theta energy: -179.714 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2145.767049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.767049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.723096 (E_RNA) where: Base-Base interactions energy: -1574.875 where: short stacking energy: -632.895 Base-Backbone interact. energy: -2.579 local terms energy: -572.268427 where: bonds (distance) C4'-P energy: -87.892 bonds (distance) P-C4' energy: -97.496 flat angles C4'-P-C4' energy: -134.741 flat angles P-C4'-P energy: -83.203 tors. eta vs tors. theta energy: -168.937 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2040.312956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.312956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.394341 (E_RNA) where: Base-Base interactions energy: -1488.219 where: short stacking energy: -627.106 Base-Backbone interact. energy: -1.637 local terms energy: -555.538865 where: bonds (distance) C4'-P energy: -97.477 bonds (distance) P-C4' energy: -105.287 flat angles C4'-P-C4' energy: -122.749 flat angles P-C4'-P energy: -72.549 tors. eta vs tors. theta energy: -157.476 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1891.890254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.890254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.952255 (E_RNA) where: Base-Base interactions energy: -1360.913 where: short stacking energy: -571.747 Base-Backbone interact. energy: -0.413 local terms energy: -532.626163 where: bonds (distance) C4'-P energy: -99.187 bonds (distance) P-C4' energy: -97.213 flat angles C4'-P-C4' energy: -117.542 flat angles P-C4'-P energy: -73.487 tors. eta vs tors. theta energy: -145.197 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1848.036634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.036634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.937296 (E_RNA) where: Base-Base interactions energy: -1331.889 where: short stacking energy: -551.481 Base-Backbone interact. energy: -1.559 local terms energy: -520.489026 where: bonds (distance) C4'-P energy: -96.473 bonds (distance) P-C4' energy: -86.194 flat angles C4'-P-C4' energy: -112.428 flat angles P-C4'-P energy: -82.385 tors. eta vs tors. theta energy: -143.008 Dist. restrs. and SS energy: 5.901 (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: 410 Temperature: 1.200000 Total energy: -1845.041293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.041293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.520247 (E_RNA) where: Base-Base interactions energy: -1319.646 where: short stacking energy: -541.877 Base-Backbone interact. energy: 0.164 local terms energy: -533.038227 where: bonds (distance) C4'-P energy: -92.347 bonds (distance) P-C4' energy: -99.327 flat angles C4'-P-C4' energy: -109.712 flat angles P-C4'-P energy: -86.430 tors. eta vs tors. theta energy: -145.222 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: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1711.322694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.322694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.606860 (E_RNA) where: Base-Base interactions energy: -1208.775 where: short stacking energy: -502.710 Base-Backbone interact. energy: 0.410 local terms energy: -507.242381 where: bonds (distance) C4'-P energy: -89.597 bonds (distance) P-C4' energy: -100.469 flat angles C4'-P-C4' energy: -123.250 flat angles P-C4'-P energy: -59.729 tors. eta vs tors. theta energy: -134.198 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: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1486.387912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.387912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.874263 (E_RNA) where: Base-Base interactions energy: -1058.915 where: short stacking energy: -432.160 Base-Backbone interact. energy: 0.474 local terms energy: -437.432984 where: bonds (distance) C4'-P energy: -98.050 bonds (distance) P-C4' energy: -79.685 flat angles C4'-P-C4' energy: -99.834 flat angles P-C4'-P energy: -70.000 tors. eta vs tors. theta energy: -89.864 Dist. restrs. and SS energy: 9.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1529.652572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.652572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.990489 (E_RNA) where: Base-Base interactions energy: -1099.703 where: short stacking energy: -446.053 Base-Backbone interact. energy: 0.622 local terms energy: -434.909317 where: bonds (distance) C4'-P energy: -63.273 bonds (distance) P-C4' energy: -93.562 flat angles C4'-P-C4' energy: -102.128 flat angles P-C4'-P energy: -64.760 tors. eta vs tors. theta energy: -111.186 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: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2248.854803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.854803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.121419 (E_RNA) where: Base-Base interactions energy: -1614.907 where: short stacking energy: -681.903 Base-Backbone interact. energy: -0.557 local terms energy: -639.657312 where: bonds (distance) C4'-P energy: -115.175 bonds (distance) P-C4' energy: -110.155 flat angles C4'-P-C4' energy: -138.840 flat angles P-C4'-P energy: -85.131 tors. eta vs tors. theta energy: -190.357 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2200.407589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.407589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.614843 (E_RNA) where: Base-Base interactions energy: -1597.517 where: short stacking energy: -659.647 Base-Backbone interact. energy: -3.227 local terms energy: -605.871359 where: bonds (distance) C4'-P energy: -109.559 bonds (distance) P-C4' energy: -107.740 flat angles C4'-P-C4' energy: -126.033 flat angles P-C4'-P energy: -88.584 tors. eta vs tors. theta energy: -173.955 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2138.173360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.173360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.423318 (E_RNA) where: Base-Base interactions energy: -1533.943 where: short stacking energy: -597.911 Base-Backbone interact. energy: -0.298 local terms energy: -607.182503 where: bonds (distance) C4'-P energy: -109.075 bonds (distance) P-C4' energy: -108.901 flat angles C4'-P-C4' energy: -129.532 flat angles P-C4'-P energy: -87.692 tors. eta vs tors. theta energy: -171.983 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2036.538867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.538867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.015600 (E_RNA) where: Base-Base interactions energy: -1492.312 where: short stacking energy: -590.343 Base-Backbone interact. energy: 0.895 local terms energy: -553.599308 where: bonds (distance) C4'-P energy: -97.179 bonds (distance) P-C4' energy: -104.808 flat angles C4'-P-C4' energy: -122.121 flat angles P-C4'-P energy: -75.590 tors. eta vs tors. theta energy: -153.902 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: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1879.077649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.077649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.574994 (E_RNA) where: Base-Base interactions energy: -1359.457 where: short stacking energy: -547.251 Base-Backbone interact. energy: 0.319 local terms energy: -524.437494 where: bonds (distance) C4'-P energy: -89.595 bonds (distance) P-C4' energy: -93.128 flat angles C4'-P-C4' energy: -122.164 flat angles P-C4'-P energy: -70.104 tors. eta vs tors. theta energy: -149.447 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1877.660356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.660356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.540805 (E_RNA) where: Base-Base interactions energy: -1373.416 where: short stacking energy: -577.792 Base-Backbone interact. energy: 3.147 local terms energy: -513.271354 where: bonds (distance) C4'-P energy: -76.691 bonds (distance) P-C4' energy: -86.557 flat angles C4'-P-C4' energy: -113.434 flat angles P-C4'-P energy: -78.295 tors. eta vs tors. theta energy: -158.295 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1815.205720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.205720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.447595 (E_RNA) where: Base-Base interactions energy: -1313.705 where: short stacking energy: -520.397 Base-Backbone interact. energy: -2.217 local terms energy: -502.526259 where: bonds (distance) C4'-P energy: -86.441 bonds (distance) P-C4' energy: -98.245 flat angles C4'-P-C4' energy: -105.385 flat angles P-C4'-P energy: -71.030 tors. eta vs tors. theta energy: -141.425 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1739.286218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.286218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.096461 (E_RNA) where: Base-Base interactions energy: -1258.371 where: short stacking energy: -526.000 Base-Backbone interact. energy: -2.488 local terms energy: -487.238251 where: bonds (distance) C4'-P energy: -96.294 bonds (distance) P-C4' energy: -82.979 flat angles C4'-P-C4' energy: -109.759 flat angles P-C4'-P energy: -62.462 tors. eta vs tors. theta energy: -135.744 Dist. restrs. and SS energy: 8.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1478.139764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.139764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.300242 (E_RNA) where: Base-Base interactions energy: -1063.708 where: short stacking energy: -436.744 Base-Backbone interact. energy: 0.366 local terms energy: -426.958467 where: bonds (distance) C4'-P energy: -94.474 bonds (distance) P-C4' energy: -76.042 flat angles C4'-P-C4' energy: -105.138 flat angles P-C4'-P energy: -59.313 tors. eta vs tors. theta energy: -91.990 Dist. restrs. and SS energy: 12.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1562.463934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.463934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.003660 (E_RNA) where: Base-Base interactions energy: -1108.874 where: short stacking energy: -452.490 Base-Backbone interact. energy: -0.948 local terms energy: -461.181508 where: bonds (distance) C4'-P energy: -100.496 bonds (distance) P-C4' energy: -87.698 flat angles C4'-P-C4' energy: -95.807 flat angles P-C4'-P energy: -66.994 tors. eta vs tors. theta energy: -110.186 Dist. restrs. and SS energy: 8.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2245.337656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.337656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.344886 (E_RNA) where: Base-Base interactions energy: -1619.410 where: short stacking energy: -655.937 Base-Backbone interact. energy: -2.012 local terms energy: -630.922070 where: bonds (distance) C4'-P energy: -106.028 bonds (distance) P-C4' energy: -124.225 flat angles C4'-P-C4' energy: -128.955 flat angles P-C4'-P energy: -86.435 tors. eta vs tors. theta energy: -185.278 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2199.195689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.195689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.119223 (E_RNA) where: Base-Base interactions energy: -1583.410 where: short stacking energy: -677.364 Base-Backbone interact. energy: -5.080 local terms energy: -618.628394 where: bonds (distance) C4'-P energy: -106.602 bonds (distance) P-C4' energy: -112.656 flat angles C4'-P-C4' energy: -128.577 flat angles P-C4'-P energy: -86.050 tors. eta vs tors. theta energy: -184.743 Dist. restrs. and SS energy: 7.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2140.662256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.662256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.157664 (E_RNA) where: Base-Base interactions energy: -1594.963 where: short stacking energy: -629.097 Base-Backbone interact. energy: -1.791 local terms energy: -546.403932 where: bonds (distance) C4'-P energy: -104.543 bonds (distance) P-C4' energy: -89.370 flat angles C4'-P-C4' energy: -118.793 flat angles P-C4'-P energy: -68.260 tors. eta vs tors. theta energy: -165.439 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2019.487002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.487002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.834984 (E_RNA) where: Base-Base interactions energy: -1484.019 where: short stacking energy: -586.335 Base-Backbone interact. energy: -1.082 local terms energy: -538.734677 where: bonds (distance) C4'-P energy: -105.003 bonds (distance) P-C4' energy: -88.390 flat angles C4'-P-C4' energy: -115.926 flat angles P-C4'-P energy: -70.842 tors. eta vs tors. theta energy: -158.575 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: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1898.570534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.570534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.929559 (E_RNA) where: Base-Base interactions energy: -1343.046 where: short stacking energy: -564.041 Base-Backbone interact. energy: -0.953 local terms energy: -561.930142 where: bonds (distance) C4'-P energy: -99.164 bonds (distance) P-C4' energy: -116.733 flat angles C4'-P-C4' energy: -115.427 flat angles P-C4'-P energy: -74.372 tors. eta vs tors. theta energy: -156.234 Dist. restrs. and SS energy: 7.359 (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: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1842.085653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.085653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.218275 (E_RNA) where: Base-Base interactions energy: -1334.727 where: short stacking energy: -530.410 Base-Backbone interact. energy: -0.200 local terms energy: -509.291817 where: bonds (distance) C4'-P energy: -89.914 bonds (distance) P-C4' energy: -97.052 flat angles C4'-P-C4' energy: -115.445 flat angles P-C4'-P energy: -71.231 tors. eta vs tors. theta energy: -135.650 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: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1826.298727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.298727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.113002 (E_RNA) where: Base-Base interactions energy: -1339.349 where: short stacking energy: -560.463 Base-Backbone interact. energy: -2.355 local terms energy: -492.409525 where: bonds (distance) C4'-P energy: -83.737 bonds (distance) P-C4' energy: -93.872 flat angles C4'-P-C4' energy: -111.022 flat angles P-C4'-P energy: -61.883 tors. eta vs tors. theta energy: -141.896 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1673.233148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.233148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.373182 (E_RNA) where: Base-Base interactions energy: -1201.101 where: short stacking energy: -514.132 Base-Backbone interact. energy: 0.009 local terms energy: -482.281222 where: bonds (distance) C4'-P energy: -91.975 bonds (distance) P-C4' energy: -92.640 flat angles C4'-P-C4' energy: -96.123 flat angles P-C4'-P energy: -65.471 tors. eta vs tors. theta energy: -136.072 Dist. restrs. and SS energy: 10.140 (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: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1591.145525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.145525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.679268 (E_RNA) where: Base-Base interactions energy: -1145.344 where: short stacking energy: -501.682 Base-Backbone interact. energy: 0.072 local terms energy: -449.406822 where: bonds (distance) C4'-P energy: -90.984 bonds (distance) P-C4' energy: -82.693 flat angles C4'-P-C4' energy: -100.625 flat angles P-C4'-P energy: -63.112 tors. eta vs tors. theta energy: -111.993 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: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1467.563220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.563220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.020045 (E_RNA) where: Base-Base interactions energy: -1070.433 where: short stacking energy: -442.009 Base-Backbone interact. energy: -1.624 local terms energy: -406.962406 where: bonds (distance) C4'-P energy: -97.523 bonds (distance) P-C4' energy: -74.381 flat angles C4'-P-C4' energy: -91.293 flat angles P-C4'-P energy: -51.017 tors. eta vs tors. theta energy: -92.748 Dist. restrs. and SS energy: 11.457 (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: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2250.486868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.486868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.100112 (E_RNA) where: Base-Base interactions energy: -1631.524 where: short stacking energy: -669.620 Base-Backbone interact. energy: -0.281 local terms energy: -624.295654 where: bonds (distance) C4'-P energy: -113.441 bonds (distance) P-C4' energy: -110.323 flat angles C4'-P-C4' energy: -131.556 flat angles P-C4'-P energy: -91.169 tors. eta vs tors. theta energy: -177.807 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2179.827978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.827978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.513383 (E_RNA) where: Base-Base interactions energy: -1576.578 where: short stacking energy: -654.786 Base-Backbone interact. energy: 0.541 local terms energy: -610.476814 where: bonds (distance) C4'-P energy: -105.216 bonds (distance) P-C4' energy: -108.572 flat angles C4'-P-C4' energy: -125.931 flat angles P-C4'-P energy: -86.409 tors. eta vs tors. theta energy: -184.349 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2137.027632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.027632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.472963 (E_RNA) where: Base-Base interactions energy: -1563.470 where: short stacking energy: -629.175 Base-Backbone interact. energy: -1.408 local terms energy: -574.594982 where: bonds (distance) C4'-P energy: -94.527 bonds (distance) P-C4' energy: -93.973 flat angles C4'-P-C4' energy: -131.313 flat angles P-C4'-P energy: -89.230 tors. eta vs tors. theta energy: -165.552 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2039.644075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.644075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.148448 (E_RNA) where: Base-Base interactions energy: -1481.895 where: short stacking energy: -604.406 Base-Backbone interact. energy: -2.928 local terms energy: -558.324918 where: bonds (distance) C4'-P energy: -86.547 bonds (distance) P-C4' energy: -97.225 flat angles C4'-P-C4' energy: -129.151 flat angles P-C4'-P energy: -82.893 tors. eta vs tors. theta energy: -162.509 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1902.947702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.947702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.382830 (E_RNA) where: Base-Base interactions energy: -1362.631 where: short stacking energy: -583.527 Base-Backbone interact. energy: -2.938 local terms energy: -542.813642 where: bonds (distance) C4'-P energy: -87.904 bonds (distance) P-C4' energy: -108.404 flat angles C4'-P-C4' energy: -117.430 flat angles P-C4'-P energy: -72.501 tors. eta vs tors. theta energy: -156.574 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1901.148579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.148579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.758055 (E_RNA) where: Base-Base interactions energy: -1398.723 where: short stacking energy: -590.106 Base-Backbone interact. energy: 1.126 local terms energy: -507.161187 where: bonds (distance) C4'-P energy: -97.759 bonds (distance) P-C4' energy: -97.324 flat angles C4'-P-C4' energy: -92.247 flat angles P-C4'-P energy: -70.130 tors. eta vs tors. theta energy: -149.702 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1805.626561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.626561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.935651 (E_RNA) where: Base-Base interactions energy: -1274.116 where: short stacking energy: -529.507 Base-Backbone interact. energy: -0.764 local terms energy: -532.055528 where: bonds (distance) C4'-P energy: -88.056 bonds (distance) P-C4' energy: -99.612 flat angles C4'-P-C4' energy: -122.745 flat angles P-C4'-P energy: -75.507 tors. eta vs tors. theta energy: -146.136 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: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1683.340764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.340764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.999406 (E_RNA) where: Base-Base interactions energy: -1223.252 where: short stacking energy: -523.194 Base-Backbone interact. energy: 2.158 local terms energy: -474.906317 where: bonds (distance) C4'-P energy: -71.755 bonds (distance) P-C4' energy: -105.999 flat angles C4'-P-C4' energy: -99.192 flat angles P-C4'-P energy: -69.139 tors. eta vs tors. theta energy: -128.822 Dist. restrs. and SS energy: 12.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1565.211754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.211754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.594847 (E_RNA) where: Base-Base interactions energy: -1127.483 where: short stacking energy: -478.165 Base-Backbone interact. energy: 2.231 local terms energy: -447.342295 where: bonds (distance) C4'-P energy: -82.075 bonds (distance) P-C4' energy: -87.487 flat angles C4'-P-C4' energy: -108.200 flat angles P-C4'-P energy: -58.222 tors. eta vs tors. theta energy: -111.358 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: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1460.569906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.569906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.851390 (E_RNA) where: Base-Base interactions energy: -1068.562 where: short stacking energy: -465.593 Base-Backbone interact. energy: 5.206 local terms energy: -412.495844 where: bonds (distance) C4'-P energy: -73.136 bonds (distance) P-C4' energy: -75.582 flat angles C4'-P-C4' energy: -91.383 flat angles P-C4'-P energy: -63.212 tors. eta vs tors. theta energy: -109.182 Dist. restrs. and SS energy: 15.281 (S_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: 414 Temperature: 0.900000 Total energy: -2237.305098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.305098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.653764 (E_RNA) where: Base-Base interactions energy: -1606.693 where: short stacking energy: -652.778 Base-Backbone interact. energy: 2.852 local terms energy: -640.812520 where: bonds (distance) C4'-P energy: -110.516 bonds (distance) P-C4' energy: -108.128 flat angles C4'-P-C4' energy: -139.694 flat angles P-C4'-P energy: -91.127 tors. eta vs tors. theta energy: -191.347 Dist. restrs. and SS energy: 7.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2180.056481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.056481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.869780 (E_RNA) where: Base-Base interactions energy: -1555.130 where: short stacking energy: -640.664 Base-Backbone interact. energy: -0.629 local terms energy: -631.110621 where: bonds (distance) C4'-P energy: -105.255 bonds (distance) P-C4' energy: -122.288 flat angles C4'-P-C4' energy: -131.672 flat angles P-C4'-P energy: -88.974 tors. eta vs tors. theta energy: -182.922 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2161.548788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.548788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.470347 (E_RNA) where: Base-Base interactions energy: -1568.361 where: short stacking energy: -635.915 Base-Backbone interact. energy: -1.253 local terms energy: -594.857271 where: bonds (distance) C4'-P energy: -95.800 bonds (distance) P-C4' energy: -124.606 flat angles C4'-P-C4' energy: -128.817 flat angles P-C4'-P energy: -76.736 tors. eta vs tors. theta energy: -168.898 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2024.149422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.149422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.150400 (E_RNA) where: Base-Base interactions energy: -1472.176 where: short stacking energy: -596.132 Base-Backbone interact. energy: -2.773 local terms energy: -553.200493 where: bonds (distance) C4'-P energy: -93.036 bonds (distance) P-C4' energy: -99.749 flat angles C4'-P-C4' energy: -121.934 flat angles P-C4'-P energy: -77.358 tors. eta vs tors. theta energy: -161.123 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1889.159149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.159149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.781664 (E_RNA) where: Base-Base interactions energy: -1399.456 where: short stacking energy: -562.403 Base-Backbone interact. energy: 1.315 local terms energy: -496.640708 where: bonds (distance) C4'-P energy: -91.281 bonds (distance) P-C4' energy: -90.787 flat angles C4'-P-C4' energy: -85.956 flat angles P-C4'-P energy: -84.083 tors. eta vs tors. theta energy: -144.534 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1876.611187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.611187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.386001 (E_RNA) where: Base-Base interactions energy: -1342.230 where: short stacking energy: -577.808 Base-Backbone interact. energy: -1.133 local terms energy: -537.022775 where: bonds (distance) C4'-P energy: -104.740 bonds (distance) P-C4' energy: -107.571 flat angles C4'-P-C4' energy: -113.252 flat angles P-C4'-P energy: -74.420 tors. eta vs tors. theta energy: -137.041 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: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1788.277577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.277577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.001095 (E_RNA) where: Base-Base interactions energy: -1238.509 where: short stacking energy: -512.001 Base-Backbone interact. energy: -3.577 local terms energy: -548.915027 where: bonds (distance) C4'-P energy: -100.227 bonds (distance) P-C4' energy: -113.909 flat angles C4'-P-C4' energy: -122.431 flat angles P-C4'-P energy: -77.942 tors. eta vs tors. theta energy: -134.406 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: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1694.717810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.717810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.046632 (E_RNA) where: Base-Base interactions energy: -1223.165 where: short stacking energy: -492.312 Base-Backbone interact. energy: -1.609 local terms energy: -479.272645 where: bonds (distance) C4'-P energy: -80.079 bonds (distance) P-C4' energy: -87.903 flat angles C4'-P-C4' energy: -111.097 flat angles P-C4'-P energy: -70.164 tors. eta vs tors. theta energy: -130.030 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: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1567.139347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.139347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.498311 (E_RNA) where: Base-Base interactions energy: -1119.780 where: short stacking energy: -453.814 Base-Backbone interact. energy: -1.890 local terms energy: -458.828709 where: bonds (distance) C4'-P energy: -95.313 bonds (distance) P-C4' energy: -85.861 flat angles C4'-P-C4' energy: -98.902 flat angles P-C4'-P energy: -61.366 tors. eta vs tors. theta energy: -117.387 Dist. restrs. and SS energy: 13.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1529.589638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.589638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.918911 (E_RNA) where: Base-Base interactions energy: -1088.650 where: short stacking energy: -460.836 Base-Backbone interact. energy: -2.245 local terms energy: -444.024014 where: bonds (distance) C4'-P energy: -67.097 bonds (distance) P-C4' energy: -100.007 flat angles C4'-P-C4' energy: -96.970 flat angles P-C4'-P energy: -68.046 tors. eta vs tors. theta energy: -111.904 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: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2232.969323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.969323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.011202 (E_RNA) where: Base-Base interactions energy: -1640.998 where: short stacking energy: -665.420 Base-Backbone interact. energy: 4.490 local terms energy: -602.503130 where: bonds (distance) C4'-P energy: -107.000 bonds (distance) P-C4' energy: -105.555 flat angles C4'-P-C4' energy: -120.612 flat angles P-C4'-P energy: -84.744 tors. eta vs tors. theta energy: -184.592 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2179.508548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.508548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.918854 (E_RNA) where: Base-Base interactions energy: -1589.520 where: short stacking energy: -649.165 Base-Backbone interact. energy: -1.157 local terms energy: -598.242085 where: bonds (distance) C4'-P energy: -112.044 bonds (distance) P-C4' energy: -101.997 flat angles C4'-P-C4' energy: -122.546 flat angles P-C4'-P energy: -85.257 tors. eta vs tors. theta energy: -176.398 Dist. restrs. and SS energy: 9.410 (S_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: 415 Temperature: 1.000000 Total energy: -2158.744772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.744772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.125263 (E_RNA) where: Base-Base interactions energy: -1576.545 where: short stacking energy: -627.552 Base-Backbone interact. energy: -5.929 local terms energy: -578.650947 where: bonds (distance) C4'-P energy: -109.877 bonds (distance) P-C4' energy: -89.470 flat angles C4'-P-C4' energy: -124.296 flat angles P-C4'-P energy: -86.687 tors. eta vs tors. theta energy: -168.322 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2059.626084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.626084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.390409 (E_RNA) where: Base-Base interactions energy: -1489.524 where: short stacking energy: -623.671 Base-Backbone interact. energy: 1.189 local terms energy: -575.054867 where: bonds (distance) C4'-P energy: -104.697 bonds (distance) P-C4' energy: -96.350 flat angles C4'-P-C4' energy: -129.668 flat angles P-C4'-P energy: -90.662 tors. eta vs tors. theta energy: -153.678 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1928.619181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.619181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.047263 (E_RNA) where: Base-Base interactions energy: -1389.853 where: short stacking energy: -578.623 Base-Backbone interact. energy: -5.048 local terms energy: -540.145960 where: bonds (distance) C4'-P energy: -92.325 bonds (distance) P-C4' energy: -97.452 flat angles C4'-P-C4' energy: -111.282 flat angles P-C4'-P energy: -81.954 tors. eta vs tors. theta energy: -157.133 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: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1883.686531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.686531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.027253 (E_RNA) where: Base-Base interactions energy: -1344.623 where: short stacking energy: -549.012 Base-Backbone interact. energy: -0.776 local terms energy: -545.628132 where: bonds (distance) C4'-P energy: -106.742 bonds (distance) P-C4' energy: -101.557 flat angles C4'-P-C4' energy: -116.791 flat angles P-C4'-P energy: -78.288 tors. eta vs tors. theta energy: -142.250 Dist. restrs. and SS energy: 7.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1779.827637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.827637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.240888 (E_RNA) where: Base-Base interactions energy: -1280.370 where: short stacking energy: -530.549 Base-Backbone interact. energy: -0.497 local terms energy: -501.374072 where: bonds (distance) C4'-P energy: -95.674 bonds (distance) P-C4' energy: -92.381 flat angles C4'-P-C4' energy: -113.603 flat angles P-C4'-P energy: -66.234 tors. eta vs tors. theta energy: -133.482 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1704.374977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.374977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.339808 (E_RNA) where: Base-Base interactions energy: -1204.092 where: short stacking energy: -509.873 Base-Backbone interact. energy: -2.776 local terms energy: -506.471857 where: bonds (distance) C4'-P energy: -91.066 bonds (distance) P-C4' energy: -89.590 flat angles C4'-P-C4' energy: -105.409 flat angles P-C4'-P energy: -90.639 tors. eta vs tors. theta energy: -129.768 Dist. restrs. and SS energy: 8.965 (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: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1527.097734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.097734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.502198 (E_RNA) where: Base-Base interactions energy: -1090.876 where: short stacking energy: -449.321 Base-Backbone interact. energy: -2.999 local terms energy: -443.626983 where: bonds (distance) C4'-P energy: -91.856 bonds (distance) P-C4' energy: -86.300 flat angles C4'-P-C4' energy: -90.650 flat angles P-C4'-P energy: -60.273 tors. eta vs tors. theta energy: -114.548 Dist. restrs. and SS energy: 10.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1554.647283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.647283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.527926 (E_RNA) where: Base-Base interactions energy: -1114.668 where: short stacking energy: -471.835 Base-Backbone interact. energy: 0.682 local terms energy: -451.541862 where: bonds (distance) C4'-P energy: -82.340 bonds (distance) P-C4' energy: -99.795 flat angles C4'-P-C4' energy: -112.653 flat angles P-C4'-P energy: -47.446 tors. eta vs tors. theta energy: -109.308 Dist. restrs. and SS energy: 10.881 (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: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2236.186918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.186918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.989571 (E_RNA) where: Base-Base interactions energy: -1636.300 where: short stacking energy: -683.890 Base-Backbone interact. energy: -2.020 local terms energy: -604.669923 where: bonds (distance) C4'-P energy: -104.903 bonds (distance) P-C4' energy: -121.258 flat angles C4'-P-C4' energy: -122.213 flat angles P-C4'-P energy: -73.110 tors. eta vs tors. theta energy: -183.186 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: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2174.098274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.098274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.322288 (E_RNA) where: Base-Base interactions energy: -1567.142 where: short stacking energy: -627.768 Base-Backbone interact. energy: -0.935 local terms energy: -612.245192 where: bonds (distance) C4'-P energy: -111.155 bonds (distance) P-C4' energy: -112.185 flat angles C4'-P-C4' energy: -128.641 flat angles P-C4'-P energy: -86.659 tors. eta vs tors. theta energy: -173.605 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2128.824234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.824234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.609052 (E_RNA) where: Base-Base interactions energy: -1552.941 where: short stacking energy: -624.907 Base-Backbone interact. energy: -1.529 local terms energy: -577.139629 where: bonds (distance) C4'-P energy: -106.208 bonds (distance) P-C4' energy: -99.590 flat angles C4'-P-C4' energy: -124.043 flat angles P-C4'-P energy: -82.722 tors. eta vs tors. theta energy: -164.578 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: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2067.530757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.530757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.417962 (E_RNA) where: Base-Base interactions energy: -1490.900 where: short stacking energy: -603.453 Base-Backbone interact. energy: -1.122 local terms energy: -579.395672 where: bonds (distance) C4'-P energy: -112.054 bonds (distance) P-C4' energy: -110.355 flat angles C4'-P-C4' energy: -123.021 flat angles P-C4'-P energy: -72.842 tors. eta vs tors. theta energy: -161.123 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1901.396082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.396082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.113167 (E_RNA) where: Base-Base interactions energy: -1382.939 where: short stacking energy: -560.618 Base-Backbone interact. energy: -1.806 local terms energy: -523.367953 where: bonds (distance) C4'-P energy: -90.870 bonds (distance) P-C4' energy: -103.656 flat angles C4'-P-C4' energy: -117.507 flat angles P-C4'-P energy: -67.650 tors. eta vs tors. theta energy: -143.686 Dist. restrs. and SS energy: 6.717 (S_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: 416 Temperature: 1.150000 Total energy: -1893.698560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.698560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.904769 (E_RNA) where: Base-Base interactions energy: -1334.199 where: short stacking energy: -579.340 Base-Backbone interact. energy: -2.814 local terms energy: -561.892249 where: bonds (distance) C4'-P energy: -112.017 bonds (distance) P-C4' energy: -94.134 flat angles C4'-P-C4' energy: -120.154 flat angles P-C4'-P energy: -78.247 tors. eta vs tors. theta energy: -157.340 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1791.659605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.659605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.546045 (E_RNA) where: Base-Base interactions energy: -1301.000 where: short stacking energy: -523.151 Base-Backbone interact. energy: -2.531 local terms energy: -491.014669 where: bonds (distance) C4'-P energy: -100.013 bonds (distance) P-C4' energy: -91.731 flat angles C4'-P-C4' energy: -100.631 flat angles P-C4'-P energy: -63.573 tors. eta vs tors. theta energy: -135.068 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1668.168593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.168593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.101919 (E_RNA) where: Base-Base interactions energy: -1200.280 where: short stacking energy: -468.942 Base-Backbone interact. energy: 0.133 local terms energy: -473.955138 where: bonds (distance) C4'-P energy: -102.314 bonds (distance) P-C4' energy: -82.686 flat angles C4'-P-C4' energy: -100.044 flat angles P-C4'-P energy: -68.423 tors. eta vs tors. theta energy: -120.489 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1578.961562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.961562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.609470 (E_RNA) where: Base-Base interactions energy: -1134.501 where: short stacking energy: -447.829 Base-Backbone interact. energy: -0.327 local terms energy: -449.781343 where: bonds (distance) C4'-P energy: -78.185 bonds (distance) P-C4' energy: -103.907 flat angles C4'-P-C4' energy: -93.925 flat angles P-C4'-P energy: -59.817 tors. eta vs tors. theta energy: -113.948 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1478.280768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.280768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.161629 (E_RNA) where: Base-Base interactions energy: -1048.320 where: short stacking energy: -429.140 Base-Backbone interact. energy: -2.708 local terms energy: -441.132844 where: bonds (distance) C4'-P energy: -94.407 bonds (distance) P-C4' energy: -93.294 flat angles C4'-P-C4' energy: -105.034 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -100.550 Dist. restrs. and SS energy: 13.881 (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: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2216.656320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.656320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.727204 (E_RNA) where: Base-Base interactions energy: -1617.332 where: short stacking energy: -685.339 Base-Backbone interact. energy: -1.638 local terms energy: -604.756913 where: bonds (distance) C4'-P energy: -100.790 bonds (distance) P-C4' energy: -97.226 flat angles C4'-P-C4' energy: -128.389 flat angles P-C4'-P energy: -90.697 tors. eta vs tors. theta energy: -187.654 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2165.216118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.216118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.465633 (E_RNA) where: Base-Base interactions energy: -1549.765 where: short stacking energy: -657.878 Base-Backbone interact. energy: -1.758 local terms energy: -622.943053 where: bonds (distance) C4'-P energy: -110.742 bonds (distance) P-C4' energy: -111.238 flat angles C4'-P-C4' energy: -131.044 flat angles P-C4'-P energy: -93.457 tors. eta vs tors. theta energy: -176.462 Dist. restrs. and SS energy: 9.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2105.733370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.733370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.931317 (E_RNA) where: Base-Base interactions energy: -1530.265 where: short stacking energy: -621.518 Base-Backbone interact. energy: -1.492 local terms energy: -575.174663 where: bonds (distance) C4'-P energy: -98.447 bonds (distance) P-C4' energy: -111.225 flat angles C4'-P-C4' energy: -126.023 flat angles P-C4'-P energy: -77.285 tors. eta vs tors. theta energy: -162.194 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2072.844735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.844735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.654988 (E_RNA) where: Base-Base interactions energy: -1496.018 where: short stacking energy: -619.319 Base-Backbone interact. energy: 5.003 local terms energy: -587.639991 where: bonds (distance) C4'-P energy: -97.657 bonds (distance) P-C4' energy: -113.214 flat angles C4'-P-C4' energy: -121.888 flat angles P-C4'-P energy: -86.815 tors. eta vs tors. theta energy: -168.066 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1922.268887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.268887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.284893 (E_RNA) where: Base-Base interactions energy: -1392.988 where: short stacking energy: -566.793 Base-Backbone interact. energy: -1.824 local terms energy: -531.472649 where: bonds (distance) C4'-P energy: -98.704 bonds (distance) P-C4' energy: -96.481 flat angles C4'-P-C4' energy: -108.913 flat angles P-C4'-P energy: -77.636 tors. eta vs tors. theta energy: -149.738 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: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1889.205569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.205569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.043357 (E_RNA) where: Base-Base interactions energy: -1362.326 where: short stacking energy: -558.051 Base-Backbone interact. energy: -2.265 local terms energy: -529.452708 where: bonds (distance) C4'-P energy: -95.966 bonds (distance) P-C4' energy: -102.707 flat angles C4'-P-C4' energy: -105.135 flat angles P-C4'-P energy: -68.978 tors. eta vs tors. theta energy: -156.666 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1784.955264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.955264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.340264 (E_RNA) where: Base-Base interactions energy: -1304.871 where: short stacking energy: -552.438 Base-Backbone interact. energy: -0.196 local terms energy: -481.273152 where: bonds (distance) C4'-P energy: -84.487 bonds (distance) P-C4' energy: -76.322 flat angles C4'-P-C4' energy: -112.132 flat angles P-C4'-P energy: -67.344 tors. eta vs tors. theta energy: -140.987 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: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1670.500932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.500932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.963212 (E_RNA) where: Base-Base interactions energy: -1202.303 where: short stacking energy: -512.158 Base-Backbone interact. energy: 0.537 local terms energy: -480.197923 where: bonds (distance) C4'-P energy: -79.964 bonds (distance) P-C4' energy: -100.185 flat angles C4'-P-C4' energy: -108.554 flat angles P-C4'-P energy: -72.951 tors. eta vs tors. theta energy: -118.543 Dist. restrs. and SS energy: 11.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1577.765941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.765941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.827022 (E_RNA) where: Base-Base interactions energy: -1118.257 where: short stacking energy: -462.342 Base-Backbone interact. energy: 2.383 local terms energy: -466.953462 where: bonds (distance) C4'-P energy: -96.142 bonds (distance) P-C4' energy: -98.025 flat angles C4'-P-C4' energy: -91.193 flat angles P-C4'-P energy: -65.265 tors. eta vs tors. theta energy: -116.328 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: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1495.972607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.972607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.152842 (E_RNA) where: Base-Base interactions energy: -1079.267 where: short stacking energy: -448.857 Base-Backbone interact. energy: -1.991 local terms energy: -432.894641 where: bonds (distance) C4'-P energy: -83.196 bonds (distance) P-C4' energy: -87.672 flat angles C4'-P-C4' energy: -94.574 flat angles P-C4'-P energy: -53.940 tors. eta vs tors. theta energy: -113.513 Dist. restrs. and SS energy: 18.180 (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: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2225.059765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.059765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.714872 (E_RNA) where: Base-Base interactions energy: -1604.447 where: short stacking energy: -633.851 Base-Backbone interact. energy: -2.767 local terms energy: -623.500762 where: bonds (distance) C4'-P energy: -118.290 bonds (distance) P-C4' energy: -115.357 flat angles C4'-P-C4' energy: -117.441 flat angles P-C4'-P energy: -92.414 tors. eta vs tors. theta energy: -179.999 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2176.137834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.137834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.163814 (E_RNA) where: Base-Base interactions energy: -1574.815 where: short stacking energy: -667.350 Base-Backbone interact. energy: -2.508 local terms energy: -607.840291 where: bonds (distance) C4'-P energy: -111.334 bonds (distance) P-C4' energy: -104.323 flat angles C4'-P-C4' energy: -131.805 flat angles P-C4'-P energy: -82.224 tors. eta vs tors. theta energy: -178.154 Dist. restrs. and SS energy: 9.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2142.759508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.759508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.994603 (E_RNA) where: Base-Base interactions energy: -1554.092 where: short stacking energy: -634.149 Base-Backbone interact. energy: -2.869 local terms energy: -588.033441 where: bonds (distance) C4'-P energy: -105.968 bonds (distance) P-C4' energy: -99.371 flat angles C4'-P-C4' energy: -129.050 flat angles P-C4'-P energy: -80.419 tors. eta vs tors. theta energy: -173.225 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2028.619322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.619322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.824001 (E_RNA) where: Base-Base interactions energy: -1453.858 where: short stacking energy: -605.848 Base-Backbone interact. energy: -4.547 local terms energy: -575.418684 where: bonds (distance) C4'-P energy: -105.467 bonds (distance) P-C4' energy: -110.616 flat angles C4'-P-C4' energy: -115.330 flat angles P-C4'-P energy: -80.915 tors. eta vs tors. theta energy: -163.089 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1912.388346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.388346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.132894 (E_RNA) where: Base-Base interactions energy: -1371.094 where: short stacking energy: -575.036 Base-Backbone interact. energy: -1.848 local terms energy: -545.190636 where: bonds (distance) C4'-P energy: -87.659 bonds (distance) P-C4' energy: -97.646 flat angles C4'-P-C4' energy: -125.827 flat angles P-C4'-P energy: -84.063 tors. eta vs tors. theta energy: -149.996 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1916.358551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.358551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.863162 (E_RNA) where: Base-Base interactions energy: -1394.474 where: short stacking energy: -573.450 Base-Backbone interact. energy: -4.623 local terms energy: -521.766172 where: bonds (distance) C4'-P energy: -86.099 bonds (distance) P-C4' energy: -86.758 flat angles C4'-P-C4' energy: -120.764 flat angles P-C4'-P energy: -80.747 tors. eta vs tors. theta energy: -147.398 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1783.214375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.214375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.688317 (E_RNA) where: Base-Base interactions energy: -1269.128 where: short stacking energy: -529.460 Base-Backbone interact. energy: -1.092 local terms energy: -514.467349 where: bonds (distance) C4'-P energy: -96.673 bonds (distance) P-C4' energy: -105.277 flat angles C4'-P-C4' energy: -109.321 flat angles P-C4'-P energy: -72.340 tors. eta vs tors. theta energy: -130.857 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: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1657.795204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.795204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.038298 (E_RNA) where: Base-Base interactions energy: -1211.928 where: short stacking energy: -498.669 Base-Backbone interact. energy: -4.784 local terms energy: -450.326163 where: bonds (distance) C4'-P energy: -85.917 bonds (distance) P-C4' energy: -77.287 flat angles C4'-P-C4' energy: -109.588 flat angles P-C4'-P energy: -68.804 tors. eta vs tors. theta energy: -108.731 Dist. restrs. and SS energy: 9.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1557.647879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.647879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.098269 (E_RNA) where: Base-Base interactions energy: -1082.232 where: short stacking energy: -461.046 Base-Backbone interact. energy: 3.677 local terms energy: -486.544099 where: bonds (distance) C4'-P energy: -79.768 bonds (distance) P-C4' energy: -109.150 flat angles C4'-P-C4' energy: -114.246 flat angles P-C4'-P energy: -75.128 tors. eta vs tors. theta energy: -108.251 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1423.410543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.410543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.047427 (E_RNA) where: Base-Base interactions energy: -1041.970 where: short stacking energy: -452.553 Base-Backbone interact. energy: -1.774 local terms energy: -400.303829 where: bonds (distance) C4'-P energy: -66.548 bonds (distance) P-C4' energy: -73.628 flat angles C4'-P-C4' energy: -98.971 flat angles P-C4'-P energy: -61.109 tors. eta vs tors. theta energy: -100.048 Dist. restrs. and SS energy: 20.637 (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: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2246.123370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.123370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.375235 (E_RNA) where: Base-Base interactions energy: -1601.640 where: short stacking energy: -655.167 Base-Backbone interact. energy: -2.508 local terms energy: -648.227273 where: bonds (distance) C4'-P energy: -115.049 bonds (distance) P-C4' energy: -117.360 flat angles C4'-P-C4' energy: -137.783 flat angles P-C4'-P energy: -99.930 tors. eta vs tors. theta energy: -178.106 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2163.915385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.915385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.659876 (E_RNA) where: Base-Base interactions energy: -1542.057 where: short stacking energy: -630.613 Base-Backbone interact. energy: -2.640 local terms energy: -623.962671 where: bonds (distance) C4'-P energy: -117.689 bonds (distance) P-C4' energy: -114.149 flat angles C4'-P-C4' energy: -128.726 flat angles P-C4'-P energy: -85.175 tors. eta vs tors. theta energy: -178.223 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: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2128.418707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.418707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.848891 (E_RNA) where: Base-Base interactions energy: -1524.455 where: short stacking energy: -614.737 Base-Backbone interact. energy: -1.681 local terms energy: -603.712801 where: bonds (distance) C4'-P energy: -122.347 bonds (distance) P-C4' energy: -108.110 flat angles C4'-P-C4' energy: -126.277 flat angles P-C4'-P energy: -74.550 tors. eta vs tors. theta energy: -172.429 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: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2040.072584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.072584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.764826 (E_RNA) where: Base-Base interactions energy: -1470.159 where: short stacking energy: -618.077 Base-Backbone interact. energy: -1.721 local terms energy: -572.884374 where: bonds (distance) C4'-P energy: -109.751 bonds (distance) P-C4' energy: -105.979 flat angles C4'-P-C4' energy: -118.494 flat angles P-C4'-P energy: -79.794 tors. eta vs tors. theta energy: -158.867 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1908.286601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.286601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.046903 (E_RNA) where: Base-Base interactions energy: -1379.683 where: short stacking energy: -585.579 Base-Backbone interact. energy: -2.020 local terms energy: -534.344242 where: bonds (distance) C4'-P energy: -99.540 bonds (distance) P-C4' energy: -94.534 flat angles C4'-P-C4' energy: -116.233 flat angles P-C4'-P energy: -70.594 tors. eta vs tors. theta energy: -153.444 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1936.817240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.817240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.640585 (E_RNA) where: Base-Base interactions energy: -1386.854 where: short stacking energy: -583.355 Base-Backbone interact. energy: -1.776 local terms energy: -552.011534 where: bonds (distance) C4'-P energy: -91.850 bonds (distance) P-C4' energy: -104.053 flat angles C4'-P-C4' energy: -122.388 flat angles P-C4'-P energy: -69.767 tors. eta vs tors. theta energy: -163.953 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: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1808.697541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.697541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.521002 (E_RNA) where: Base-Base interactions energy: -1284.845 where: short stacking energy: -552.988 Base-Backbone interact. energy: -2.984 local terms energy: -522.692184 where: bonds (distance) C4'-P energy: -89.728 bonds (distance) P-C4' energy: -104.413 flat angles C4'-P-C4' energy: -113.658 flat angles P-C4'-P energy: -75.871 tors. eta vs tors. theta energy: -139.023 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1668.536654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.536654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.603954 (E_RNA) where: Base-Base interactions energy: -1206.586 where: short stacking energy: -489.504 Base-Backbone interact. energy: -1.964 local terms energy: -468.053806 where: bonds (distance) C4'-P energy: -89.930 bonds (distance) P-C4' energy: -96.035 flat angles C4'-P-C4' energy: -99.787 flat angles P-C4'-P energy: -67.581 tors. eta vs tors. theta energy: -114.721 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1552.479745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.479745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.686724 (E_RNA) where: Base-Base interactions energy: -1122.120 where: short stacking energy: -460.420 Base-Backbone interact. energy: -1.043 local terms energy: -435.523082 where: bonds (distance) C4'-P energy: -76.069 bonds (distance) P-C4' energy: -86.296 flat angles C4'-P-C4' energy: -106.484 flat angles P-C4'-P energy: -58.542 tors. eta vs tors. theta energy: -108.132 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1444.545815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.545815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.004776 (E_RNA) where: Base-Base interactions energy: -1057.202 where: short stacking energy: -443.849 Base-Backbone interact. energy: 8.900 local terms energy: -411.703016 where: bonds (distance) C4'-P energy: -88.012 bonds (distance) P-C4' energy: -90.557 flat angles C4'-P-C4' energy: -85.908 flat angles P-C4'-P energy: -44.203 tors. eta vs tors. theta energy: -103.024 Dist. restrs. and SS energy: 15.459 (S_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: 420 Temperature: 0.900000 Total energy: -2251.362825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.362825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.260152 (E_RNA) where: Base-Base interactions energy: -1625.610 where: short stacking energy: -663.332 Base-Backbone interact. energy: -4.088 local terms energy: -628.562396 where: bonds (distance) C4'-P energy: -108.475 bonds (distance) P-C4' energy: -115.449 flat angles C4'-P-C4' energy: -133.205 flat angles P-C4'-P energy: -93.786 tors. eta vs tors. theta energy: -177.647 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2167.724345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.724345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.782650 (E_RNA) where: Base-Base interactions energy: -1579.162 where: short stacking energy: -648.324 Base-Backbone interact. energy: -2.715 local terms energy: -591.905955 where: bonds (distance) C4'-P energy: -90.689 bonds (distance) P-C4' energy: -110.168 flat angles C4'-P-C4' energy: -135.209 flat angles P-C4'-P energy: -82.313 tors. eta vs tors. theta energy: -173.527 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2152.626378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.626378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.811994 (E_RNA) where: Base-Base interactions energy: -1561.233 where: short stacking energy: -644.069 Base-Backbone interact. energy: -1.208 local terms energy: -592.370787 where: bonds (distance) C4'-P energy: -113.133 bonds (distance) P-C4' energy: -97.520 flat angles C4'-P-C4' energy: -132.108 flat angles P-C4'-P energy: -76.335 tors. eta vs tors. theta energy: -173.275 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2016.854198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.854198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.180719 (E_RNA) where: Base-Base interactions energy: -1453.381 where: short stacking energy: -591.679 Base-Backbone interact. energy: -0.616 local terms energy: -567.183551 where: bonds (distance) C4'-P energy: -96.430 bonds (distance) P-C4' energy: -110.715 flat angles C4'-P-C4' energy: -123.693 flat angles P-C4'-P energy: -86.449 tors. eta vs tors. theta energy: -149.896 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: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1943.291138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.291138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.802180 (E_RNA) where: Base-Base interactions energy: -1423.158 where: short stacking energy: -616.590 Base-Backbone interact. energy: -0.619 local terms energy: -522.025328 where: bonds (distance) C4'-P energy: -81.607 bonds (distance) P-C4' energy: -87.535 flat angles C4'-P-C4' energy: -115.964 flat angles P-C4'-P energy: -74.048 tors. eta vs tors. theta energy: -162.872 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1884.413558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.413558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.574098 (E_RNA) where: Base-Base interactions energy: -1371.647 where: short stacking energy: -579.301 Base-Backbone interact. energy: -1.279 local terms energy: -515.647140 where: bonds (distance) C4'-P energy: -96.470 bonds (distance) P-C4' energy: -95.306 flat angles C4'-P-C4' energy: -107.097 flat angles P-C4'-P energy: -68.065 tors. eta vs tors. theta energy: -148.710 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1799.073367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.073367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.890925 (E_RNA) where: Base-Base interactions energy: -1315.872 where: short stacking energy: -545.116 Base-Backbone interact. energy: -0.401 local terms energy: -484.616977 where: bonds (distance) C4'-P energy: -81.804 bonds (distance) P-C4' energy: -101.082 flat angles C4'-P-C4' energy: -108.875 flat angles P-C4'-P energy: -64.473 tors. eta vs tors. theta energy: -128.382 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: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1673.058838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.058838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.943449 (E_RNA) where: Base-Base interactions energy: -1218.365 where: short stacking energy: -500.225 Base-Backbone interact. energy: 1.120 local terms energy: -462.698722 where: bonds (distance) C4'-P energy: -84.331 bonds (distance) P-C4' energy: -97.302 flat angles C4'-P-C4' energy: -115.160 flat angles P-C4'-P energy: -54.380 tors. eta vs tors. theta energy: -111.526 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1583.642158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.642158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.840509 (E_RNA) where: Base-Base interactions energy: -1147.134 where: short stacking energy: -496.735 Base-Backbone interact. energy: 5.339 local terms energy: -447.045621 where: bonds (distance) C4'-P energy: -78.673 bonds (distance) P-C4' energy: -99.605 flat angles C4'-P-C4' energy: -93.624 flat angles P-C4'-P energy: -56.920 tors. eta vs tors. theta energy: -118.224 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1442.034216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.034216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.335007 (E_RNA) where: Base-Base interactions energy: -1035.012 where: short stacking energy: -418.559 Base-Backbone interact. energy: -1.545 local terms energy: -416.778011 where: bonds (distance) C4'-P energy: -69.787 bonds (distance) P-C4' energy: -81.094 flat angles C4'-P-C4' energy: -107.754 flat angles P-C4'-P energy: -63.583 tors. eta vs tors. theta energy: -94.560 Dist. restrs. and SS energy: 11.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2261.345489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.345489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.743722 (E_RNA) where: Base-Base interactions energy: -1634.661 where: short stacking energy: -652.142 Base-Backbone interact. energy: -1.233 local terms energy: -629.850090 where: bonds (distance) C4'-P energy: -112.021 bonds (distance) P-C4' energy: -118.735 flat angles C4'-P-C4' energy: -129.120 flat angles P-C4'-P energy: -96.924 tors. eta vs tors. theta energy: -173.050 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2161.687055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.687055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.809348 (E_RNA) where: Base-Base interactions energy: -1575.088 where: short stacking energy: -649.099 Base-Backbone interact. energy: -4.561 local terms energy: -586.160515 where: bonds (distance) C4'-P energy: -95.546 bonds (distance) P-C4' energy: -104.295 flat angles C4'-P-C4' energy: -122.817 flat angles P-C4'-P energy: -95.297 tors. eta vs tors. theta energy: -168.205 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2142.229007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.229007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.316109 (E_RNA) where: Base-Base interactions energy: -1542.026 where: short stacking energy: -631.886 Base-Backbone interact. energy: -2.260 local terms energy: -601.029608 where: bonds (distance) C4'-P energy: -92.445 bonds (distance) P-C4' energy: -117.944 flat angles C4'-P-C4' energy: -129.992 flat angles P-C4'-P energy: -83.637 tors. eta vs tors. theta energy: -177.011 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2016.398943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.398943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.014052 (E_RNA) where: Base-Base interactions energy: -1457.667 where: short stacking energy: -610.741 Base-Backbone interact. energy: -2.253 local terms energy: -562.093549 where: bonds (distance) C4'-P energy: -90.839 bonds (distance) P-C4' energy: -101.391 flat angles C4'-P-C4' energy: -132.269 flat angles P-C4'-P energy: -76.043 tors. eta vs tors. theta energy: -161.552 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: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1953.259305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.259305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.363657 (E_RNA) where: Base-Base interactions energy: -1396.944 where: short stacking energy: -590.898 Base-Backbone interact. energy: -0.888 local terms energy: -558.531627 where: bonds (distance) C4'-P energy: -100.260 bonds (distance) P-C4' energy: -102.359 flat angles C4'-P-C4' energy: -117.491 flat angles P-C4'-P energy: -77.887 tors. eta vs tors. theta energy: -160.533 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1907.242251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.242251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.672911 (E_RNA) where: Base-Base interactions energy: -1362.257 where: short stacking energy: -558.743 Base-Backbone interact. energy: 1.660 local terms energy: -550.076439 where: bonds (distance) C4'-P energy: -107.980 bonds (distance) P-C4' energy: -97.660 flat angles C4'-P-C4' energy: -120.237 flat angles P-C4'-P energy: -77.930 tors. eta vs tors. theta energy: -146.269 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1769.865228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.865228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.059880 (E_RNA) where: Base-Base interactions energy: -1264.504 where: short stacking energy: -532.549 Base-Backbone interact. energy: -0.564 local terms energy: -506.992030 where: bonds (distance) C4'-P energy: -93.868 bonds (distance) P-C4' energy: -99.022 flat angles C4'-P-C4' energy: -107.327 flat angles P-C4'-P energy: -77.222 tors. eta vs tors. theta energy: -129.553 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1692.533471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.533471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.761364 (E_RNA) where: Base-Base interactions energy: -1218.886 where: short stacking energy: -485.160 Base-Backbone interact. energy: -2.651 local terms energy: -478.224419 where: bonds (distance) C4'-P energy: -85.713 bonds (distance) P-C4' energy: -95.269 flat angles C4'-P-C4' energy: -101.105 flat angles P-C4'-P energy: -81.618 tors. eta vs tors. theta energy: -114.519 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1550.619177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.619177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.921425 (E_RNA) where: Base-Base interactions energy: -1113.050 where: short stacking energy: -463.892 Base-Backbone interact. energy: -1.136 local terms energy: -444.734780 where: bonds (distance) C4'-P energy: -70.450 bonds (distance) P-C4' energy: -88.249 flat angles C4'-P-C4' energy: -105.492 flat angles P-C4'-P energy: -69.586 tors. eta vs tors. theta energy: -110.958 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1444.705684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.705684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.354648 (E_RNA) where: Base-Base interactions energy: -1022.166 where: short stacking energy: -412.834 Base-Backbone interact. energy: -0.385 local terms energy: -429.803562 where: bonds (distance) C4'-P energy: -90.817 bonds (distance) P-C4' energy: -87.156 flat angles C4'-P-C4' energy: -90.309 flat angles P-C4'-P energy: -64.272 tors. eta vs tors. theta energy: -97.250 Dist. restrs. and SS energy: 7.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2281.683424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.683424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.853318 (E_RNA) where: Base-Base interactions energy: -1649.471 where: short stacking energy: -683.356 Base-Backbone interact. energy: -0.191 local terms energy: -639.191353 where: bonds (distance) C4'-P energy: -118.297 bonds (distance) P-C4' energy: -116.226 flat angles C4'-P-C4' energy: -131.345 flat angles P-C4'-P energy: -89.883 tors. eta vs tors. theta energy: -183.440 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2152.199533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.199533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.712118 (E_RNA) where: Base-Base interactions energy: -1567.289 where: short stacking energy: -653.507 Base-Backbone interact. energy: -3.776 local terms energy: -585.646969 where: bonds (distance) C4'-P energy: -111.340 bonds (distance) P-C4' energy: -110.020 flat angles C4'-P-C4' energy: -113.908 flat angles P-C4'-P energy: -84.635 tors. eta vs tors. theta energy: -165.744 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: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2146.512420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.512420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.308608 (E_RNA) where: Base-Base interactions energy: -1562.015 where: short stacking energy: -640.226 Base-Backbone interact. energy: -1.925 local terms energy: -585.368321 where: bonds (distance) C4'-P energy: -107.026 bonds (distance) P-C4' energy: -108.033 flat angles C4'-P-C4' energy: -119.667 flat angles P-C4'-P energy: -75.025 tors. eta vs tors. theta energy: -175.618 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2023.773915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.773915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.288177 (E_RNA) where: Base-Base interactions energy: -1465.675 where: short stacking energy: -627.630 Base-Backbone interact. energy: -0.292 local terms energy: -563.321399 where: bonds (distance) C4'-P energy: -100.819 bonds (distance) P-C4' energy: -108.269 flat angles C4'-P-C4' energy: -109.890 flat angles P-C4'-P energy: -72.236 tors. eta vs tors. theta energy: -172.107 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1978.559638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.559638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.181489 (E_RNA) where: Base-Base interactions energy: -1421.931 where: short stacking energy: -614.110 Base-Backbone interact. energy: -1.539 local terms energy: -558.712273 where: bonds (distance) C4'-P energy: -95.597 bonds (distance) P-C4' energy: -102.434 flat angles C4'-P-C4' energy: -119.459 flat angles P-C4'-P energy: -77.038 tors. eta vs tors. theta energy: -164.184 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1900.059289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.059289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.507216 (E_RNA) where: Base-Base interactions energy: -1396.704 where: short stacking energy: -575.442 Base-Backbone interact. energy: -4.211 local terms energy: -503.592472 where: bonds (distance) C4'-P energy: -80.164 bonds (distance) P-C4' energy: -84.909 flat angles C4'-P-C4' energy: -114.877 flat angles P-C4'-P energy: -78.211 tors. eta vs tors. theta energy: -145.432 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1819.910401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.910401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.147615 (E_RNA) where: Base-Base interactions energy: -1306.045 where: short stacking energy: -525.131 Base-Backbone interact. energy: -2.554 local terms energy: -513.549022 where: bonds (distance) C4'-P energy: -98.474 bonds (distance) P-C4' energy: -100.691 flat angles C4'-P-C4' energy: -101.740 flat angles P-C4'-P energy: -71.574 tors. eta vs tors. theta energy: -141.070 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1690.993543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.993543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.139383 (E_RNA) where: Base-Base interactions energy: -1225.270 where: short stacking energy: -497.932 Base-Backbone interact. energy: -1.638 local terms energy: -466.231520 where: bonds (distance) C4'-P energy: -84.273 bonds (distance) P-C4' energy: -87.807 flat angles C4'-P-C4' energy: -108.766 flat angles P-C4'-P energy: -68.373 tors. eta vs tors. theta energy: -117.013 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: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1574.105959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.105959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.722155 (E_RNA) where: Base-Base interactions energy: -1116.562 where: short stacking energy: -438.021 Base-Backbone interact. energy: 0.363 local terms energy: -462.522847 where: bonds (distance) C4'-P energy: -101.280 bonds (distance) P-C4' energy: -82.476 flat angles C4'-P-C4' energy: -107.472 flat angles P-C4'-P energy: -61.588 tors. eta vs tors. theta energy: -109.707 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1437.874905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.874905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.947673 (E_RNA) where: Base-Base interactions energy: -1025.071 where: short stacking energy: -441.840 Base-Backbone interact. energy: -1.816 local terms energy: -428.060999 where: bonds (distance) C4'-P energy: -94.550 bonds (distance) P-C4' energy: -79.149 flat angles C4'-P-C4' energy: -87.112 flat angles P-C4'-P energy: -67.673 tors. eta vs tors. theta energy: -99.577 Dist. restrs. and SS energy: 17.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2244.506224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.506224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.968074 (E_RNA) where: Base-Base interactions energy: -1598.372 where: short stacking energy: -664.350 Base-Backbone interact. energy: -1.496 local terms energy: -651.099883 where: bonds (distance) C4'-P energy: -106.354 bonds (distance) P-C4' energy: -123.834 flat angles C4'-P-C4' energy: -128.526 flat angles P-C4'-P energy: -101.350 tors. eta vs tors. theta energy: -191.036 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2183.281865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.281865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.241563 (E_RNA) where: Base-Base interactions energy: -1564.705 where: short stacking energy: -651.430 Base-Backbone interact. energy: -0.145 local terms energy: -623.391896 where: bonds (distance) C4'-P energy: -116.625 bonds (distance) P-C4' energy: -113.108 flat angles C4'-P-C4' energy: -127.193 flat angles P-C4'-P energy: -92.785 tors. eta vs tors. theta energy: -173.681 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2154.792826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.792826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.662897 (E_RNA) where: Base-Base interactions energy: -1564.340 where: short stacking energy: -633.704 Base-Backbone interact. energy: -0.876 local terms energy: -591.446891 where: bonds (distance) C4'-P energy: -99.073 bonds (distance) P-C4' energy: -98.267 flat angles C4'-P-C4' energy: -132.934 flat angles P-C4'-P energy: -87.680 tors. eta vs tors. theta energy: -173.492 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2016.068284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.068284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.464904 (E_RNA) where: Base-Base interactions energy: -1471.245 where: short stacking energy: -587.434 Base-Backbone interact. energy: -2.182 local terms energy: -551.037734 where: bonds (distance) C4'-P energy: -84.028 bonds (distance) P-C4' energy: -93.322 flat angles C4'-P-C4' energy: -132.378 flat angles P-C4'-P energy: -82.536 tors. eta vs tors. theta energy: -158.774 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: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1957.982874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.982874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.124598 (E_RNA) where: Base-Base interactions energy: -1409.724 where: short stacking energy: -587.677 Base-Backbone interact. energy: -0.503 local terms energy: -552.896794 where: bonds (distance) C4'-P energy: -100.659 bonds (distance) P-C4' energy: -96.372 flat angles C4'-P-C4' energy: -119.420 flat angles P-C4'-P energy: -74.357 tors. eta vs tors. theta energy: -162.089 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1896.849274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.849274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.876579 (E_RNA) where: Base-Base interactions energy: -1354.366 where: short stacking energy: -546.605 Base-Backbone interact. energy: -1.664 local terms energy: -546.846785 where: bonds (distance) C4'-P energy: -91.745 bonds (distance) P-C4' energy: -102.193 flat angles C4'-P-C4' energy: -128.684 flat angles P-C4'-P energy: -78.481 tors. eta vs tors. theta energy: -145.744 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1761.114511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.114511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.770303 (E_RNA) where: Base-Base interactions energy: -1250.236 where: short stacking energy: -530.892 Base-Backbone interact. energy: -2.222 local terms energy: -512.313213 where: bonds (distance) C4'-P energy: -92.077 bonds (distance) P-C4' energy: -106.092 flat angles C4'-P-C4' energy: -117.733 flat angles P-C4'-P energy: -73.085 tors. eta vs tors. theta energy: -123.327 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: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1666.963888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.963888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.975043 (E_RNA) where: Base-Base interactions energy: -1205.861 where: short stacking energy: -510.604 Base-Backbone interact. energy: -1.119 local terms energy: -464.995068 where: bonds (distance) C4'-P energy: -106.999 bonds (distance) P-C4' energy: -80.662 flat angles C4'-P-C4' energy: -96.937 flat angles P-C4'-P energy: -56.227 tors. eta vs tors. theta energy: -124.171 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1524.106622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.106622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.502852 (E_RNA) where: Base-Base interactions energy: -1090.681 where: short stacking energy: -444.134 Base-Backbone interact. energy: -4.096 local terms energy: -440.725668 where: bonds (distance) C4'-P energy: -77.972 bonds (distance) P-C4' energy: -95.930 flat angles C4'-P-C4' energy: -98.983 flat angles P-C4'-P energy: -55.720 tors. eta vs tors. theta energy: -112.121 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: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1462.502046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.502046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.675533 (E_RNA) where: Base-Base interactions energy: -1082.654 where: short stacking energy: -429.642 Base-Backbone interact. energy: 0.462 local terms energy: -388.483430 where: bonds (distance) C4'-P energy: -99.735 bonds (distance) P-C4' energy: -70.800 flat angles C4'-P-C4' energy: -82.327 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -92.565 Dist. restrs. and SS energy: 8.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2251.896789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.896789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.141829 (E_RNA) where: Base-Base interactions energy: -1632.245 where: short stacking energy: -662.149 Base-Backbone interact. energy: 0.002 local terms energy: -626.899201 where: bonds (distance) C4'-P energy: -107.566 bonds (distance) P-C4' energy: -119.339 flat angles C4'-P-C4' energy: -131.670 flat angles P-C4'-P energy: -81.878 tors. eta vs tors. theta energy: -186.447 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2184.927341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.927341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.584650 (E_RNA) where: Base-Base interactions energy: -1570.579 where: short stacking energy: -639.797 Base-Backbone interact. energy: -0.405 local terms energy: -617.600881 where: bonds (distance) C4'-P energy: -117.852 bonds (distance) P-C4' energy: -106.623 flat angles C4'-P-C4' energy: -124.660 flat angles P-C4'-P energy: -87.472 tors. eta vs tors. theta energy: -180.994 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2140.153397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.153397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.842117 (E_RNA) where: Base-Base interactions energy: -1579.309 where: short stacking energy: -630.224 Base-Backbone interact. energy: -1.673 local terms energy: -560.859647 where: bonds (distance) C4'-P energy: -111.586 bonds (distance) P-C4' energy: -93.309 flat angles C4'-P-C4' energy: -118.132 flat angles P-C4'-P energy: -75.458 tors. eta vs tors. theta energy: -162.375 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2001.332622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.332622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.196176 (E_RNA) where: Base-Base interactions energy: -1440.581 where: short stacking energy: -614.185 Base-Backbone interact. energy: -0.543 local terms energy: -564.072652 where: bonds (distance) C4'-P energy: -85.473 bonds (distance) P-C4' energy: -109.777 flat angles C4'-P-C4' energy: -131.647 flat angles P-C4'-P energy: -82.376 tors. eta vs tors. theta energy: -154.800 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: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1936.581207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.581207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.184696 (E_RNA) where: Base-Base interactions energy: -1383.018 where: short stacking energy: -582.532 Base-Backbone interact. energy: -2.286 local terms energy: -556.880724 where: bonds (distance) C4'-P energy: -96.903 bonds (distance) P-C4' energy: -114.157 flat angles C4'-P-C4' energy: -120.703 flat angles P-C4'-P energy: -69.080 tors. eta vs tors. theta energy: -156.038 Dist. restrs. and SS energy: 5.603 (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: 424 Temperature: 1.150000 Total energy: -1867.803312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.803312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.165890 (E_RNA) where: Base-Base interactions energy: -1361.505 where: short stacking energy: -578.388 Base-Backbone interact. energy: 1.179 local terms energy: -510.839430 where: bonds (distance) C4'-P energy: -80.224 bonds (distance) P-C4' energy: -97.722 flat angles C4'-P-C4' energy: -109.161 flat angles P-C4'-P energy: -71.608 tors. eta vs tors. theta energy: -152.125 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1758.814262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.814262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.175634 (E_RNA) where: Base-Base interactions energy: -1280.088 where: short stacking energy: -516.372 Base-Backbone interact. energy: -0.872 local terms energy: -480.215072 where: bonds (distance) C4'-P energy: -96.044 bonds (distance) P-C4' energy: -86.514 flat angles C4'-P-C4' energy: -103.327 flat angles P-C4'-P energy: -69.562 tors. eta vs tors. theta energy: -124.768 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1687.276955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.276955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.744270 (E_RNA) where: Base-Base interactions energy: -1199.724 where: short stacking energy: -481.942 Base-Backbone interact. energy: 0.339 local terms energy: -497.359039 where: bonds (distance) C4'-P energy: -97.613 bonds (distance) P-C4' energy: -103.948 flat angles C4'-P-C4' energy: -103.839 flat angles P-C4'-P energy: -63.364 tors. eta vs tors. theta energy: -128.595 Dist. restrs. and SS energy: 9.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1565.343340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.343340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.368158 (E_RNA) where: Base-Base interactions energy: -1149.937 where: short stacking energy: -480.549 Base-Backbone interact. energy: 1.713 local terms energy: -423.143813 where: bonds (distance) C4'-P energy: -78.846 bonds (distance) P-C4' energy: -83.732 flat angles C4'-P-C4' energy: -94.401 flat angles P-C4'-P energy: -55.899 tors. eta vs tors. theta energy: -110.267 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: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1442.595663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.595663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.389723 (E_RNA) where: Base-Base interactions energy: -1037.061 where: short stacking energy: -401.254 Base-Backbone interact. energy: 0.208 local terms energy: -413.536172 where: bonds (distance) C4'-P energy: -88.500 bonds (distance) P-C4' energy: -85.378 flat angles C4'-P-C4' energy: -94.928 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -96.833 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2244.703170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.703170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.879629 (E_RNA) where: Base-Base interactions energy: -1632.107 where: short stacking energy: -677.316 Base-Backbone interact. energy: 1.006 local terms energy: -620.778607 where: bonds (distance) C4'-P energy: -93.190 bonds (distance) P-C4' energy: -122.612 flat angles C4'-P-C4' energy: -134.071 flat angles P-C4'-P energy: -84.290 tors. eta vs tors. theta energy: -186.615 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: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2185.563156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.563156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.755397 (E_RNA) where: Base-Base interactions energy: -1571.113 where: short stacking energy: -669.010 Base-Backbone interact. energy: -1.516 local terms energy: -619.125589 where: bonds (distance) C4'-P energy: -112.745 bonds (distance) P-C4' energy: -113.563 flat angles C4'-P-C4' energy: -129.641 flat angles P-C4'-P energy: -86.562 tors. eta vs tors. theta energy: -176.614 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2116.189609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.189609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.954963 (E_RNA) where: Base-Base interactions energy: -1520.329 where: short stacking energy: -630.742 Base-Backbone interact. energy: -0.016 local terms energy: -598.610527 where: bonds (distance) C4'-P energy: -108.605 bonds (distance) P-C4' energy: -115.804 flat angles C4'-P-C4' energy: -121.069 flat angles P-C4'-P energy: -83.669 tors. eta vs tors. theta energy: -169.463 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2026.299944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.299944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.619650 (E_RNA) where: Base-Base interactions energy: -1450.782 where: short stacking energy: -607.172 Base-Backbone interact. energy: -0.909 local terms energy: -578.928154 where: bonds (distance) C4'-P energy: -114.991 bonds (distance) P-C4' energy: -109.682 flat angles C4'-P-C4' energy: -109.606 flat angles P-C4'-P energy: -80.775 tors. eta vs tors. theta energy: -163.873 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1937.590471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.590471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.699993 (E_RNA) where: Base-Base interactions energy: -1369.801 where: short stacking energy: -593.019 Base-Backbone interact. energy: -0.194 local terms energy: -571.705005 where: bonds (distance) C4'-P energy: -104.771 bonds (distance) P-C4' energy: -103.972 flat angles C4'-P-C4' energy: -126.471 flat angles P-C4'-P energy: -85.326 tors. eta vs tors. theta energy: -151.165 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1897.120330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.120330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.519075 (E_RNA) where: Base-Base interactions energy: -1360.277 where: short stacking energy: -563.344 Base-Backbone interact. energy: -2.602 local terms energy: -537.640263 where: bonds (distance) C4'-P energy: -101.798 bonds (distance) P-C4' energy: -95.829 flat angles C4'-P-C4' energy: -113.328 flat angles P-C4'-P energy: -69.026 tors. eta vs tors. theta energy: -157.660 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1780.864012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.864012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.420810 (E_RNA) where: Base-Base interactions energy: -1308.589 where: short stacking energy: -529.271 Base-Backbone interact. energy: -1.175 local terms energy: -472.656708 where: bonds (distance) C4'-P energy: -82.535 bonds (distance) P-C4' energy: -95.285 flat angles C4'-P-C4' energy: -100.857 flat angles P-C4'-P energy: -71.216 tors. eta vs tors. theta energy: -122.764 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1717.038212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.038212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.154670 (E_RNA) where: Base-Base interactions energy: -1247.877 where: short stacking energy: -506.568 Base-Backbone interact. energy: 3.657 local terms energy: -479.935002 where: bonds (distance) C4'-P energy: -85.080 bonds (distance) P-C4' energy: -92.819 flat angles C4'-P-C4' energy: -103.609 flat angles P-C4'-P energy: -68.922 tors. eta vs tors. theta energy: -129.506 Dist. restrs. and SS energy: 7.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1549.319716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.319716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.428918 (E_RNA) where: Base-Base interactions energy: -1109.593 where: short stacking energy: -452.631 Base-Backbone interact. energy: -1.595 local terms energy: -446.240918 where: bonds (distance) C4'-P energy: -68.291 bonds (distance) P-C4' energy: -91.775 flat angles C4'-P-C4' energy: -110.950 flat angles P-C4'-P energy: -60.493 tors. eta vs tors. theta energy: -114.731 Dist. restrs. and SS energy: 8.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1443.264765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.264765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.596298 (E_RNA) where: Base-Base interactions energy: -1042.238 where: short stacking energy: -434.652 Base-Backbone interact. energy: 5.605 local terms energy: -418.962860 where: bonds (distance) C4'-P energy: -77.080 bonds (distance) P-C4' energy: -87.060 flat angles C4'-P-C4' energy: -91.193 flat angles P-C4'-P energy: -62.714 tors. eta vs tors. theta energy: -100.915 Dist. restrs. and SS energy: 12.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2258.428361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.428361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.355960 (E_RNA) where: Base-Base interactions energy: -1624.214 where: short stacking energy: -666.785 Base-Backbone interact. energy: 0.051 local terms energy: -641.193284 where: bonds (distance) C4'-P energy: -110.068 bonds (distance) P-C4' energy: -118.984 flat angles C4'-P-C4' energy: -132.411 flat angles P-C4'-P energy: -92.138 tors. eta vs tors. theta energy: -187.592 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: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2179.097574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.097574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.061266 (E_RNA) where: Base-Base interactions energy: -1576.752 where: short stacking energy: -664.597 Base-Backbone interact. energy: -2.557 local terms energy: -603.752239 where: bonds (distance) C4'-P energy: -117.787 bonds (distance) P-C4' energy: -92.750 flat angles C4'-P-C4' energy: -130.468 flat angles P-C4'-P energy: -87.754 tors. eta vs tors. theta energy: -174.993 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -2132.995307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.995307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.198851 (E_RNA) where: Base-Base interactions energy: -1563.830 where: short stacking energy: -621.143 Base-Backbone interact. energy: -1.123 local terms energy: -570.245752 where: bonds (distance) C4'-P energy: -112.636 bonds (distance) P-C4' energy: -96.513 flat angles C4'-P-C4' energy: -120.326 flat angles P-C4'-P energy: -77.051 tors. eta vs tors. theta energy: -163.719 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1986.349316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.349316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.780439 (E_RNA) where: Base-Base interactions energy: -1435.890 where: short stacking energy: -593.983 Base-Backbone interact. energy: -1.747 local terms energy: -553.143314 where: bonds (distance) C4'-P energy: -99.141 bonds (distance) P-C4' energy: -105.535 flat angles C4'-P-C4' energy: -106.967 flat angles P-C4'-P energy: -89.450 tors. eta vs tors. theta energy: -152.051 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1938.880116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.880116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.316828 (E_RNA) where: Base-Base interactions energy: -1401.152 where: short stacking energy: -580.252 Base-Backbone interact. energy: -0.606 local terms energy: -541.558464 where: bonds (distance) C4'-P energy: -92.694 bonds (distance) P-C4' energy: -109.423 flat angles C4'-P-C4' energy: -122.842 flat angles P-C4'-P energy: -57.611 tors. eta vs tors. theta energy: -158.988 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: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1899.408842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.408842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.732497 (E_RNA) where: Base-Base interactions energy: -1374.165 where: short stacking energy: -548.099 Base-Backbone interact. energy: -0.398 local terms energy: -528.169410 where: bonds (distance) C4'-P energy: -86.695 bonds (distance) P-C4' energy: -108.249 flat angles C4'-P-C4' energy: -118.854 flat angles P-C4'-P energy: -72.389 tors. eta vs tors. theta energy: -141.983 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1743.739653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.739653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.399867 (E_RNA) where: Base-Base interactions energy: -1251.516 where: short stacking energy: -525.658 Base-Backbone interact. energy: 0.768 local terms energy: -500.651785 where: bonds (distance) C4'-P energy: -79.387 bonds (distance) P-C4' energy: -92.455 flat angles C4'-P-C4' energy: -116.819 flat angles P-C4'-P energy: -79.908 tors. eta vs tors. theta energy: -132.084 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1736.226351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.226351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.163957 (E_RNA) where: Base-Base interactions energy: -1245.676 where: short stacking energy: -491.890 Base-Backbone interact. energy: -4.379 local terms energy: -488.109102 where: bonds (distance) C4'-P energy: -86.606 bonds (distance) P-C4' energy: -102.397 flat angles C4'-P-C4' energy: -100.682 flat angles P-C4'-P energy: -79.998 tors. eta vs tors. theta energy: -118.426 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1590.995948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.995948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.293714 (E_RNA) where: Base-Base interactions energy: -1116.029 where: short stacking energy: -484.221 Base-Backbone interact. energy: -0.657 local terms energy: -479.607483 where: bonds (distance) C4'-P energy: -92.702 bonds (distance) P-C4' energy: -87.297 flat angles C4'-P-C4' energy: -108.886 flat angles P-C4'-P energy: -71.593 tors. eta vs tors. theta energy: -119.130 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1399.844606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.844606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.863095 (E_RNA) where: Base-Base interactions energy: -1009.028 where: short stacking energy: -414.734 Base-Backbone interact. energy: 1.320 local terms energy: -407.154935 where: bonds (distance) C4'-P energy: -78.500 bonds (distance) P-C4' energy: -87.755 flat angles C4'-P-C4' energy: -81.664 flat angles P-C4'-P energy: -56.118 tors. eta vs tors. theta energy: -103.118 Dist. restrs. and SS energy: 15.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2268.966759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.966759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.894275 (E_RNA) where: Base-Base interactions energy: -1645.909 where: short stacking energy: -701.879 Base-Backbone interact. energy: -0.928 local terms energy: -629.056972 where: bonds (distance) C4'-P energy: -105.037 bonds (distance) P-C4' energy: -107.998 flat angles C4'-P-C4' energy: -126.032 flat angles P-C4'-P energy: -98.273 tors. eta vs tors. theta energy: -191.717 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: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2194.493386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.493386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.157479 (E_RNA) where: Base-Base interactions energy: -1599.520 where: short stacking energy: -653.225 Base-Backbone interact. energy: -2.934 local terms energy: -594.703455 where: bonds (distance) C4'-P energy: -91.511 bonds (distance) P-C4' energy: -122.425 flat angles C4'-P-C4' energy: -124.967 flat angles P-C4'-P energy: -88.308 tors. eta vs tors. theta energy: -167.492 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: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2134.474836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.474836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.860261 (E_RNA) where: Base-Base interactions energy: -1545.597 where: short stacking energy: -616.145 Base-Backbone interact. energy: -1.402 local terms energy: -592.861670 where: bonds (distance) C4'-P energy: -97.248 bonds (distance) P-C4' energy: -113.428 flat angles C4'-P-C4' energy: -140.579 flat angles P-C4'-P energy: -72.434 tors. eta vs tors. theta energy: -169.173 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2000.466188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.466188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.710474 (E_RNA) where: Base-Base interactions energy: -1438.343 where: short stacking energy: -591.950 Base-Backbone interact. energy: -0.346 local terms energy: -566.021401 where: bonds (distance) C4'-P energy: -99.055 bonds (distance) P-C4' energy: -117.212 flat angles C4'-P-C4' energy: -113.067 flat angles P-C4'-P energy: -81.295 tors. eta vs tors. theta energy: -155.392 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1964.150232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.150232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.283652 (E_RNA) where: Base-Base interactions energy: -1439.939 where: short stacking energy: -583.549 Base-Backbone interact. energy: -0.086 local terms energy: -528.259237 where: bonds (distance) C4'-P energy: -85.157 bonds (distance) P-C4' energy: -105.540 flat angles C4'-P-C4' energy: -113.819 flat angles P-C4'-P energy: -74.828 tors. eta vs tors. theta energy: -148.915 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1891.250457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.250457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.839482 (E_RNA) where: Base-Base interactions energy: -1331.052 where: short stacking energy: -549.596 Base-Backbone interact. energy: -1.138 local terms energy: -562.650115 where: bonds (distance) C4'-P energy: -106.054 bonds (distance) P-C4' energy: -101.766 flat angles C4'-P-C4' energy: -124.387 flat angles P-C4'-P energy: -81.522 tors. eta vs tors. theta energy: -148.922 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1800.519574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.519574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.050036 (E_RNA) where: Base-Base interactions energy: -1303.388 where: short stacking energy: -551.689 Base-Backbone interact. energy: -2.510 local terms energy: -501.152257 where: bonds (distance) C4'-P energy: -85.800 bonds (distance) P-C4' energy: -89.459 flat angles C4'-P-C4' energy: -114.459 flat angles P-C4'-P energy: -71.889 tors. eta vs tors. theta energy: -139.545 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1709.970105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.970105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.942600 (E_RNA) where: Base-Base interactions energy: -1219.060 where: short stacking energy: -513.308 Base-Backbone interact. energy: -1.150 local terms energy: -494.732815 where: bonds (distance) C4'-P energy: -81.647 bonds (distance) P-C4' energy: -96.313 flat angles C4'-P-C4' energy: -102.244 flat angles P-C4'-P energy: -85.075 tors. eta vs tors. theta energy: -129.455 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1585.722046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.722046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.308622 (E_RNA) where: Base-Base interactions energy: -1130.998 where: short stacking energy: -473.480 Base-Backbone interact. energy: -0.696 local terms energy: -458.614568 where: bonds (distance) C4'-P energy: -97.489 bonds (distance) P-C4' energy: -100.541 flat angles C4'-P-C4' energy: -108.130 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -109.762 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1461.599232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.599232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.271024 (E_RNA) where: Base-Base interactions energy: -1061.044 where: short stacking energy: -438.444 Base-Backbone interact. energy: 0.595 local terms energy: -417.821561 where: bonds (distance) C4'-P energy: -92.514 bonds (distance) P-C4' energy: -93.087 flat angles C4'-P-C4' energy: -94.822 flat angles P-C4'-P energy: -46.249 tors. eta vs tors. theta energy: -91.150 Dist. restrs. and SS energy: 16.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2254.390747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.390747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.342897 (E_RNA) where: Base-Base interactions energy: -1638.389 where: short stacking energy: -686.408 Base-Backbone interact. energy: -1.111 local terms energy: -621.842609 where: bonds (distance) C4'-P energy: -104.257 bonds (distance) P-C4' energy: -107.480 flat angles C4'-P-C4' energy: -127.615 flat angles P-C4'-P energy: -95.070 tors. eta vs tors. theta energy: -187.421 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2206.495337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.495337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.670983 (E_RNA) where: Base-Base interactions energy: -1609.419 where: short stacking energy: -646.278 Base-Backbone interact. energy: -2.538 local terms energy: -597.713600 where: bonds (distance) C4'-P energy: -110.444 bonds (distance) P-C4' energy: -105.126 flat angles C4'-P-C4' energy: -122.524 flat angles P-C4'-P energy: -84.274 tors. eta vs tors. theta energy: -175.346 Dist. restrs. and SS energy: 3.176 (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: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2129.667355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.667355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.633731 (E_RNA) where: Base-Base interactions energy: -1536.216 where: short stacking energy: -632.513 Base-Backbone interact. energy: 0.024 local terms energy: -598.441640 where: bonds (distance) C4'-P energy: -103.339 bonds (distance) P-C4' energy: -103.038 flat angles C4'-P-C4' energy: -134.966 flat angles P-C4'-P energy: -84.969 tors. eta vs tors. theta energy: -172.129 Dist. restrs. and SS energy: 4.966 (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: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1983.391849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.391849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.595724 (E_RNA) where: Base-Base interactions energy: -1419.065 where: short stacking energy: -596.083 Base-Backbone interact. energy: 0.436 local terms energy: -569.966657 where: bonds (distance) C4'-P energy: -100.100 bonds (distance) P-C4' energy: -102.021 flat angles C4'-P-C4' energy: -119.595 flat angles P-C4'-P energy: -84.041 tors. eta vs tors. theta energy: -164.210 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1953.128208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.128208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.270355 (E_RNA) where: Base-Base interactions energy: -1404.972 where: short stacking energy: -588.928 Base-Backbone interact. energy: 1.181 local terms energy: -555.479065 where: bonds (distance) C4'-P energy: -97.547 bonds (distance) P-C4' energy: -104.970 flat angles C4'-P-C4' energy: -120.472 flat angles P-C4'-P energy: -79.636 tors. eta vs tors. theta energy: -152.855 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1874.889447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.889447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.691042 (E_RNA) where: Base-Base interactions energy: -1344.236 where: short stacking energy: -546.713 Base-Backbone interact. energy: -2.226 local terms energy: -533.229572 where: bonds (distance) C4'-P energy: -102.000 bonds (distance) P-C4' energy: -97.990 flat angles C4'-P-C4' energy: -115.617 flat angles P-C4'-P energy: -76.488 tors. eta vs tors. theta energy: -141.134 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: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1730.415423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.415423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.406463 (E_RNA) where: Base-Base interactions energy: -1251.783 where: short stacking energy: -521.889 Base-Backbone interact. energy: -2.026 local terms energy: -480.596543 where: bonds (distance) C4'-P energy: -67.751 bonds (distance) P-C4' energy: -103.105 flat angles C4'-P-C4' energy: -114.152 flat angles P-C4'-P energy: -72.469 tors. eta vs tors. theta energy: -123.120 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: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1744.915149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.915149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.741734 (E_RNA) where: Base-Base interactions energy: -1250.359 where: short stacking energy: -555.884 Base-Backbone interact. energy: -2.234 local terms energy: -499.148230 where: bonds (distance) C4'-P energy: -89.144 bonds (distance) P-C4' energy: -92.578 flat angles C4'-P-C4' energy: -117.615 flat angles P-C4'-P energy: -61.708 tors. eta vs tors. theta energy: -138.102 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1576.991027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.991027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.380254 (E_RNA) where: Base-Base interactions energy: -1109.131 where: short stacking energy: -458.561 Base-Backbone interact. energy: 0.470 local terms energy: -476.718763 where: bonds (distance) C4'-P energy: -87.588 bonds (distance) P-C4' energy: -103.422 flat angles C4'-P-C4' energy: -101.961 flat angles P-C4'-P energy: -65.434 tors. eta vs tors. theta energy: -118.313 Dist. restrs. and SS energy: 8.389 (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: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1458.770107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.770107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.000668 (E_RNA) where: Base-Base interactions energy: -1025.060 where: short stacking energy: -419.758 Base-Backbone interact. energy: -3.056 local terms energy: -440.884626 where: bonds (distance) C4'-P energy: -93.666 bonds (distance) P-C4' energy: -99.870 flat angles C4'-P-C4' energy: -90.338 flat angles P-C4'-P energy: -57.401 tors. eta vs tors. theta energy: -99.610 Dist. restrs. and SS energy: 10.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2244.415528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.415528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.234014 (E_RNA) where: Base-Base interactions energy: -1615.712 where: short stacking energy: -662.878 Base-Backbone interact. energy: -0.499 local terms energy: -634.023344 where: bonds (distance) C4'-P energy: -114.829 bonds (distance) P-C4' energy: -109.686 flat angles C4'-P-C4' energy: -135.305 flat angles P-C4'-P energy: -85.536 tors. eta vs tors. theta energy: -188.667 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2185.539492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.539492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.363861 (E_RNA) where: Base-Base interactions energy: -1583.964 where: short stacking energy: -651.607 Base-Backbone interact. energy: -1.226 local terms energy: -601.173833 where: bonds (distance) C4'-P energy: -109.862 bonds (distance) P-C4' energy: -101.944 flat angles C4'-P-C4' energy: -130.765 flat angles P-C4'-P energy: -87.892 tors. eta vs tors. theta energy: -170.710 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2146.428518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.428518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.810050 (E_RNA) where: Base-Base interactions energy: -1544.425 where: short stacking energy: -645.423 Base-Backbone interact. energy: -2.732 local terms energy: -603.652775 where: bonds (distance) C4'-P energy: -110.945 bonds (distance) P-C4' energy: -113.630 flat angles C4'-P-C4' energy: -123.129 flat angles P-C4'-P energy: -78.992 tors. eta vs tors. theta energy: -176.957 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: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1992.776912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.776912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.300702 (E_RNA) where: Base-Base interactions energy: -1424.142 where: short stacking energy: -590.049 Base-Backbone interact. energy: -1.468 local terms energy: -571.690682 where: bonds (distance) C4'-P energy: -101.838 bonds (distance) P-C4' energy: -109.713 flat angles C4'-P-C4' energy: -114.963 flat angles P-C4'-P energy: -80.285 tors. eta vs tors. theta energy: -164.892 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1936.590429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.590429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.171996 (E_RNA) where: Base-Base interactions energy: -1399.452 where: short stacking energy: -563.459 Base-Backbone interact. energy: -3.205 local terms energy: -535.514695 where: bonds (distance) C4'-P energy: -99.494 bonds (distance) P-C4' energy: -102.870 flat angles C4'-P-C4' energy: -113.790 flat angles P-C4'-P energy: -70.707 tors. eta vs tors. theta energy: -148.653 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1882.518071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.518071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.806491 (E_RNA) where: Base-Base interactions energy: -1380.081 where: short stacking energy: -578.839 Base-Backbone interact. energy: 0.206 local terms energy: -508.931702 where: bonds (distance) C4'-P energy: -99.983 bonds (distance) P-C4' energy: -94.273 flat angles C4'-P-C4' energy: -110.339 flat angles P-C4'-P energy: -71.602 tors. eta vs tors. theta energy: -132.734 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1780.821887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.821887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.204261 (E_RNA) where: Base-Base interactions energy: -1289.330 where: short stacking energy: -547.172 Base-Backbone interact. energy: -1.863 local terms energy: -493.011259 where: bonds (distance) C4'-P energy: -78.715 bonds (distance) P-C4' energy: -98.600 flat angles C4'-P-C4' energy: -119.674 flat angles P-C4'-P energy: -64.478 tors. eta vs tors. theta energy: -131.544 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1742.762051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.762051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.261148 (E_RNA) where: Base-Base interactions energy: -1261.122 where: short stacking energy: -525.815 Base-Backbone interact. energy: -0.718 local terms energy: -488.420902 where: bonds (distance) C4'-P energy: -85.143 bonds (distance) P-C4' energy: -92.326 flat angles C4'-P-C4' energy: -114.988 flat angles P-C4'-P energy: -58.400 tors. eta vs tors. theta energy: -137.565 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: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1595.663624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.663624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.205053 (E_RNA) where: Base-Base interactions energy: -1123.741 where: short stacking energy: -490.597 Base-Backbone interact. energy: 0.757 local terms energy: -479.221309 where: bonds (distance) C4'-P energy: -97.170 bonds (distance) P-C4' energy: -86.210 flat angles C4'-P-C4' energy: -110.068 flat angles P-C4'-P energy: -68.083 tors. eta vs tors. theta energy: -117.691 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1458.939821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.939821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.783670 (E_RNA) where: Base-Base interactions energy: -1036.826 where: short stacking energy: -435.934 Base-Backbone interact. energy: 2.845 local terms energy: -431.803241 where: bonds (distance) C4'-P energy: -89.781 bonds (distance) P-C4' energy: -88.006 flat angles C4'-P-C4' energy: -93.053 flat angles P-C4'-P energy: -56.834 tors. eta vs tors. theta energy: -104.129 Dist. restrs. and SS energy: 6.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2250.794528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.794528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.231485 (E_RNA) where: Base-Base interactions energy: -1621.576 where: short stacking energy: -659.415 Base-Backbone interact. energy: -3.805 local terms energy: -632.850504 where: bonds (distance) C4'-P energy: -115.360 bonds (distance) P-C4' energy: -116.269 flat angles C4'-P-C4' energy: -129.891 flat angles P-C4'-P energy: -88.488 tors. eta vs tors. theta energy: -182.843 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -2168.506002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.506002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.786585 (E_RNA) where: Base-Base interactions energy: -1559.677 where: short stacking energy: -643.793 Base-Backbone interact. energy: -3.192 local terms energy: -606.917517 where: bonds (distance) C4'-P energy: -110.115 bonds (distance) P-C4' energy: -112.706 flat angles C4'-P-C4' energy: -122.363 flat angles P-C4'-P energy: -83.941 tors. eta vs tors. theta energy: -177.792 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: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2151.526267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.526267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.950889 (E_RNA) where: Base-Base interactions energy: -1535.420 where: short stacking energy: -640.393 Base-Backbone interact. energy: 0.600 local terms energy: -622.130787 where: bonds (distance) C4'-P energy: -105.663 bonds (distance) P-C4' energy: -114.416 flat angles C4'-P-C4' energy: -132.404 flat angles P-C4'-P energy: -91.064 tors. eta vs tors. theta energy: -178.584 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1970.505722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.505722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.538590 (E_RNA) where: Base-Base interactions energy: -1433.980 where: short stacking energy: -602.839 Base-Backbone interact. energy: -1.139 local terms energy: -540.419032 where: bonds (distance) C4'-P energy: -97.729 bonds (distance) P-C4' energy: -101.001 flat angles C4'-P-C4' energy: -108.314 flat angles P-C4'-P energy: -67.106 tors. eta vs tors. theta energy: -166.269 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1914.855572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.855572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.910474 (E_RNA) where: Base-Base interactions energy: -1384.658 where: short stacking energy: -585.390 Base-Backbone interact. energy: -0.912 local terms energy: -533.340270 where: bonds (distance) C4'-P energy: -90.986 bonds (distance) P-C4' energy: -97.390 flat angles C4'-P-C4' energy: -120.731 flat angles P-C4'-P energy: -70.002 tors. eta vs tors. theta energy: -154.231 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1908.019056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.019056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.069753 (E_RNA) where: Base-Base interactions energy: -1375.762 where: short stacking energy: -563.971 Base-Backbone interact. energy: -2.014 local terms energy: -533.293566 where: bonds (distance) C4'-P energy: -98.753 bonds (distance) P-C4' energy: -96.779 flat angles C4'-P-C4' energy: -118.592 flat angles P-C4'-P energy: -65.075 tors. eta vs tors. theta energy: -154.095 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: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1798.728815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.728815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.727190 (E_RNA) where: Base-Base interactions energy: -1297.338 where: short stacking energy: -520.338 Base-Backbone interact. energy: -1.118 local terms energy: -502.271278 where: bonds (distance) C4'-P energy: -89.232 bonds (distance) P-C4' energy: -100.440 flat angles C4'-P-C4' energy: -113.464 flat angles P-C4'-P energy: -67.166 tors. eta vs tors. theta energy: -131.969 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1701.924641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.924641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.410776 (E_RNA) where: Base-Base interactions energy: -1243.689 where: short stacking energy: -480.510 Base-Backbone interact. energy: 2.520 local terms energy: -475.241083 where: bonds (distance) C4'-P energy: -76.256 bonds (distance) P-C4' energy: -99.688 flat angles C4'-P-C4' energy: -113.156 flat angles P-C4'-P energy: -68.707 tors. eta vs tors. theta energy: -117.435 Dist. restrs. and SS energy: 14.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1585.087771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.087771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.490941 (E_RNA) where: Base-Base interactions energy: -1112.074 where: short stacking energy: -456.076 Base-Backbone interact. energy: 0.755 local terms energy: -479.172054 where: bonds (distance) C4'-P energy: -90.431 bonds (distance) P-C4' energy: -96.437 flat angles C4'-P-C4' energy: -101.402 flat angles P-C4'-P energy: -60.053 tors. eta vs tors. theta energy: -130.850 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1424.026680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.026680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.034885 (E_RNA) where: Base-Base interactions energy: -1004.798 where: short stacking energy: -431.890 Base-Backbone interact. energy: -4.722 local terms energy: -428.515319 where: bonds (distance) C4'-P energy: -76.263 bonds (distance) P-C4' energy: -103.637 flat angles C4'-P-C4' energy: -81.940 flat angles P-C4'-P energy: -64.750 tors. eta vs tors. theta energy: -101.925 Dist. restrs. and SS energy: 14.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2242.958137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.958137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.108901 (E_RNA) where: Base-Base interactions energy: -1638.918 where: short stacking energy: -675.719 Base-Backbone interact. energy: -0.812 local terms energy: -610.378953 where: bonds (distance) C4'-P energy: -107.045 bonds (distance) P-C4' energy: -115.176 flat angles C4'-P-C4' energy: -117.714 flat angles P-C4'-P energy: -91.571 tors. eta vs tors. theta energy: -178.873 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2182.327430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.327430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.439873 (E_RNA) where: Base-Base interactions energy: -1571.702 where: short stacking energy: -640.916 Base-Backbone interact. energy: -1.909 local terms energy: -615.828710 where: bonds (distance) C4'-P energy: -111.265 bonds (distance) P-C4' energy: -110.473 flat angles C4'-P-C4' energy: -120.084 flat angles P-C4'-P energy: -90.134 tors. eta vs tors. theta energy: -183.873 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2134.759618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.759618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.740484 (E_RNA) where: Base-Base interactions energy: -1538.139 where: short stacking energy: -611.353 Base-Backbone interact. energy: -1.632 local terms energy: -595.969738 where: bonds (distance) C4'-P energy: -94.390 bonds (distance) P-C4' energy: -111.593 flat angles C4'-P-C4' energy: -129.406 flat angles P-C4'-P energy: -83.297 tors. eta vs tors. theta energy: -177.283 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: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1976.614245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.614245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.342873 (E_RNA) where: Base-Base interactions energy: -1430.584 where: short stacking energy: -590.655 Base-Backbone interact. energy: -2.538 local terms energy: -547.221053 where: bonds (distance) C4'-P energy: -101.173 bonds (distance) P-C4' energy: -101.463 flat angles C4'-P-C4' energy: -120.099 flat angles P-C4'-P energy: -68.106 tors. eta vs tors. theta energy: -156.379 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: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1948.148712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.148712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.861985 (E_RNA) where: Base-Base interactions energy: -1419.239 where: short stacking energy: -578.121 Base-Backbone interact. energy: -0.131 local terms energy: -537.492194 where: bonds (distance) C4'-P energy: -102.861 bonds (distance) P-C4' energy: -94.622 flat angles C4'-P-C4' energy: -107.121 flat angles P-C4'-P energy: -77.400 tors. eta vs tors. theta energy: -155.488 Dist. restrs. and SS energy: 8.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1922.253361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.253361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.940883 (E_RNA) where: Base-Base interactions energy: -1396.607 where: short stacking energy: -572.579 Base-Backbone interact. energy: 0.003 local terms energy: -529.336169 where: bonds (distance) C4'-P energy: -90.956 bonds (distance) P-C4' energy: -104.308 flat angles C4'-P-C4' energy: -108.017 flat angles P-C4'-P energy: -72.630 tors. eta vs tors. theta energy: -153.425 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1808.429163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.429163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.409996 (E_RNA) where: Base-Base interactions energy: -1315.976 where: short stacking energy: -543.878 Base-Backbone interact. energy: -3.594 local terms energy: -491.840308 where: bonds (distance) C4'-P energy: -90.175 bonds (distance) P-C4' energy: -98.189 flat angles C4'-P-C4' energy: -107.119 flat angles P-C4'-P energy: -63.587 tors. eta vs tors. theta energy: -132.770 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1701.422616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.422616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.423117 (E_RNA) where: Base-Base interactions energy: -1224.409 where: short stacking energy: -516.828 Base-Backbone interact. energy: -1.628 local terms energy: -486.386704 where: bonds (distance) C4'-P energy: -89.707 bonds (distance) P-C4' energy: -86.863 flat angles C4'-P-C4' energy: -116.127 flat angles P-C4'-P energy: -54.837 tors. eta vs tors. theta energy: -138.852 Dist. restrs. and SS energy: 11.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1579.760368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.760368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.520150 (E_RNA) where: Base-Base interactions energy: -1123.950 where: short stacking energy: -450.115 Base-Backbone interact. energy: 0.472 local terms energy: -462.042064 where: bonds (distance) C4'-P energy: -79.288 bonds (distance) P-C4' energy: -88.408 flat angles C4'-P-C4' energy: -107.824 flat angles P-C4'-P energy: -69.824 tors. eta vs tors. theta energy: -116.698 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: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1458.024685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.024685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.104740 (E_RNA) where: Base-Base interactions energy: -1028.859 where: short stacking energy: -425.981 Base-Backbone interact. energy: 0.310 local terms energy: -443.554980 where: bonds (distance) C4'-P energy: -105.738 bonds (distance) P-C4' energy: -80.811 flat angles C4'-P-C4' energy: -83.801 flat angles P-C4'-P energy: -62.760 tors. eta vs tors. theta energy: -110.445 Dist. restrs. and SS energy: 14.080 (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: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2249.653663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.653663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.687740 (E_RNA) where: Base-Base interactions energy: -1610.094 where: short stacking energy: -664.963 Base-Backbone interact. energy: -2.918 local terms energy: -643.675621 where: bonds (distance) C4'-P energy: -115.556 bonds (distance) P-C4' energy: -126.784 flat angles C4'-P-C4' energy: -132.423 flat angles P-C4'-P energy: -86.104 tors. eta vs tors. theta energy: -182.809 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2202.722908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.722908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.676563 (E_RNA) where: Base-Base interactions energy: -1591.980 where: short stacking energy: -645.247 Base-Backbone interact. energy: -0.542 local terms energy: -615.154771 where: bonds (distance) C4'-P energy: -106.242 bonds (distance) P-C4' energy: -108.171 flat angles C4'-P-C4' energy: -135.234 flat angles P-C4'-P energy: -87.761 tors. eta vs tors. theta energy: -177.747 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2123.689293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.689293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.694326 (E_RNA) where: Base-Base interactions energy: -1547.096 where: short stacking energy: -627.912 Base-Backbone interact. energy: -0.946 local terms energy: -576.651603 where: bonds (distance) C4'-P energy: -103.614 bonds (distance) P-C4' energy: -101.811 flat angles C4'-P-C4' energy: -132.381 flat angles P-C4'-P energy: -69.086 tors. eta vs tors. theta energy: -169.759 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: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2001.715865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.715865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.292689 (E_RNA) where: Base-Base interactions energy: -1454.804 where: short stacking energy: -578.519 Base-Backbone interact. energy: -1.503 local terms energy: -548.986073 where: bonds (distance) C4'-P energy: -96.781 bonds (distance) P-C4' energy: -100.073 flat angles C4'-P-C4' energy: -117.823 flat angles P-C4'-P energy: -78.186 tors. eta vs tors. theta energy: -156.123 Dist. restrs. and SS energy: 3.577 (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: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1964.879507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.879507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.974539 (E_RNA) where: Base-Base interactions energy: -1410.056 where: short stacking energy: -601.700 Base-Backbone interact. energy: -1.627 local terms energy: -555.290920 where: bonds (distance) C4'-P energy: -108.252 bonds (distance) P-C4' energy: -96.498 flat angles C4'-P-C4' energy: -118.533 flat angles P-C4'-P energy: -76.386 tors. eta vs tors. theta energy: -155.621 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1875.229741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.229741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.279772 (E_RNA) where: Base-Base interactions energy: -1337.678 where: short stacking energy: -573.041 Base-Backbone interact. energy: -4.823 local terms energy: -537.778298 where: bonds (distance) C4'-P energy: -101.161 bonds (distance) P-C4' energy: -95.923 flat angles C4'-P-C4' energy: -118.039 flat angles P-C4'-P energy: -69.476 tors. eta vs tors. theta energy: -153.179 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1774.641049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.641049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.304604 (E_RNA) where: Base-Base interactions energy: -1284.152 where: short stacking energy: -512.243 Base-Backbone interact. energy: -0.692 local terms energy: -492.460558 where: bonds (distance) C4'-P energy: -82.000 bonds (distance) P-C4' energy: -92.024 flat angles C4'-P-C4' energy: -122.851 flat angles P-C4'-P energy: -70.330 tors. eta vs tors. theta energy: -125.255 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: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1677.434068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.434068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.693660 (E_RNA) where: Base-Base interactions energy: -1173.674 where: short stacking energy: -503.668 Base-Backbone interact. energy: -2.900 local terms energy: -513.119944 where: bonds (distance) C4'-P energy: -91.695 bonds (distance) P-C4' energy: -94.642 flat angles C4'-P-C4' energy: -121.741 flat angles P-C4'-P energy: -72.294 tors. eta vs tors. theta energy: -132.749 Dist. restrs. and SS energy: 12.260 (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: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1601.195407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.195407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.371072 (E_RNA) where: Base-Base interactions energy: -1155.383 where: short stacking energy: -491.032 Base-Backbone interact. energy: 1.019 local terms energy: -450.007067 where: bonds (distance) C4'-P energy: -78.067 bonds (distance) P-C4' energy: -101.822 flat angles C4'-P-C4' energy: -94.234 flat angles P-C4'-P energy: -52.717 tors. eta vs tors. theta energy: -123.166 Dist. restrs. and SS energy: 3.176 (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: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1408.504550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.504550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.828190 (E_RNA) where: Base-Base interactions energy: -1016.670 where: short stacking energy: -435.208 Base-Backbone interact. energy: -1.016 local terms energy: -408.142191 where: bonds (distance) C4'-P energy: -82.587 bonds (distance) P-C4' energy: -88.641 flat angles C4'-P-C4' energy: -97.366 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -95.943 Dist. restrs. and SS energy: 17.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2230.669783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.669783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.918246 (E_RNA) where: Base-Base interactions energy: -1617.218 where: short stacking energy: -663.997 Base-Backbone interact. energy: -2.371 local terms energy: -616.329136 where: bonds (distance) C4'-P energy: -101.081 bonds (distance) P-C4' energy: -120.478 flat angles C4'-P-C4' energy: -134.269 flat angles P-C4'-P energy: -85.202 tors. eta vs tors. theta energy: -175.300 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2190.444276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.444276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.476617 (E_RNA) where: Base-Base interactions energy: -1575.394 where: short stacking energy: -627.194 Base-Backbone interact. energy: -2.619 local terms energy: -617.463369 where: bonds (distance) C4'-P energy: -113.505 bonds (distance) P-C4' energy: -109.257 flat angles C4'-P-C4' energy: -138.944 flat angles P-C4'-P energy: -87.610 tors. eta vs tors. theta energy: -168.148 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2125.888065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.888065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.052338 (E_RNA) where: Base-Base interactions energy: -1521.588 where: short stacking energy: -625.312 Base-Backbone interact. energy: -2.020 local terms energy: -603.444354 where: bonds (distance) C4'-P energy: -107.180 bonds (distance) P-C4' energy: -128.190 flat angles C4'-P-C4' energy: -125.535 flat angles P-C4'-P energy: -80.203 tors. eta vs tors. theta energy: -162.336 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: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1983.151825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.151825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.401775 (E_RNA) where: Base-Base interactions energy: -1417.062 where: short stacking energy: -578.414 Base-Backbone interact. energy: 3.070 local terms energy: -574.410630 where: bonds (distance) C4'-P energy: -105.822 bonds (distance) P-C4' energy: -100.063 flat angles C4'-P-C4' energy: -118.551 flat angles P-C4'-P energy: -89.732 tors. eta vs tors. theta energy: -160.243 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1986.393526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.393526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.129408 (E_RNA) where: Base-Base interactions energy: -1418.580 where: short stacking energy: -603.116 Base-Backbone interact. energy: -2.678 local terms energy: -570.871685 where: bonds (distance) C4'-P energy: -92.266 bonds (distance) P-C4' energy: -114.857 flat angles C4'-P-C4' energy: -120.131 flat angles P-C4'-P energy: -82.123 tors. eta vs tors. theta energy: -161.495 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1840.133970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.133970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.621365 (E_RNA) where: Base-Base interactions energy: -1314.116 where: short stacking energy: -552.950 Base-Backbone interact. energy: -2.848 local terms energy: -527.657042 where: bonds (distance) C4'-P energy: -91.588 bonds (distance) P-C4' energy: -111.272 flat angles C4'-P-C4' energy: -113.967 flat angles P-C4'-P energy: -63.798 tors. eta vs tors. theta energy: -147.032 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1730.936013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.936013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.719909 (E_RNA) where: Base-Base interactions energy: -1261.535 where: short stacking energy: -529.812 Base-Backbone interact. energy: -2.136 local terms energy: -470.048542 where: bonds (distance) C4'-P energy: -88.904 bonds (distance) P-C4' energy: -86.916 flat angles C4'-P-C4' energy: -100.768 flat angles P-C4'-P energy: -60.117 tors. eta vs tors. theta energy: -133.343 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1687.955977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.955977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.000729 (E_RNA) where: Base-Base interactions energy: -1193.342 where: short stacking energy: -513.555 Base-Backbone interact. energy: -1.133 local terms energy: -501.526448 where: bonds (distance) C4'-P energy: -92.530 bonds (distance) P-C4' energy: -94.360 flat angles C4'-P-C4' energy: -115.961 flat angles P-C4'-P energy: -58.642 tors. eta vs tors. theta energy: -140.032 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1612.868559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.868559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.186296 (E_RNA) where: Base-Base interactions energy: -1146.374 where: short stacking energy: -486.110 Base-Backbone interact. energy: -2.579 local terms energy: -470.232832 where: bonds (distance) C4'-P energy: -78.121 bonds (distance) P-C4' energy: -79.826 flat angles C4'-P-C4' energy: -120.974 flat angles P-C4'-P energy: -68.741 tors. eta vs tors. theta energy: -122.572 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: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1451.559623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.559623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.698126 (E_RNA) where: Base-Base interactions energy: -1048.422 where: short stacking energy: -416.837 Base-Backbone interact. energy: 2.673 local terms energy: -413.949135 where: bonds (distance) C4'-P energy: -95.598 bonds (distance) P-C4' energy: -90.968 flat angles C4'-P-C4' energy: -101.835 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -87.300 Dist. restrs. and SS energy: 8.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2244.993078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.993078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.590255 (E_RNA) where: Base-Base interactions energy: -1623.183 where: short stacking energy: -667.074 Base-Backbone interact. energy: -2.062 local terms energy: -625.344996 where: bonds (distance) C4'-P energy: -111.416 bonds (distance) P-C4' energy: -113.591 flat angles C4'-P-C4' energy: -132.721 flat angles P-C4'-P energy: -89.186 tors. eta vs tors. theta energy: -178.431 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2191.340910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.340910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.774705 (E_RNA) where: Base-Base interactions energy: -1605.248 where: short stacking energy: -648.139 Base-Backbone interact. energy: -2.659 local terms energy: -588.868162 where: bonds (distance) C4'-P energy: -111.019 bonds (distance) P-C4' energy: -114.653 flat angles C4'-P-C4' energy: -120.409 flat angles P-C4'-P energy: -71.388 tors. eta vs tors. theta energy: -171.399 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: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2126.110984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.110984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.116367 (E_RNA) where: Base-Base interactions energy: -1534.535 where: short stacking energy: -617.035 Base-Backbone interact. energy: -2.823 local terms energy: -590.757925 where: bonds (distance) C4'-P energy: -105.160 bonds (distance) P-C4' energy: -108.019 flat angles C4'-P-C4' energy: -123.357 flat angles P-C4'-P energy: -81.086 tors. eta vs tors. theta energy: -173.136 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1980.507766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.507766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.382199 (E_RNA) where: Base-Base interactions energy: -1441.124 where: short stacking energy: -574.225 Base-Backbone interact. energy: 3.797 local terms energy: -547.055247 where: bonds (distance) C4'-P energy: -101.940 bonds (distance) P-C4' energy: -100.200 flat angles C4'-P-C4' energy: -117.505 flat angles P-C4'-P energy: -74.802 tors. eta vs tors. theta energy: -152.608 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: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1957.167269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.167269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.898071 (E_RNA) where: Base-Base interactions energy: -1383.219 where: short stacking energy: -564.639 Base-Backbone interact. energy: -2.364 local terms energy: -573.314685 where: bonds (distance) C4'-P energy: -95.254 bonds (distance) P-C4' energy: -113.851 flat angles C4'-P-C4' energy: -118.081 flat angles P-C4'-P energy: -90.520 tors. eta vs tors. theta energy: -155.609 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: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1845.807669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.807669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.045040 (E_RNA) where: Base-Base interactions energy: -1334.611 where: short stacking energy: -561.184 Base-Backbone interact. energy: 0.109 local terms energy: -517.543161 where: bonds (distance) C4'-P energy: -85.879 bonds (distance) P-C4' energy: -101.100 flat angles C4'-P-C4' energy: -111.414 flat angles P-C4'-P energy: -64.956 tors. eta vs tors. theta energy: -154.194 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1784.342347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.342347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.474471 (E_RNA) where: Base-Base interactions energy: -1268.977 where: short stacking energy: -551.739 Base-Backbone interact. energy: -1.456 local terms energy: -516.041303 where: bonds (distance) C4'-P energy: -100.152 bonds (distance) P-C4' energy: -91.157 flat angles C4'-P-C4' energy: -113.934 flat angles P-C4'-P energy: -81.902 tors. eta vs tors. theta energy: -128.897 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1696.168983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.168983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.808228 (E_RNA) where: Base-Base interactions energy: -1228.216 where: short stacking energy: -521.629 Base-Backbone interact. energy: 1.239 local terms energy: -475.830486 where: bonds (distance) C4'-P energy: -95.177 bonds (distance) P-C4' energy: -83.373 flat angles C4'-P-C4' energy: -98.895 flat angles P-C4'-P energy: -60.485 tors. eta vs tors. theta energy: -137.900 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1622.279082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.279082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.791643 (E_RNA) where: Base-Base interactions energy: -1164.780 where: short stacking energy: -492.626 Base-Backbone interact. energy: -1.914 local terms energy: -460.097505 where: bonds (distance) C4'-P energy: -80.748 bonds (distance) P-C4' energy: -89.164 flat angles C4'-P-C4' energy: -106.894 flat angles P-C4'-P energy: -66.378 tors. eta vs tors. theta energy: -116.913 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: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1457.067916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.067916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.145812 (E_RNA) where: Base-Base interactions energy: -1056.381 where: short stacking energy: -460.465 Base-Backbone interact. energy: -3.629 local terms energy: -406.135059 where: bonds (distance) C4'-P energy: -73.455 bonds (distance) P-C4' energy: -79.050 flat angles C4'-P-C4' energy: -89.665 flat angles P-C4'-P energy: -54.391 tors. eta vs tors. theta energy: -109.573 Dist. restrs. and SS energy: 9.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2240.701298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.701298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.480993 (E_RNA) where: Base-Base interactions energy: -1636.468 where: short stacking energy: -662.753 Base-Backbone interact. energy: 0.033 local terms energy: -610.046706 where: bonds (distance) C4'-P energy: -96.914 bonds (distance) P-C4' energy: -115.585 flat angles C4'-P-C4' energy: -125.519 flat angles P-C4'-P energy: -91.406 tors. eta vs tors. theta energy: -180.622 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2198.265912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.265912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.155076 (E_RNA) where: Base-Base interactions energy: -1595.382 where: short stacking energy: -617.544 Base-Backbone interact. energy: 4.849 local terms energy: -611.621442 where: bonds (distance) C4'-P energy: -91.716 bonds (distance) P-C4' energy: -121.173 flat angles C4'-P-C4' energy: -128.517 flat angles P-C4'-P energy: -93.082 tors. eta vs tors. theta energy: -177.133 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2135.950900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.950900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.382448 (E_RNA) where: Base-Base interactions energy: -1560.139 where: short stacking energy: -629.254 Base-Backbone interact. energy: -1.651 local terms energy: -577.592278 where: bonds (distance) C4'-P energy: -80.973 bonds (distance) P-C4' energy: -113.000 flat angles C4'-P-C4' energy: -126.689 flat angles P-C4'-P energy: -86.052 tors. eta vs tors. theta energy: -170.879 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1961.202081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.202081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.461333 (E_RNA) where: Base-Base interactions energy: -1418.572 where: short stacking energy: -585.419 Base-Backbone interact. energy: -1.478 local terms energy: -543.410498 where: bonds (distance) C4'-P energy: -97.120 bonds (distance) P-C4' energy: -84.266 flat angles C4'-P-C4' energy: -124.746 flat angles P-C4'-P energy: -77.045 tors. eta vs tors. theta energy: -160.233 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1978.807980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.807980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.824627 (E_RNA) where: Base-Base interactions energy: -1445.538 where: short stacking energy: -600.112 Base-Backbone interact. energy: -2.221 local terms energy: -533.065652 where: bonds (distance) C4'-P energy: -98.587 bonds (distance) P-C4' energy: -84.236 flat angles C4'-P-C4' energy: -113.795 flat angles P-C4'-P energy: -71.525 tors. eta vs tors. theta energy: -164.922 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: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1900.136825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.136825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.667415 (E_RNA) where: Base-Base interactions energy: -1358.504 where: short stacking energy: -556.780 Base-Backbone interact. energy: -0.809 local terms energy: -542.354404 where: bonds (distance) C4'-P energy: -88.443 bonds (distance) P-C4' energy: -107.535 flat angles C4'-P-C4' energy: -108.591 flat angles P-C4'-P energy: -91.110 tors. eta vs tors. theta energy: -146.675 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1751.366273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.366273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.432045 (E_RNA) where: Base-Base interactions energy: -1258.973 where: short stacking energy: -512.686 Base-Backbone interact. energy: -0.253 local terms energy: -499.205622 where: bonds (distance) C4'-P energy: -106.450 bonds (distance) P-C4' energy: -87.365 flat angles C4'-P-C4' energy: -105.813 flat angles P-C4'-P energy: -59.477 tors. eta vs tors. theta energy: -140.101 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1615.966064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.966064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.612956 (E_RNA) where: Base-Base interactions energy: -1155.763 where: short stacking energy: -474.746 Base-Backbone interact. energy: -2.188 local terms energy: -463.661632 where: bonds (distance) C4'-P energy: -62.234 bonds (distance) P-C4' energy: -105.190 flat angles C4'-P-C4' energy: -115.340 flat angles P-C4'-P energy: -68.773 tors. eta vs tors. theta energy: -112.125 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1655.830040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.830040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.338808 (E_RNA) where: Base-Base interactions energy: -1179.890 where: short stacking energy: -493.318 Base-Backbone interact. energy: -2.171 local terms energy: -486.277967 where: bonds (distance) C4'-P energy: -92.057 bonds (distance) P-C4' energy: -80.336 flat angles C4'-P-C4' energy: -114.515 flat angles P-C4'-P energy: -64.461 tors. eta vs tors. theta energy: -134.909 Dist. restrs. and SS energy: 12.509 (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: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1477.626863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.626863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.374285 (E_RNA) where: Base-Base interactions energy: -1050.537 where: short stacking energy: -413.347 Base-Backbone interact. energy: -0.760 local terms energy: -436.076810 where: bonds (distance) C4'-P energy: -91.658 bonds (distance) P-C4' energy: -95.987 flat angles C4'-P-C4' energy: -104.813 flat angles P-C4'-P energy: -51.132 tors. eta vs tors. theta energy: -92.488 Dist. restrs. and SS energy: 9.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2239.623376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.623376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.453492 (E_RNA) where: Base-Base interactions energy: -1618.144 where: short stacking energy: -685.850 Base-Backbone interact. energy: -4.193 local terms energy: -622.117035 where: bonds (distance) C4'-P energy: -111.159 bonds (distance) P-C4' energy: -110.100 flat angles C4'-P-C4' energy: -123.055 flat angles P-C4'-P energy: -97.146 tors. eta vs tors. theta energy: -180.657 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2204.450688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.450688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.127857 (E_RNA) where: Base-Base interactions energy: -1606.104 where: short stacking energy: -660.741 Base-Backbone interact. energy: -2.314 local terms energy: -601.709863 where: bonds (distance) C4'-P energy: -110.127 bonds (distance) P-C4' energy: -109.941 flat angles C4'-P-C4' energy: -118.439 flat angles P-C4'-P energy: -89.484 tors. eta vs tors. theta energy: -173.718 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2150.380049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.380049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.872019 (E_RNA) where: Base-Base interactions energy: -1536.112 where: short stacking energy: -617.732 Base-Backbone interact. energy: -2.458 local terms energy: -613.301217 where: bonds (distance) C4'-P energy: -105.619 bonds (distance) P-C4' energy: -118.845 flat angles C4'-P-C4' energy: -129.284 flat angles P-C4'-P energy: -77.701 tors. eta vs tors. theta energy: -181.852 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1986.257025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.257025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.512833 (E_RNA) where: Base-Base interactions energy: -1438.680 where: short stacking energy: -586.131 Base-Backbone interact. energy: -1.596 local terms energy: -550.236355 where: bonds (distance) C4'-P energy: -90.894 bonds (distance) P-C4' energy: -98.910 flat angles C4'-P-C4' energy: -112.623 flat angles P-C4'-P energy: -81.150 tors. eta vs tors. theta energy: -166.659 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1964.879674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.879674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.182047 (E_RNA) where: Base-Base interactions energy: -1427.154 where: short stacking energy: -591.967 Base-Backbone interact. energy: -2.852 local terms energy: -539.176140 where: bonds (distance) C4'-P energy: -100.420 bonds (distance) P-C4' energy: -93.182 flat angles C4'-P-C4' energy: -123.431 flat angles P-C4'-P energy: -70.067 tors. eta vs tors. theta energy: -152.077 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1852.423201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.423201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.328650 (E_RNA) where: Base-Base interactions energy: -1335.152 where: short stacking energy: -533.525 Base-Backbone interact. energy: 0.813 local terms energy: -519.989331 where: bonds (distance) C4'-P energy: -94.241 bonds (distance) P-C4' energy: -105.446 flat angles C4'-P-C4' energy: -116.933 flat angles P-C4'-P energy: -64.809 tors. eta vs tors. theta energy: -138.561 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: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1644.408437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.408437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.376596 (E_RNA) where: Base-Base interactions energy: -1149.717 where: short stacking energy: -512.768 Base-Backbone interact. energy: -0.080 local terms energy: -501.579629 where: bonds (distance) C4'-P energy: -99.142 bonds (distance) P-C4' energy: -81.181 flat angles C4'-P-C4' energy: -110.768 flat angles P-C4'-P energy: -89.310 tors. eta vs tors. theta energy: -121.178 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1727.865859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.865859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.654291 (E_RNA) where: Base-Base interactions energy: -1256.945 where: short stacking energy: -526.860 Base-Backbone interact. energy: 0.554 local terms energy: -477.262942 where: bonds (distance) C4'-P energy: -87.556 bonds (distance) P-C4' energy: -86.599 flat angles C4'-P-C4' energy: -105.439 flat angles P-C4'-P energy: -76.637 tors. eta vs tors. theta energy: -121.033 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1694.739924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.739924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.949702 (E_RNA) where: Base-Base interactions energy: -1238.852 where: short stacking energy: -535.400 Base-Backbone interact. energy: -0.711 local terms energy: -467.387130 where: bonds (distance) C4'-P energy: -73.730 bonds (distance) P-C4' energy: -87.033 flat angles C4'-P-C4' energy: -103.358 flat angles P-C4'-P energy: -77.013 tors. eta vs tors. theta energy: -126.253 Dist. restrs. and SS energy: 12.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1486.676048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.676048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.391168 (E_RNA) where: Base-Base interactions energy: -1090.891 where: short stacking energy: -474.851 Base-Backbone interact. energy: 1.287 local terms energy: -406.787481 where: bonds (distance) C4'-P energy: -85.539 bonds (distance) P-C4' energy: -76.487 flat angles C4'-P-C4' energy: -92.064 flat angles P-C4'-P energy: -48.581 tors. eta vs tors. theta energy: -104.117 Dist. restrs. and SS energy: 9.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2248.063188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.063188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.858206 (E_RNA) where: Base-Base interactions energy: -1628.960 where: short stacking energy: -672.494 Base-Backbone interact. energy: -2.456 local terms energy: -621.442509 where: bonds (distance) C4'-P energy: -109.372 bonds (distance) P-C4' energy: -108.414 flat angles C4'-P-C4' energy: -130.336 flat angles P-C4'-P energy: -90.445 tors. eta vs tors. theta energy: -182.875 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: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2196.174241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.174241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.353427 (E_RNA) where: Base-Base interactions energy: -1584.246 where: short stacking energy: -649.924 Base-Backbone interact. energy: -3.392 local terms energy: -613.715279 where: bonds (distance) C4'-P energy: -102.329 bonds (distance) P-C4' energy: -110.192 flat angles C4'-P-C4' energy: -133.707 flat angles P-C4'-P energy: -83.775 tors. eta vs tors. theta energy: -183.712 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: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2154.550656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.550656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.573181 (E_RNA) where: Base-Base interactions energy: -1573.548 where: short stacking energy: -629.175 Base-Backbone interact. energy: -3.061 local terms energy: -579.964934 where: bonds (distance) C4'-P energy: -109.978 bonds (distance) P-C4' energy: -101.697 flat angles C4'-P-C4' energy: -123.969 flat angles P-C4'-P energy: -71.299 tors. eta vs tors. theta energy: -173.022 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1970.490369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.490369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.914224 (E_RNA) where: Base-Base interactions energy: -1395.297 where: short stacking energy: -573.642 Base-Backbone interact. energy: -2.142 local terms energy: -578.475861 where: bonds (distance) C4'-P energy: -99.426 bonds (distance) P-C4' energy: -105.493 flat angles C4'-P-C4' energy: -123.618 flat angles P-C4'-P energy: -87.863 tors. eta vs tors. theta energy: -162.076 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: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1986.552449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.552449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.179095 (E_RNA) where: Base-Base interactions energy: -1432.980 where: short stacking energy: -616.539 Base-Backbone interact. energy: -3.275 local terms energy: -552.924543 where: bonds (distance) C4'-P energy: -94.891 bonds (distance) P-C4' energy: -100.869 flat angles C4'-P-C4' energy: -119.109 flat angles P-C4'-P energy: -75.831 tors. eta vs tors. theta energy: -162.224 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: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1857.116623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.116623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.997693 (E_RNA) where: Base-Base interactions energy: -1366.378 where: short stacking energy: -561.139 Base-Backbone interact. energy: -0.271 local terms energy: -492.348897 where: bonds (distance) C4'-P energy: -84.244 bonds (distance) P-C4' energy: -97.689 flat angles C4'-P-C4' energy: -102.212 flat angles P-C4'-P energy: -67.638 tors. eta vs tors. theta energy: -140.565 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1652.412809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.412809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.417164 (E_RNA) where: Base-Base interactions energy: -1151.653 where: short stacking energy: -492.831 Base-Backbone interact. energy: -1.954 local terms energy: -502.809952 where: bonds (distance) C4'-P energy: -101.334 bonds (distance) P-C4' energy: -87.483 flat angles C4'-P-C4' energy: -109.840 flat angles P-C4'-P energy: -78.584 tors. eta vs tors. theta energy: -125.569 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1711.036596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.036596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.010155 (E_RNA) where: Base-Base interactions energy: -1231.062 where: short stacking energy: -510.832 Base-Backbone interact. energy: 0.889 local terms energy: -488.837621 where: bonds (distance) C4'-P energy: -82.339 bonds (distance) P-C4' energy: -101.316 flat angles C4'-P-C4' energy: -112.152 flat angles P-C4'-P energy: -71.293 tors. eta vs tors. theta energy: -121.737 Dist. restrs. and SS energy: 7.974 (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: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1668.759438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.759438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.276503 (E_RNA) where: Base-Base interactions energy: -1228.762 where: short stacking energy: -504.040 Base-Backbone interact. energy: 2.025 local terms energy: -453.538872 where: bonds (distance) C4'-P energy: -87.294 bonds (distance) P-C4' energy: -89.495 flat angles C4'-P-C4' energy: -109.001 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -119.927 Dist. restrs. and SS energy: 11.517 (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: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1476.572212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.572212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.479611 (E_RNA) where: Base-Base interactions energy: -1048.119 where: short stacking energy: -430.536 Base-Backbone interact. energy: 4.155 local terms energy: -444.515130 where: bonds (distance) C4'-P energy: -81.857 bonds (distance) P-C4' energy: -99.378 flat angles C4'-P-C4' energy: -85.906 flat angles P-C4'-P energy: -78.295 tors. eta vs tors. theta energy: -99.079 Dist. restrs. and SS energy: 11.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2225.982366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.982366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.259426 (E_RNA) where: Base-Base interactions energy: -1605.033 where: short stacking energy: -661.743 Base-Backbone interact. energy: -5.925 local terms energy: -619.301429 where: bonds (distance) C4'-P energy: -111.579 bonds (distance) P-C4' energy: -99.600 flat angles C4'-P-C4' energy: -135.545 flat angles P-C4'-P energy: -95.771 tors. eta vs tors. theta energy: -176.806 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: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2201.147911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.147911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.058210 (E_RNA) where: Base-Base interactions energy: -1594.959 where: short stacking energy: -653.729 Base-Backbone interact. energy: -2.962 local terms energy: -609.136566 where: bonds (distance) C4'-P energy: -106.629 bonds (distance) P-C4' energy: -107.668 flat angles C4'-P-C4' energy: -124.601 flat angles P-C4'-P energy: -90.669 tors. eta vs tors. theta energy: -179.569 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: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2157.636846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.636846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.872016 (E_RNA) where: Base-Base interactions energy: -1553.281 where: short stacking energy: -619.135 Base-Backbone interact. energy: 1.658 local terms energy: -608.248908 where: bonds (distance) C4'-P energy: -120.405 bonds (distance) P-C4' energy: -108.201 flat angles C4'-P-C4' energy: -123.409 flat angles P-C4'-P energy: -85.321 tors. eta vs tors. theta energy: -170.914 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2034.112077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.112077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.495410 (E_RNA) where: Base-Base interactions energy: -1467.786 where: short stacking energy: -617.895 Base-Backbone interact. energy: -1.472 local terms energy: -569.237944 where: bonds (distance) C4'-P energy: -92.043 bonds (distance) P-C4' energy: -101.759 flat angles C4'-P-C4' energy: -123.037 flat angles P-C4'-P energy: -82.090 tors. eta vs tors. theta energy: -170.309 Dist. restrs. and SS energy: 4.383 (S_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: 438 Temperature: 1.100000 Total energy: -1974.523240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.523240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.615401 (E_RNA) where: Base-Base interactions energy: -1427.299 where: short stacking energy: -597.894 Base-Backbone interact. energy: -1.375 local terms energy: -547.942156 where: bonds (distance) C4'-P energy: -86.308 bonds (distance) P-C4' energy: -104.348 flat angles C4'-P-C4' energy: -115.494 flat angles P-C4'-P energy: -84.115 tors. eta vs tors. theta energy: -157.677 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: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1838.776501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.776501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.461233 (E_RNA) where: Base-Base interactions energy: -1331.917 where: short stacking energy: -554.759 Base-Backbone interact. energy: 2.376 local terms energy: -510.920162 where: bonds (distance) C4'-P energy: -88.507 bonds (distance) P-C4' energy: -107.217 flat angles C4'-P-C4' energy: -110.819 flat angles P-C4'-P energy: -68.138 tors. eta vs tors. theta energy: -136.238 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: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1759.131496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.131496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.431511 (E_RNA) where: Base-Base interactions energy: -1250.483 where: short stacking energy: -524.036 Base-Backbone interact. energy: 2.498 local terms energy: -518.446818 where: bonds (distance) C4'-P energy: -92.904 bonds (distance) P-C4' energy: -97.006 flat angles C4'-P-C4' energy: -123.591 flat angles P-C4'-P energy: -61.109 tors. eta vs tors. theta energy: -143.835 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1627.908798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.908798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.072767 (E_RNA) where: Base-Base interactions energy: -1134.486 where: short stacking energy: -482.867 Base-Backbone interact. energy: -2.968 local terms energy: -495.619046 where: bonds (distance) C4'-P energy: -85.056 bonds (distance) P-C4' energy: -105.230 flat angles C4'-P-C4' energy: -110.559 flat angles P-C4'-P energy: -69.204 tors. eta vs tors. theta energy: -125.570 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: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1669.395975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.395975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.406535 (E_RNA) where: Base-Base interactions energy: -1220.501 where: short stacking energy: -500.401 Base-Backbone interact. energy: -0.628 local terms energy: -461.277166 where: bonds (distance) C4'-P energy: -75.556 bonds (distance) P-C4' energy: -102.537 flat angles C4'-P-C4' energy: -101.620 flat angles P-C4'-P energy: -59.470 tors. eta vs tors. theta energy: -122.094 Dist. restrs. and SS energy: 13.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1476.060730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.060730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.917782 (E_RNA) where: Base-Base interactions energy: -1054.053 where: short stacking energy: -453.671 Base-Backbone interact. energy: -1.524 local terms energy: -430.340817 where: bonds (distance) C4'-P energy: -85.792 bonds (distance) P-C4' energy: -86.393 flat angles C4'-P-C4' energy: -96.458 flat angles P-C4'-P energy: -49.278 tors. eta vs tors. theta energy: -112.418 Dist. restrs. and SS energy: 9.857 (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: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -2229.544057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.544057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.486301 (E_RNA) where: Base-Base interactions energy: -1603.667 where: short stacking energy: -652.761 Base-Backbone interact. energy: -3.938 local terms energy: -626.880731 where: bonds (distance) C4'-P energy: -116.458 bonds (distance) P-C4' energy: -117.877 flat angles C4'-P-C4' energy: -124.240 flat angles P-C4'-P energy: -98.927 tors. eta vs tors. theta energy: -169.378 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: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2195.546346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.546346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.960284 (E_RNA) where: Base-Base interactions energy: -1593.696 where: short stacking energy: -638.754 Base-Backbone interact. energy: -1.342 local terms energy: -601.922560 where: bonds (distance) C4'-P energy: -114.226 bonds (distance) P-C4' energy: -106.827 flat angles C4'-P-C4' energy: -127.676 flat angles P-C4'-P energy: -74.630 tors. eta vs tors. theta energy: -178.564 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: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2170.629109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.629109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.063261 (E_RNA) where: Base-Base interactions energy: -1576.718 where: short stacking energy: -661.707 Base-Backbone interact. energy: -1.258 local terms energy: -600.087063 where: bonds (distance) C4'-P energy: -97.681 bonds (distance) P-C4' energy: -108.850 flat angles C4'-P-C4' energy: -129.150 flat angles P-C4'-P energy: -78.982 tors. eta vs tors. theta energy: -185.425 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2003.080671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.080671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.158270 (E_RNA) where: Base-Base interactions energy: -1451.505 where: short stacking energy: -603.900 Base-Backbone interact. energy: -4.134 local terms energy: -549.518707 where: bonds (distance) C4'-P energy: -104.257 bonds (distance) P-C4' energy: -98.557 flat angles C4'-P-C4' energy: -130.095 flat angles P-C4'-P energy: -55.529 tors. eta vs tors. theta energy: -161.080 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1959.547773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.547773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.643350 (E_RNA) where: Base-Base interactions energy: -1405.125 where: short stacking energy: -593.249 Base-Backbone interact. energy: -1.216 local terms energy: -559.301640 where: bonds (distance) C4'-P energy: -96.990 bonds (distance) P-C4' energy: -104.992 flat angles C4'-P-C4' energy: -114.196 flat angles P-C4'-P energy: -93.345 tors. eta vs tors. theta energy: -149.779 Dist. restrs. and SS energy: 6.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1801.104001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.104001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.638696 (E_RNA) where: Base-Base interactions energy: -1330.621 where: short stacking energy: -534.041 Base-Backbone interact. energy: -1.198 local terms energy: -477.819458 where: bonds (distance) C4'-P energy: -87.339 bonds (distance) P-C4' energy: -89.684 flat angles C4'-P-C4' energy: -109.779 flat angles P-C4'-P energy: -58.747 tors. eta vs tors. theta energy: -132.270 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: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1794.390988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.390988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.064795 (E_RNA) where: Base-Base interactions energy: -1297.680 where: short stacking energy: -536.945 Base-Backbone interact. energy: 0.008 local terms energy: -499.392584 where: bonds (distance) C4'-P energy: -97.216 bonds (distance) P-C4' energy: -91.933 flat angles C4'-P-C4' energy: -109.562 flat angles P-C4'-P energy: -74.322 tors. eta vs tors. theta energy: -126.359 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1647.432014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.432014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.540456 (E_RNA) where: Base-Base interactions energy: -1183.142 where: short stacking energy: -482.777 Base-Backbone interact. energy: 6.496 local terms energy: -481.894880 where: bonds (distance) C4'-P energy: -98.306 bonds (distance) P-C4' energy: -104.044 flat angles C4'-P-C4' energy: -95.992 flat angles P-C4'-P energy: -66.425 tors. eta vs tors. theta energy: -117.128 Dist. restrs. and SS energy: 11.108 (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: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1586.227993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.227993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.943022 (E_RNA) where: Base-Base interactions energy: -1135.886 where: short stacking energy: -475.828 Base-Backbone interact. energy: 0.639 local terms energy: -458.695975 where: bonds (distance) C4'-P energy: -87.471 bonds (distance) P-C4' energy: -93.520 flat angles C4'-P-C4' energy: -83.100 flat angles P-C4'-P energy: -74.830 tors. eta vs tors. theta energy: -119.775 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1450.384479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.384479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.513434 (E_RNA) where: Base-Base interactions energy: -1034.549 where: short stacking energy: -415.954 Base-Backbone interact. energy: 3.090 local terms energy: -431.054781 where: bonds (distance) C4'-P energy: -103.042 bonds (distance) P-C4' energy: -82.216 flat angles C4'-P-C4' energy: -108.674 flat angles P-C4'-P energy: -53.002 tors. eta vs tors. theta energy: -84.121 Dist. restrs. and SS energy: 12.129 (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: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2263.864603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.864603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.105731 (E_RNA) where: Base-Base interactions energy: -1635.341 where: short stacking energy: -655.198 Base-Backbone interact. energy: -1.793 local terms energy: -627.972279 where: bonds (distance) C4'-P energy: -114.828 bonds (distance) P-C4' energy: -114.818 flat angles C4'-P-C4' energy: -127.877 flat angles P-C4'-P energy: -88.513 tors. eta vs tors. theta energy: -181.936 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2207.154360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.154360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.219658 (E_RNA) where: Base-Base interactions energy: -1612.018 where: short stacking energy: -650.782 Base-Backbone interact. energy: 0.652 local terms energy: -600.853929 where: bonds (distance) C4'-P energy: -116.560 bonds (distance) P-C4' energy: -119.007 flat angles C4'-P-C4' energy: -117.441 flat angles P-C4'-P energy: -81.534 tors. eta vs tors. theta energy: -166.311 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2167.977517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.977517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.297320 (E_RNA) where: Base-Base interactions energy: -1572.656 where: short stacking energy: -642.108 Base-Backbone interact. energy: -1.756 local terms energy: -599.884982 where: bonds (distance) C4'-P energy: -99.381 bonds (distance) P-C4' energy: -106.674 flat angles C4'-P-C4' energy: -126.164 flat angles P-C4'-P energy: -87.503 tors. eta vs tors. theta energy: -180.163 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2026.763212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.763212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.024083 (E_RNA) where: Base-Base interactions energy: -1478.270 where: short stacking energy: -613.772 Base-Backbone interact. energy: -1.060 local terms energy: -548.693509 where: bonds (distance) C4'-P energy: -94.938 bonds (distance) P-C4' energy: -82.625 flat angles C4'-P-C4' energy: -126.315 flat angles P-C4'-P energy: -82.634 tors. eta vs tors. theta energy: -162.182 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1943.204509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.204509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.143556 (E_RNA) where: Base-Base interactions energy: -1425.474 where: short stacking energy: -593.484 Base-Backbone interact. energy: -1.369 local terms energy: -521.301066 where: bonds (distance) C4'-P energy: -90.525 bonds (distance) P-C4' energy: -102.410 flat angles C4'-P-C4' energy: -105.874 flat angles P-C4'-P energy: -74.244 tors. eta vs tors. theta energy: -148.248 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1795.433611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.433611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.964284 (E_RNA) where: Base-Base interactions energy: -1282.201 where: short stacking energy: -525.481 Base-Backbone interact. energy: -1.754 local terms energy: -516.009184 where: bonds (distance) C4'-P energy: -80.336 bonds (distance) P-C4' energy: -105.006 flat angles C4'-P-C4' energy: -115.728 flat angles P-C4'-P energy: -78.804 tors. eta vs tors. theta energy: -136.134 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: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1773.134519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.134519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.578445 (E_RNA) where: Base-Base interactions energy: -1290.884 where: short stacking energy: -522.749 Base-Backbone interact. energy: -3.067 local terms energy: -482.627380 where: bonds (distance) C4'-P energy: -89.585 bonds (distance) P-C4' energy: -99.667 flat angles C4'-P-C4' energy: -106.997 flat angles P-C4'-P energy: -64.449 tors. eta vs tors. theta energy: -121.930 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1676.218867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.218867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.777334 (E_RNA) where: Base-Base interactions energy: -1207.742 where: short stacking energy: -495.154 Base-Backbone interact. energy: 1.556 local terms energy: -479.591652 where: bonds (distance) C4'-P energy: -95.999 bonds (distance) P-C4' energy: -103.250 flat angles C4'-P-C4' energy: -104.953 flat angles P-C4'-P energy: -58.479 tors. eta vs tors. theta energy: -116.910 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: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1578.265563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.265563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.960739 (E_RNA) where: Base-Base interactions energy: -1142.441 where: short stacking energy: -482.474 Base-Backbone interact. energy: -1.345 local terms energy: -440.174603 where: bonds (distance) C4'-P energy: -92.623 bonds (distance) P-C4' energy: -64.682 flat angles C4'-P-C4' energy: -102.285 flat angles P-C4'-P energy: -64.056 tors. eta vs tors. theta energy: -116.529 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1432.930461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.930461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.967523 (E_RNA) where: Base-Base interactions energy: -1044.127 where: short stacking energy: -444.976 Base-Backbone interact. energy: -2.030 local terms energy: -403.810949 where: bonds (distance) C4'-P energy: -70.255 bonds (distance) P-C4' energy: -90.006 flat angles C4'-P-C4' energy: -86.925 flat angles P-C4'-P energy: -55.412 tors. eta vs tors. theta energy: -101.212 Dist. restrs. and SS energy: 17.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2256.195392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.195392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.602611 (E_RNA) where: Base-Base interactions energy: -1626.357 where: short stacking energy: -676.349 Base-Backbone interact. energy: -1.144 local terms energy: -630.101365 where: bonds (distance) C4'-P energy: -114.356 bonds (distance) P-C4' energy: -113.726 flat angles C4'-P-C4' energy: -132.704 flat angles P-C4'-P energy: -95.736 tors. eta vs tors. theta energy: -173.580 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: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2206.128730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.128730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.178557 (E_RNA) where: Base-Base interactions energy: -1611.730 where: short stacking energy: -664.584 Base-Backbone interact. energy: -2.125 local terms energy: -600.323098 where: bonds (distance) C4'-P energy: -102.254 bonds (distance) P-C4' energy: -108.417 flat angles C4'-P-C4' energy: -116.272 flat angles P-C4'-P energy: -97.140 tors. eta vs tors. theta energy: -176.240 Dist. restrs. and SS energy: 8.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2140.021503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.021503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.151953 (E_RNA) where: Base-Base interactions energy: -1558.018 where: short stacking energy: -627.257 Base-Backbone interact. energy: -2.490 local terms energy: -586.644216 where: bonds (distance) C4'-P energy: -100.996 bonds (distance) P-C4' energy: -104.636 flat angles C4'-P-C4' energy: -128.312 flat angles P-C4'-P energy: -78.899 tors. eta vs tors. theta energy: -173.801 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: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1971.351709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.351709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.058119 (E_RNA) where: Base-Base interactions energy: -1411.154 where: short stacking energy: -571.594 Base-Backbone interact. energy: -1.251 local terms energy: -564.652959 where: bonds (distance) C4'-P energy: -89.059 bonds (distance) P-C4' energy: -105.327 flat angles C4'-P-C4' energy: -123.409 flat angles P-C4'-P energy: -91.835 tors. eta vs tors. theta energy: -155.022 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -2025.754139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.754139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.242436 (E_RNA) where: Base-Base interactions energy: -1465.788 where: short stacking energy: -607.567 Base-Backbone interact. energy: -2.074 local terms energy: -560.380253 where: bonds (distance) C4'-P energy: -97.243 bonds (distance) P-C4' energy: -99.138 flat angles C4'-P-C4' energy: -117.365 flat angles P-C4'-P energy: -83.515 tors. eta vs tors. theta energy: -163.119 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: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1763.917246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.917246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.600929 (E_RNA) where: Base-Base interactions energy: -1270.061 where: short stacking energy: -527.390 Base-Backbone interact. energy: -4.200 local terms energy: -491.339560 where: bonds (distance) C4'-P energy: -88.437 bonds (distance) P-C4' energy: -92.669 flat angles C4'-P-C4' energy: -113.199 flat angles P-C4'-P energy: -67.847 tors. eta vs tors. theta energy: -129.186 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: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1754.709843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.709843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.052378 (E_RNA) where: Base-Base interactions energy: -1249.027 where: short stacking energy: -520.618 Base-Backbone interact. energy: -2.550 local terms energy: -509.475715 where: bonds (distance) C4'-P energy: -100.310 bonds (distance) P-C4' energy: -97.230 flat angles C4'-P-C4' energy: -107.732 flat angles P-C4'-P energy: -66.970 tors. eta vs tors. theta energy: -137.234 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: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1687.357470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.357470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.948982 (E_RNA) where: Base-Base interactions energy: -1220.735 where: short stacking energy: -500.308 Base-Backbone interact. energy: 4.267 local terms energy: -478.481078 where: bonds (distance) C4'-P energy: -94.981 bonds (distance) P-C4' energy: -95.895 flat angles C4'-P-C4' energy: -106.184 flat angles P-C4'-P energy: -68.684 tors. eta vs tors. theta energy: -112.737 Dist. restrs. and SS energy: 7.592 (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: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1575.702627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.702627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.507491 (E_RNA) where: Base-Base interactions energy: -1114.580 where: short stacking energy: -470.177 Base-Backbone interact. energy: -0.332 local terms energy: -464.595391 where: bonds (distance) C4'-P energy: -87.656 bonds (distance) P-C4' energy: -91.908 flat angles C4'-P-C4' energy: -108.469 flat angles P-C4'-P energy: -44.823 tors. eta vs tors. theta energy: -131.740 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1466.400759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.400759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.816460 (E_RNA) where: Base-Base interactions energy: -1044.037 where: short stacking energy: -437.753 Base-Backbone interact. energy: -1.462 local terms energy: -436.317234 where: bonds (distance) C4'-P energy: -86.142 bonds (distance) P-C4' energy: -75.292 flat angles C4'-P-C4' energy: -100.099 flat angles P-C4'-P energy: -64.422 tors. eta vs tors. theta energy: -110.361 Dist. restrs. and SS energy: 15.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2237.676935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.676935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.997324 (E_RNA) where: Base-Base interactions energy: -1599.608 where: short stacking energy: -674.250 Base-Backbone interact. energy: -0.913 local terms energy: -638.476683 where: bonds (distance) C4'-P energy: -114.207 bonds (distance) P-C4' energy: -115.261 flat angles C4'-P-C4' energy: -141.095 flat angles P-C4'-P energy: -90.966 tors. eta vs tors. theta energy: -176.949 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2210.179236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.179236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.355293 (E_RNA) where: Base-Base interactions energy: -1608.789 where: short stacking energy: -638.429 Base-Backbone interact. energy: -0.086 local terms energy: -606.479707 where: bonds (distance) C4'-P energy: -104.522 bonds (distance) P-C4' energy: -114.526 flat angles C4'-P-C4' energy: -125.147 flat angles P-C4'-P energy: -81.144 tors. eta vs tors. theta energy: -181.141 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2129.927251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.927251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.829775 (E_RNA) where: Base-Base interactions energy: -1563.738 where: short stacking energy: -613.316 Base-Backbone interact. energy: -0.722 local terms energy: -571.368865 where: bonds (distance) C4'-P energy: -99.189 bonds (distance) P-C4' energy: -102.924 flat angles C4'-P-C4' energy: -130.169 flat angles P-C4'-P energy: -81.170 tors. eta vs tors. theta energy: -157.917 Dist. restrs. and SS energy: 5.903 (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: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1981.060930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.060930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.152673 (E_RNA) where: Base-Base interactions energy: -1421.404 where: short stacking energy: -593.505 Base-Backbone interact. energy: -1.598 local terms energy: -563.150482 where: bonds (distance) C4'-P energy: -114.905 bonds (distance) P-C4' energy: -102.911 flat angles C4'-P-C4' energy: -110.777 flat angles P-C4'-P energy: -80.296 tors. eta vs tors. theta energy: -154.261 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: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1978.989638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.989638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.634092 (E_RNA) where: Base-Base interactions energy: -1433.673 where: short stacking energy: -597.211 Base-Backbone interact. energy: 1.208 local terms energy: -550.168861 where: bonds (distance) C4'-P energy: -107.337 bonds (distance) P-C4' energy: -103.597 flat angles C4'-P-C4' energy: -123.237 flat angles P-C4'-P energy: -60.712 tors. eta vs tors. theta energy: -155.286 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1805.352107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.352107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.903591 (E_RNA) where: Base-Base interactions energy: -1287.556 where: short stacking energy: -537.287 Base-Backbone interact. energy: -2.877 local terms energy: -517.470869 where: bonds (distance) C4'-P energy: -106.159 bonds (distance) P-C4' energy: -90.671 flat angles C4'-P-C4' energy: -118.084 flat angles P-C4'-P energy: -68.544 tors. eta vs tors. theta energy: -134.013 Dist. restrs. and SS energy: 2.551 (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: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1754.705568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.705568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.563179 (E_RNA) where: Base-Base interactions energy: -1273.994 where: short stacking energy: -517.768 Base-Backbone interact. energy: -0.326 local terms energy: -486.243695 where: bonds (distance) C4'-P energy: -95.146 bonds (distance) P-C4' energy: -87.658 flat angles C4'-P-C4' energy: -100.776 flat angles P-C4'-P energy: -76.712 tors. eta vs tors. theta energy: -125.951 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: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1671.403140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.403140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.670954 (E_RNA) where: Base-Base interactions energy: -1224.188 where: short stacking energy: -509.713 Base-Backbone interact. energy: 1.310 local terms energy: -453.793120 where: bonds (distance) C4'-P energy: -88.210 bonds (distance) P-C4' energy: -81.109 flat angles C4'-P-C4' energy: -106.277 flat angles P-C4'-P energy: -61.043 tors. eta vs tors. theta energy: -117.153 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1613.635451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.635451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.169379 (E_RNA) where: Base-Base interactions energy: -1147.548 where: short stacking energy: -498.116 Base-Backbone interact. energy: -1.073 local terms energy: -470.547904 where: bonds (distance) C4'-P energy: -80.739 bonds (distance) P-C4' energy: -84.029 flat angles C4'-P-C4' energy: -109.898 flat angles P-C4'-P energy: -59.857 tors. eta vs tors. theta energy: -136.025 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: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1432.355921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.355921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.619267 (E_RNA) where: Base-Base interactions energy: -1037.116 where: short stacking energy: -416.289 Base-Backbone interact. energy: -0.452 local terms energy: -410.051793 where: bonds (distance) C4'-P energy: -77.821 bonds (distance) P-C4' energy: -81.506 flat angles C4'-P-C4' energy: -101.449 flat angles P-C4'-P energy: -60.442 tors. eta vs tors. theta energy: -88.833 Dist. restrs. and SS energy: 15.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2237.185248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.185248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.814488 (E_RNA) where: Base-Base interactions energy: -1622.681 where: short stacking energy: -677.085 Base-Backbone interact. energy: -1.807 local terms energy: -614.326264 where: bonds (distance) C4'-P energy: -107.779 bonds (distance) P-C4' energy: -107.781 flat angles C4'-P-C4' energy: -139.983 flat angles P-C4'-P energy: -72.661 tors. eta vs tors. theta energy: -186.121 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2209.269008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.269008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.278149 (E_RNA) where: Base-Base interactions energy: -1597.574 where: short stacking energy: -660.473 Base-Backbone interact. energy: -1.588 local terms energy: -616.116262 where: bonds (distance) C4'-P energy: -105.561 bonds (distance) P-C4' energy: -103.470 flat angles C4'-P-C4' energy: -129.395 flat angles P-C4'-P energy: -95.953 tors. eta vs tors. theta energy: -181.738 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2158.280453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.280453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.984572 (E_RNA) where: Base-Base interactions energy: -1567.771 where: short stacking energy: -632.169 Base-Backbone interact. energy: -2.919 local terms energy: -592.294356 where: bonds (distance) C4'-P energy: -104.461 bonds (distance) P-C4' energy: -118.994 flat angles C4'-P-C4' energy: -125.248 flat angles P-C4'-P energy: -73.906 tors. eta vs tors. theta energy: -169.685 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: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2043.200277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.200277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.591650 (E_RNA) where: Base-Base interactions energy: -1475.394 where: short stacking energy: -618.845 Base-Backbone interact. energy: 2.119 local terms energy: -573.316905 where: bonds (distance) C4'-P energy: -97.718 bonds (distance) P-C4' energy: -95.661 flat angles C4'-P-C4' energy: -131.121 flat angles P-C4'-P energy: -76.607 tors. eta vs tors. theta energy: -172.210 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1920.163701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.163701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.757033 (E_RNA) where: Base-Base interactions energy: -1374.523 where: short stacking energy: -563.774 Base-Backbone interact. energy: -1.752 local terms energy: -550.482931 where: bonds (distance) C4'-P energy: -94.950 bonds (distance) P-C4' energy: -105.008 flat angles C4'-P-C4' energy: -117.388 flat angles P-C4'-P energy: -80.468 tors. eta vs tors. theta energy: -152.668 Dist. restrs. and SS energy: 6.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1839.362745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.362745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.019401 (E_RNA) where: Base-Base interactions energy: -1322.123 where: short stacking energy: -537.771 Base-Backbone interact. energy: -2.198 local terms energy: -518.699354 where: bonds (distance) C4'-P energy: -92.571 bonds (distance) P-C4' energy: -81.811 flat angles C4'-P-C4' energy: -121.937 flat angles P-C4'-P energy: -78.174 tors. eta vs tors. theta energy: -144.207 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1762.606642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.606642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.337082 (E_RNA) where: Base-Base interactions energy: -1261.166 where: short stacking energy: -549.979 Base-Backbone interact. energy: -0.365 local terms energy: -510.806222 where: bonds (distance) C4'-P energy: -97.901 bonds (distance) P-C4' energy: -96.170 flat angles C4'-P-C4' energy: -110.148 flat angles P-C4'-P energy: -64.751 tors. eta vs tors. theta energy: -141.837 Dist. restrs. and SS energy: 9.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1629.688107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.688107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.030172 (E_RNA) where: Base-Base interactions energy: -1138.142 where: short stacking energy: -486.800 Base-Backbone interact. energy: -1.935 local terms energy: -494.953184 where: bonds (distance) C4'-P energy: -95.000 bonds (distance) P-C4' energy: -92.340 flat angles C4'-P-C4' energy: -122.133 flat angles P-C4'-P energy: -60.430 tors. eta vs tors. theta energy: -125.051 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1607.588817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.588817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.274843 (E_RNA) where: Base-Base interactions energy: -1183.187 where: short stacking energy: -497.967 Base-Backbone interact. energy: 4.455 local terms energy: -440.543137 where: bonds (distance) C4'-P energy: -78.634 bonds (distance) P-C4' energy: -75.260 flat angles C4'-P-C4' energy: -96.172 flat angles P-C4'-P energy: -60.564 tors. eta vs tors. theta energy: -129.913 Dist. restrs. and SS energy: 11.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1421.763471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.763471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.378532 (E_RNA) where: Base-Base interactions energy: -1026.429 where: short stacking energy: -399.554 Base-Backbone interact. energy: -0.691 local terms energy: -407.259133 where: bonds (distance) C4'-P energy: -69.376 bonds (distance) P-C4' energy: -83.262 flat angles C4'-P-C4' energy: -90.260 flat angles P-C4'-P energy: -71.579 tors. eta vs tors. theta energy: -92.784 Dist. restrs. and SS energy: 12.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -2228.044377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.044377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.192322 (E_RNA) where: Base-Base interactions energy: -1593.786 where: short stacking energy: -656.082 Base-Backbone interact. energy: -1.149 local terms energy: -635.257492 where: bonds (distance) C4'-P energy: -112.257 bonds (distance) P-C4' energy: -116.741 flat angles C4'-P-C4' energy: -128.990 flat angles P-C4'-P energy: -96.554 tors. eta vs tors. theta energy: -180.716 Dist. restrs. and SS energy: 2.148 (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: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -2193.492492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.492492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.425484 (E_RNA) where: Base-Base interactions energy: -1578.433 where: short stacking energy: -651.483 Base-Backbone interact. energy: -1.911 local terms energy: -617.081785 where: bonds (distance) C4'-P energy: -94.077 bonds (distance) P-C4' energy: -115.114 flat angles C4'-P-C4' energy: -130.691 flat angles P-C4'-P energy: -96.613 tors. eta vs tors. theta energy: -180.586 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2152.253900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.253900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.686477 (E_RNA) where: Base-Base interactions energy: -1567.601 where: short stacking energy: -635.180 Base-Backbone interact. energy: -1.623 local terms energy: -590.461793 where: bonds (distance) C4'-P energy: -98.909 bonds (distance) P-C4' energy: -110.410 flat angles C4'-P-C4' energy: -125.462 flat angles P-C4'-P energy: -86.980 tors. eta vs tors. theta energy: -168.701 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2078.558982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.558982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.634199 (E_RNA) where: Base-Base interactions energy: -1505.681 where: short stacking energy: -630.549 Base-Backbone interact. energy: -0.859 local terms energy: -574.094132 where: bonds (distance) C4'-P energy: -100.761 bonds (distance) P-C4' energy: -108.744 flat angles C4'-P-C4' energy: -116.812 flat angles P-C4'-P energy: -71.145 tors. eta vs tors. theta energy: -176.632 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1894.689010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.689010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.217338 (E_RNA) where: Base-Base interactions energy: -1373.490 where: short stacking energy: -571.969 Base-Backbone interact. energy: 0.031 local terms energy: -525.758404 where: bonds (distance) C4'-P energy: -80.977 bonds (distance) P-C4' energy: -101.033 flat angles C4'-P-C4' energy: -109.614 flat angles P-C4'-P energy: -69.114 tors. eta vs tors. theta energy: -165.020 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: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1853.471253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.471253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.825842 (E_RNA) where: Base-Base interactions energy: -1353.094 where: short stacking energy: -561.185 Base-Backbone interact. energy: 0.138 local terms energy: -501.869238 where: bonds (distance) C4'-P energy: -73.948 bonds (distance) P-C4' energy: -88.943 flat angles C4'-P-C4' energy: -121.161 flat angles P-C4'-P energy: -71.675 tors. eta vs tors. theta energy: -146.142 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: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1740.671457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.671457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.069392 (E_RNA) where: Base-Base interactions energy: -1240.420 where: short stacking energy: -528.979 Base-Backbone interact. energy: -4.027 local terms energy: -502.622353 where: bonds (distance) C4'-P energy: -91.754 bonds (distance) P-C4' energy: -99.864 flat angles C4'-P-C4' energy: -104.520 flat angles P-C4'-P energy: -76.162 tors. eta vs tors. theta energy: -130.322 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1637.343351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.343351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.148741 (E_RNA) where: Base-Base interactions energy: -1173.251 where: short stacking energy: -497.143 Base-Backbone interact. energy: 0.010 local terms energy: -470.907592 where: bonds (distance) C4'-P energy: -77.178 bonds (distance) P-C4' energy: -108.444 flat angles C4'-P-C4' energy: -107.850 flat angles P-C4'-P energy: -49.805 tors. eta vs tors. theta energy: -127.631 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1653.628282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.628282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.973484 (E_RNA) where: Base-Base interactions energy: -1195.133 where: short stacking energy: -505.664 Base-Backbone interact. energy: -2.322 local terms energy: -470.518149 where: bonds (distance) C4'-P energy: -67.256 bonds (distance) P-C4' energy: -101.367 flat angles C4'-P-C4' energy: -105.564 flat angles P-C4'-P energy: -59.917 tors. eta vs tors. theta energy: -136.414 Dist. restrs. and SS energy: 14.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1449.929631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.929631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.540120 (E_RNA) where: Base-Base interactions energy: -1021.811 where: short stacking energy: -442.391 Base-Backbone interact. energy: -1.991 local terms energy: -434.738085 where: bonds (distance) C4'-P energy: -79.052 bonds (distance) P-C4' energy: -98.199 flat angles C4'-P-C4' energy: -92.119 flat angles P-C4'-P energy: -62.015 tors. eta vs tors. theta energy: -103.354 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: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -2249.387976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.387976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.915890 (E_RNA) where: Base-Base interactions energy: -1631.250 where: short stacking energy: -657.705 Base-Backbone interact. energy: -0.352 local terms energy: -618.313704 where: bonds (distance) C4'-P energy: -108.976 bonds (distance) P-C4' energy: -106.636 flat angles C4'-P-C4' energy: -131.332 flat angles P-C4'-P energy: -87.414 tors. eta vs tors. theta energy: -183.956 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: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -2184.860092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.860092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.538818 (E_RNA) where: Base-Base interactions energy: -1579.599 where: short stacking energy: -643.854 Base-Backbone interact. energy: -0.954 local terms energy: -608.985078 where: bonds (distance) C4'-P energy: -100.806 bonds (distance) P-C4' energy: -102.909 flat angles C4'-P-C4' energy: -133.345 flat angles P-C4'-P energy: -95.290 tors. eta vs tors. theta energy: -176.635 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: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2165.731483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.731483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.138404 (E_RNA) where: Base-Base interactions energy: -1575.096 where: short stacking energy: -639.126 Base-Backbone interact. energy: -2.211 local terms energy: -593.831061 where: bonds (distance) C4'-P energy: -107.958 bonds (distance) P-C4' energy: -110.470 flat angles C4'-P-C4' energy: -123.724 flat angles P-C4'-P energy: -85.867 tors. eta vs tors. theta energy: -165.812 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2065.361040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.361040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.472547 (E_RNA) where: Base-Base interactions energy: -1474.509 where: short stacking energy: -615.443 Base-Backbone interact. energy: -1.624 local terms energy: -592.339196 where: bonds (distance) C4'-P energy: -99.809 bonds (distance) P-C4' energy: -111.793 flat angles C4'-P-C4' energy: -125.223 flat angles P-C4'-P energy: -76.230 tors. eta vs tors. theta energy: -179.284 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: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1953.418258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.418258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.461249 (E_RNA) where: Base-Base interactions energy: -1392.189 where: short stacking energy: -569.312 Base-Backbone interact. energy: -2.198 local terms energy: -563.074566 where: bonds (distance) C4'-P energy: -104.800 bonds (distance) P-C4' energy: -112.739 flat angles C4'-P-C4' energy: -117.782 flat angles P-C4'-P energy: -78.828 tors. eta vs tors. theta energy: -148.925 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1863.200658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.200658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.196370 (E_RNA) where: Base-Base interactions energy: -1322.157 where: short stacking energy: -573.394 Base-Backbone interact. energy: -0.953 local terms energy: -543.086306 where: bonds (distance) C4'-P energy: -94.786 bonds (distance) P-C4' energy: -96.339 flat angles C4'-P-C4' energy: -115.175 flat angles P-C4'-P energy: -69.614 tors. eta vs tors. theta energy: -167.172 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: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1707.221115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.221115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.947053 (E_RNA) where: Base-Base interactions energy: -1213.720 where: short stacking energy: -510.614 Base-Backbone interact. energy: 0.413 local terms energy: -500.639689 where: bonds (distance) C4'-P energy: -105.991 bonds (distance) P-C4' energy: -78.232 flat angles C4'-P-C4' energy: -108.273 flat angles P-C4'-P energy: -79.607 tors. eta vs tors. theta energy: -128.536 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1683.594204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.594204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.140758 (E_RNA) where: Base-Base interactions energy: -1198.040 where: short stacking energy: -509.797 Base-Backbone interact. energy: -0.474 local terms energy: -496.626474 where: bonds (distance) C4'-P energy: -91.051 bonds (distance) P-C4' energy: -100.584 flat angles C4'-P-C4' energy: -104.207 flat angles P-C4'-P energy: -69.764 tors. eta vs tors. theta energy: -131.020 Dist. restrs. and SS energy: 11.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1574.033549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.033549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.982477 (E_RNA) where: Base-Base interactions energy: -1148.109 where: short stacking energy: -502.797 Base-Backbone interact. energy: 0.633 local terms energy: -432.505770 where: bonds (distance) C4'-P energy: -69.665 bonds (distance) P-C4' energy: -82.541 flat angles C4'-P-C4' energy: -102.961 flat angles P-C4'-P energy: -49.462 tors. eta vs tors. theta energy: -127.877 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1501.418893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.418893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.444074 (E_RNA) where: Base-Base interactions energy: -1070.828 where: short stacking energy: -436.649 Base-Backbone interact. energy: -0.875 local terms energy: -435.741198 where: bonds (distance) C4'-P energy: -80.143 bonds (distance) P-C4' energy: -82.390 flat angles C4'-P-C4' energy: -108.823 flat angles P-C4'-P energy: -59.914 tors. eta vs tors. theta energy: -104.471 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: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -2254.514548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.514548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.207876 (E_RNA) where: Base-Base interactions energy: -1615.041 where: short stacking energy: -657.993 Base-Backbone interact. energy: -4.507 local terms energy: -636.660201 where: bonds (distance) C4'-P energy: -116.770 bonds (distance) P-C4' energy: -109.259 flat angles C4'-P-C4' energy: -133.476 flat angles P-C4'-P energy: -94.410 tors. eta vs tors. theta energy: -182.745 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: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2174.626200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.626200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.269451 (E_RNA) where: Base-Base interactions energy: -1579.174 where: short stacking energy: -629.058 Base-Backbone interact. energy: 0.514 local terms energy: -602.609786 where: bonds (distance) C4'-P energy: -105.517 bonds (distance) P-C4' energy: -101.573 flat angles C4'-P-C4' energy: -129.356 flat angles P-C4'-P energy: -90.608 tors. eta vs tors. theta energy: -175.557 Dist. restrs. and SS energy: 6.643 (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: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2153.942178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.942178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.612444 (E_RNA) where: Base-Base interactions energy: -1570.416 where: short stacking energy: -619.817 Base-Backbone interact. energy: 0.021 local terms energy: -590.216953 where: bonds (distance) C4'-P energy: -99.488 bonds (distance) P-C4' energy: -107.284 flat angles C4'-P-C4' energy: -137.901 flat angles P-C4'-P energy: -92.729 tors. eta vs tors. theta energy: -152.815 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2081.324925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.324925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.715931 (E_RNA) where: Base-Base interactions energy: -1528.563 where: short stacking energy: -634.660 Base-Backbone interact. energy: -2.893 local terms energy: -551.259392 where: bonds (distance) C4'-P energy: -90.944 bonds (distance) P-C4' energy: -105.839 flat angles C4'-P-C4' energy: -113.194 flat angles P-C4'-P energy: -71.223 tors. eta vs tors. theta energy: -170.060 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1924.970537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.970537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.909476 (E_RNA) where: Base-Base interactions energy: -1384.937 where: short stacking energy: -579.575 Base-Backbone interact. energy: -3.211 local terms energy: -538.761383 where: bonds (distance) C4'-P energy: -108.241 bonds (distance) P-C4' energy: -105.915 flat angles C4'-P-C4' energy: -113.856 flat angles P-C4'-P energy: -63.943 tors. eta vs tors. theta energy: -146.806 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1899.257823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.257823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.885691 (E_RNA) where: Base-Base interactions energy: -1362.847 where: short stacking energy: -562.158 Base-Backbone interact. energy: -2.532 local terms energy: -539.506115 where: bonds (distance) C4'-P energy: -100.686 bonds (distance) P-C4' energy: -105.350 flat angles C4'-P-C4' energy: -103.381 flat angles P-C4'-P energy: -78.364 tors. eta vs tors. theta energy: -151.725 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1780.036144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.036144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.345563 (E_RNA) where: Base-Base interactions energy: -1279.199 where: short stacking energy: -544.800 Base-Backbone interact. energy: 1.195 local terms energy: -506.341165 where: bonds (distance) C4'-P energy: -89.105 bonds (distance) P-C4' energy: -99.033 flat angles C4'-P-C4' energy: -116.600 flat angles P-C4'-P energy: -66.470 tors. eta vs tors. theta energy: -135.133 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1683.577108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.577108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.261180 (E_RNA) where: Base-Base interactions energy: -1228.524 where: short stacking energy: -529.656 Base-Backbone interact. energy: -0.191 local terms energy: -469.546158 where: bonds (distance) C4'-P energy: -86.395 bonds (distance) P-C4' energy: -92.754 flat angles C4'-P-C4' energy: -97.357 flat angles P-C4'-P energy: -59.699 tors. eta vs tors. theta energy: -133.341 Dist. restrs. and SS energy: 14.684 (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: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1583.892286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.892286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.332251 (E_RNA) where: Base-Base interactions energy: -1122.465 where: short stacking energy: -465.461 Base-Backbone interact. energy: -0.175 local terms energy: -465.692391 where: bonds (distance) C4'-P energy: -80.489 bonds (distance) P-C4' energy: -93.402 flat angles C4'-P-C4' energy: -101.020 flat angles P-C4'-P energy: -68.174 tors. eta vs tors. theta energy: -122.608 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1428.292731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.292731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.981432 (E_RNA) where: Base-Base interactions energy: -1008.261 where: short stacking energy: -424.932 Base-Backbone interact. energy: -0.439 local terms energy: -438.280765 where: bonds (distance) C4'-P energy: -89.848 bonds (distance) P-C4' energy: -83.559 flat angles C4'-P-C4' energy: -99.985 flat angles P-C4'-P energy: -59.190 tors. eta vs tors. theta energy: -105.699 Dist. restrs. and SS energy: 18.689 (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: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -2216.589565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.589565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.118729 (E_RNA) where: Base-Base interactions energy: -1597.584 where: short stacking energy: -639.585 Base-Backbone interact. energy: -5.762 local terms energy: -616.772067 where: bonds (distance) C4'-P energy: -109.947 bonds (distance) P-C4' energy: -115.990 flat angles C4'-P-C4' energy: -120.841 flat angles P-C4'-P energy: -87.990 tors. eta vs tors. theta energy: -182.004 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2205.103112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.103112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.624472 (E_RNA) where: Base-Base interactions energy: -1597.720 where: short stacking energy: -614.043 Base-Backbone interact. energy: -0.996 local terms energy: -612.909380 where: bonds (distance) C4'-P energy: -102.625 bonds (distance) P-C4' energy: -107.304 flat angles C4'-P-C4' energy: -129.146 flat angles P-C4'-P energy: -98.641 tors. eta vs tors. theta energy: -175.193 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: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2159.573475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.573475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.037627 (E_RNA) where: Base-Base interactions energy: -1567.312 where: short stacking energy: -624.100 Base-Backbone interact. energy: -2.509 local terms energy: -596.216431 where: bonds (distance) C4'-P energy: -103.985 bonds (distance) P-C4' energy: -107.608 flat angles C4'-P-C4' energy: -135.613 flat angles P-C4'-P energy: -87.337 tors. eta vs tors. theta energy: -161.673 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2055.189791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.189791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.802417 (E_RNA) where: Base-Base interactions energy: -1478.040 where: short stacking energy: -620.107 Base-Backbone interact. energy: -3.816 local terms energy: -574.946447 where: bonds (distance) C4'-P energy: -97.309 bonds (distance) P-C4' energy: -98.174 flat angles C4'-P-C4' energy: -124.062 flat angles P-C4'-P energy: -89.013 tors. eta vs tors. theta energy: -166.388 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1959.622979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.622979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.659205 (E_RNA) where: Base-Base interactions energy: -1438.204 where: short stacking energy: -579.339 Base-Backbone interact. energy: -0.135 local terms energy: -523.320209 where: bonds (distance) C4'-P energy: -89.337 bonds (distance) P-C4' energy: -95.254 flat angles C4'-P-C4' energy: -115.087 flat angles P-C4'-P energy: -73.922 tors. eta vs tors. theta energy: -149.721 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1868.282194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.282194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.526462 (E_RNA) where: Base-Base interactions energy: -1352.875 where: short stacking energy: -548.589 Base-Backbone interact. energy: -1.619 local terms energy: -521.032374 where: bonds (distance) C4'-P energy: -86.672 bonds (distance) P-C4' energy: -101.049 flat angles C4'-P-C4' energy: -120.140 flat angles P-C4'-P energy: -77.310 tors. eta vs tors. theta energy: -135.862 Dist. restrs. and SS energy: 7.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1780.775083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.775083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.355784 (E_RNA) where: Base-Base interactions energy: -1288.514 where: short stacking energy: -543.235 Base-Backbone interact. energy: -2.646 local terms energy: -497.196275 where: bonds (distance) C4'-P energy: -95.476 bonds (distance) P-C4' energy: -89.545 flat angles C4'-P-C4' energy: -119.410 flat angles P-C4'-P energy: -58.051 tors. eta vs tors. theta energy: -134.714 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1654.899887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.899887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.151617 (E_RNA) where: Base-Base interactions energy: -1198.323 where: short stacking energy: -514.334 Base-Backbone interact. energy: 1.039 local terms energy: -468.867647 where: bonds (distance) C4'-P energy: -86.706 bonds (distance) P-C4' energy: -92.265 flat angles C4'-P-C4' energy: -99.342 flat angles P-C4'-P energy: -60.253 tors. eta vs tors. theta energy: -130.301 Dist. restrs. and SS energy: 11.252 (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: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1584.485760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.485760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.104574 (E_RNA) where: Base-Base interactions energy: -1128.132 where: short stacking energy: -505.700 Base-Backbone interact. energy: -0.313 local terms energy: -465.660254 where: bonds (distance) C4'-P energy: -75.111 bonds (distance) P-C4' energy: -81.295 flat angles C4'-P-C4' energy: -109.757 flat angles P-C4'-P energy: -75.500 tors. eta vs tors. theta energy: -123.997 Dist. restrs. and SS energy: 9.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1443.665303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.665303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.518522 (E_RNA) where: Base-Base interactions energy: -1026.423 where: short stacking energy: -417.624 Base-Backbone interact. energy: 4.378 local terms energy: -432.473080 where: bonds (distance) C4'-P energy: -79.227 bonds (distance) P-C4' energy: -100.595 flat angles C4'-P-C4' energy: -96.055 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -112.444 Dist. restrs. and SS energy: 10.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -2250.432345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.432345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.967500 (E_RNA) where: Base-Base interactions energy: -1628.521 where: short stacking energy: -645.054 Base-Backbone interact. energy: -1.201 local terms energy: -625.246222 where: bonds (distance) C4'-P energy: -116.661 bonds (distance) P-C4' energy: -115.079 flat angles C4'-P-C4' energy: -128.209 flat angles P-C4'-P energy: -91.663 tors. eta vs tors. theta energy: -173.633 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2190.907151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.907151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.286165 (E_RNA) where: Base-Base interactions energy: -1589.050 where: short stacking energy: -658.386 Base-Backbone interact. energy: 0.189 local terms energy: -603.425729 where: bonds (distance) C4'-P energy: -109.541 bonds (distance) P-C4' energy: -104.883 flat angles C4'-P-C4' energy: -119.944 flat angles P-C4'-P energy: -85.204 tors. eta vs tors. theta energy: -183.852 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2077.796284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.796284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.710630 (E_RNA) where: Base-Base interactions energy: -1495.613 where: short stacking energy: -633.142 Base-Backbone interact. energy: 1.696 local terms energy: -586.793740 where: bonds (distance) C4'-P energy: -96.875 bonds (distance) P-C4' energy: -112.127 flat angles C4'-P-C4' energy: -123.791 flat angles P-C4'-P energy: -79.526 tors. eta vs tors. theta energy: -174.474 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2097.075961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.075961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.153788 (E_RNA) where: Base-Base interactions energy: -1537.272 where: short stacking energy: -624.896 Base-Backbone interact. energy: -2.719 local terms energy: -564.162282 where: bonds (distance) C4'-P energy: -102.549 bonds (distance) P-C4' energy: -103.216 flat angles C4'-P-C4' energy: -110.061 flat angles P-C4'-P energy: -72.427 tors. eta vs tors. theta energy: -175.909 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: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -2010.916346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.916346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.814571 (E_RNA) where: Base-Base interactions energy: -1456.328 where: short stacking energy: -616.081 Base-Backbone interact. energy: -1.546 local terms energy: -554.940944 where: bonds (distance) C4'-P energy: -98.418 bonds (distance) P-C4' energy: -104.388 flat angles C4'-P-C4' energy: -116.657 flat angles P-C4'-P energy: -77.033 tors. eta vs tors. theta energy: -158.446 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1869.879328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.879328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.562925 (E_RNA) where: Base-Base interactions energy: -1356.232 where: short stacking energy: -551.435 Base-Backbone interact. energy: 3.663 local terms energy: -521.994450 where: bonds (distance) C4'-P energy: -99.378 bonds (distance) P-C4' energy: -94.208 flat angles C4'-P-C4' energy: -118.172 flat angles P-C4'-P energy: -65.212 tors. eta vs tors. theta energy: -145.024 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1764.618916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.618916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.310899 (E_RNA) where: Base-Base interactions energy: -1281.622 where: short stacking energy: -523.605 Base-Backbone interact. energy: -0.706 local terms energy: -488.983287 where: bonds (distance) C4'-P energy: -92.507 bonds (distance) P-C4' energy: -94.797 flat angles C4'-P-C4' energy: -107.323 flat angles P-C4'-P energy: -59.152 tors. eta vs tors. theta energy: -135.204 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: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1657.052350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.052350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.695434 (E_RNA) where: Base-Base interactions energy: -1201.810 where: short stacking energy: -507.118 Base-Backbone interact. energy: -1.894 local terms energy: -466.990535 where: bonds (distance) C4'-P energy: -89.395 bonds (distance) P-C4' energy: -88.861 flat angles C4'-P-C4' energy: -104.008 flat angles P-C4'-P energy: -64.545 tors. eta vs tors. theta energy: -120.181 Dist. restrs. and SS energy: 13.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1579.536818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.536818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.397436 (E_RNA) where: Base-Base interactions energy: -1145.438 where: short stacking energy: -465.887 Base-Backbone interact. energy: -1.699 local terms energy: -448.261269 where: bonds (distance) C4'-P energy: -85.805 bonds (distance) P-C4' energy: -83.468 flat angles C4'-P-C4' energy: -110.171 flat angles P-C4'-P energy: -55.279 tors. eta vs tors. theta energy: -113.537 Dist. restrs. and SS energy: 15.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1452.982366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.982366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.372916 (E_RNA) where: Base-Base interactions energy: -1034.031 where: short stacking energy: -427.069 Base-Backbone interact. energy: -1.838 local terms energy: -427.503700 where: bonds (distance) C4'-P energy: -84.510 bonds (distance) P-C4' energy: -92.498 flat angles C4'-P-C4' energy: -99.762 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -104.617 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: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2259.828413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.828413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.154860 (E_RNA) where: Base-Base interactions energy: -1627.893 where: short stacking energy: -671.438 Base-Backbone interact. energy: -3.856 local terms energy: -632.405701 where: bonds (distance) C4'-P energy: -113.958 bonds (distance) P-C4' energy: -121.043 flat angles C4'-P-C4' energy: -122.422 flat angles P-C4'-P energy: -87.498 tors. eta vs tors. theta energy: -187.485 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2208.331992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.331992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.196157 (E_RNA) where: Base-Base interactions energy: -1598.979 where: short stacking energy: -643.350 Base-Backbone interact. energy: -2.899 local terms energy: -608.318479 where: bonds (distance) C4'-P energy: -114.294 bonds (distance) P-C4' energy: -113.937 flat angles C4'-P-C4' energy: -119.737 flat angles P-C4'-P energy: -77.746 tors. eta vs tors. theta energy: -182.604 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2095.150426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.150426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.597752 (E_RNA) where: Base-Base interactions energy: -1522.712 where: short stacking energy: -626.771 Base-Backbone interact. energy: -2.593 local terms energy: -571.292882 where: bonds (distance) C4'-P energy: -101.010 bonds (distance) P-C4' energy: -107.531 flat angles C4'-P-C4' energy: -123.414 flat angles P-C4'-P energy: -74.883 tors. eta vs tors. theta energy: -164.455 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2119.467000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.467000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.475603 (E_RNA) where: Base-Base interactions energy: -1549.508 where: short stacking energy: -630.815 Base-Backbone interact. energy: -0.461 local terms energy: -575.506838 where: bonds (distance) C4'-P energy: -96.875 bonds (distance) P-C4' energy: -102.690 flat angles C4'-P-C4' energy: -128.302 flat angles P-C4'-P energy: -72.125 tors. eta vs tors. theta energy: -175.514 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1973.982943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.982943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.575744 (E_RNA) where: Base-Base interactions energy: -1453.460 where: short stacking energy: -599.936 Base-Backbone interact. energy: 0.015 local terms energy: -522.131244 where: bonds (distance) C4'-P energy: -83.403 bonds (distance) P-C4' energy: -104.861 flat angles C4'-P-C4' energy: -123.624 flat angles P-C4'-P energy: -63.253 tors. eta vs tors. theta energy: -146.991 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1829.149737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.149737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.142391 (E_RNA) where: Base-Base interactions energy: -1320.490 where: short stacking energy: -542.687 Base-Backbone interact. energy: -3.615 local terms energy: -513.037393 where: bonds (distance) C4'-P energy: -90.070 bonds (distance) P-C4' energy: -110.143 flat angles C4'-P-C4' energy: -109.603 flat angles P-C4'-P energy: -66.603 tors. eta vs tors. theta energy: -136.619 Dist. restrs. and SS energy: 7.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1754.758673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.758673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.607397 (E_RNA) where: Base-Base interactions energy: -1244.620 where: short stacking energy: -523.739 Base-Backbone interact. energy: -2.695 local terms energy: -513.292212 where: bonds (distance) C4'-P energy: -89.161 bonds (distance) P-C4' energy: -96.478 flat angles C4'-P-C4' energy: -115.405 flat angles P-C4'-P energy: -72.601 tors. eta vs tors. theta energy: -139.647 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1640.227419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.227419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.359847 (E_RNA) where: Base-Base interactions energy: -1194.549 where: short stacking energy: -490.282 Base-Backbone interact. energy: 4.054 local terms energy: -461.864547 where: bonds (distance) C4'-P energy: -91.733 bonds (distance) P-C4' energy: -87.984 flat angles C4'-P-C4' energy: -109.163 flat angles P-C4'-P energy: -56.439 tors. eta vs tors. theta energy: -116.546 Dist. restrs. and SS energy: 12.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1560.785831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.785831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.462110 (E_RNA) where: Base-Base interactions energy: -1096.695 where: short stacking energy: -475.282 Base-Backbone interact. energy: 0.886 local terms energy: -473.653354 where: bonds (distance) C4'-P energy: -87.662 bonds (distance) P-C4' energy: -102.812 flat angles C4'-P-C4' energy: -99.280 flat angles P-C4'-P energy: -75.118 tors. eta vs tors. theta energy: -108.781 Dist. restrs. and SS energy: 8.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1400.217971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.217971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.975718 (E_RNA) where: Base-Base interactions energy: -1002.287 where: short stacking energy: -403.311 Base-Backbone interact. energy: 2.851 local terms energy: -414.540325 where: bonds (distance) C4'-P energy: -75.098 bonds (distance) P-C4' energy: -94.937 flat angles C4'-P-C4' energy: -90.715 flat angles P-C4'-P energy: -59.368 tors. eta vs tors. theta energy: -94.422 Dist. restrs. and SS energy: 13.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2268.313827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.313827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.681156 (E_RNA) where: Base-Base interactions energy: -1626.725 where: short stacking energy: -653.396 Base-Backbone interact. energy: -1.974 local terms energy: -644.982156 where: bonds (distance) C4'-P energy: -114.882 bonds (distance) P-C4' energy: -118.402 flat angles C4'-P-C4' energy: -133.228 flat angles P-C4'-P energy: -95.299 tors. eta vs tors. theta energy: -183.171 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -2205.662168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.662168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.658453 (E_RNA) where: Base-Base interactions energy: -1602.401 where: short stacking energy: -640.124 Base-Backbone interact. energy: -2.276 local terms energy: -602.981114 where: bonds (distance) C4'-P energy: -105.557 bonds (distance) P-C4' energy: -104.590 flat angles C4'-P-C4' energy: -126.089 flat angles P-C4'-P energy: -87.481 tors. eta vs tors. theta energy: -179.263 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2133.382064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.382064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.186549 (E_RNA) where: Base-Base interactions energy: -1565.837 where: short stacking energy: -624.901 Base-Backbone interact. energy: -1.932 local terms energy: -573.417584 where: bonds (distance) C4'-P energy: -99.903 bonds (distance) P-C4' energy: -110.495 flat angles C4'-P-C4' energy: -124.555 flat angles P-C4'-P energy: -69.837 tors. eta vs tors. theta energy: -168.627 Dist. restrs. and SS energy: 7.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2100.015676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.015676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.869089 (E_RNA) where: Base-Base interactions energy: -1491.154 where: short stacking energy: -633.805 Base-Backbone interact. energy: -3.108 local terms energy: -608.606565 where: bonds (distance) C4'-P energy: -111.793 bonds (distance) P-C4' energy: -115.536 flat angles C4'-P-C4' energy: -123.691 flat angles P-C4'-P energy: -93.190 tors. eta vs tors. theta energy: -164.397 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1943.555473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.555473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.005080 (E_RNA) where: Base-Base interactions energy: -1377.145 where: short stacking energy: -569.097 Base-Backbone interact. energy: -3.101 local terms energy: -565.759259 where: bonds (distance) C4'-P energy: -116.008 bonds (distance) P-C4' energy: -107.208 flat angles C4'-P-C4' energy: -121.252 flat angles P-C4'-P energy: -75.824 tors. eta vs tors. theta energy: -145.468 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: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1896.758568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.758568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.986696 (E_RNA) where: Base-Base interactions energy: -1360.347 where: short stacking energy: -584.013 Base-Backbone interact. energy: -3.266 local terms energy: -536.374122 where: bonds (distance) C4'-P energy: -89.960 bonds (distance) P-C4' energy: -96.668 flat angles C4'-P-C4' energy: -119.915 flat angles P-C4'-P energy: -74.853 tors. eta vs tors. theta energy: -154.978 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1758.910339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.910339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.459119 (E_RNA) where: Base-Base interactions energy: -1253.427 where: short stacking energy: -536.529 Base-Backbone interact. energy: -2.676 local terms energy: -507.356664 where: bonds (distance) C4'-P energy: -82.846 bonds (distance) P-C4' energy: -92.526 flat angles C4'-P-C4' energy: -119.621 flat angles P-C4'-P energy: -71.301 tors. eta vs tors. theta energy: -141.062 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1660.982644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.982644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.580026 (E_RNA) where: Base-Base interactions energy: -1199.353 where: short stacking energy: -512.690 Base-Backbone interact. energy: 0.556 local terms energy: -473.783134 where: bonds (distance) C4'-P energy: -99.846 bonds (distance) P-C4' energy: -97.234 flat angles C4'-P-C4' energy: -97.594 flat angles P-C4'-P energy: -60.236 tors. eta vs tors. theta energy: -118.873 Dist. restrs. and SS energy: 11.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1597.928024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.928024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.273002 (E_RNA) where: Base-Base interactions energy: -1136.229 where: short stacking energy: -492.225 Base-Backbone interact. energy: -3.102 local terms energy: -467.942470 where: bonds (distance) C4'-P energy: -75.738 bonds (distance) P-C4' energy: -99.278 flat angles C4'-P-C4' energy: -116.057 flat angles P-C4'-P energy: -50.680 tors. eta vs tors. theta energy: -126.189 Dist. restrs. and SS energy: 9.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1485.133114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.133114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.230826 (E_RNA) where: Base-Base interactions energy: -1078.955 where: short stacking energy: -432.718 Base-Backbone interact. energy: -1.655 local terms energy: -421.620067 where: bonds (distance) C4'-P energy: -91.057 bonds (distance) P-C4' energy: -71.219 flat angles C4'-P-C4' energy: -105.903 flat angles P-C4'-P energy: -43.203 tors. eta vs tors. theta energy: -110.238 Dist. restrs. and SS energy: 17.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2257.377102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.377102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.812073 (E_RNA) where: Base-Base interactions energy: -1631.823 where: short stacking energy: -673.005 Base-Backbone interact. energy: -0.315 local terms energy: -631.674620 where: bonds (distance) C4'-P energy: -92.540 bonds (distance) P-C4' energy: -115.657 flat angles C4'-P-C4' energy: -135.306 flat angles P-C4'-P energy: -97.227 tors. eta vs tors. theta energy: -190.944 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2195.868432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.868432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.757805 (E_RNA) where: Base-Base interactions energy: -1589.695 where: short stacking energy: -652.363 Base-Backbone interact. energy: -2.618 local terms energy: -606.444927 where: bonds (distance) C4'-P energy: -105.237 bonds (distance) P-C4' energy: -99.517 flat angles C4'-P-C4' energy: -124.261 flat angles P-C4'-P energy: -94.704 tors. eta vs tors. theta energy: -182.726 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: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2146.004226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.004226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.801073 (E_RNA) where: Base-Base interactions energy: -1569.435 where: short stacking energy: -637.277 Base-Backbone interact. energy: -0.758 local terms energy: -585.607578 where: bonds (distance) C4'-P energy: -105.869 bonds (distance) P-C4' energy: -98.849 flat angles C4'-P-C4' energy: -131.020 flat angles P-C4'-P energy: -75.579 tors. eta vs tors. theta energy: -174.291 Dist. restrs. and SS energy: 9.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2067.358496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.358496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.629713 (E_RNA) where: Base-Base interactions energy: -1499.523 where: short stacking energy: -640.116 Base-Backbone interact. energy: -2.666 local terms energy: -569.440709 where: bonds (distance) C4'-P energy: -96.405 bonds (distance) P-C4' energy: -107.664 flat angles C4'-P-C4' energy: -119.549 flat angles P-C4'-P energy: -73.134 tors. eta vs tors. theta energy: -172.690 Dist. restrs. and SS energy: 4.271 (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: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1967.451747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.451747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.584578 (E_RNA) where: Base-Base interactions energy: -1401.980 where: short stacking energy: -584.867 Base-Backbone interact. energy: -0.060 local terms energy: -567.543800 where: bonds (distance) C4'-P energy: -82.204 bonds (distance) P-C4' energy: -113.819 flat angles C4'-P-C4' energy: -124.358 flat angles P-C4'-P energy: -90.670 tors. eta vs tors. theta energy: -156.494 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: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1830.633847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.633847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.764970 (E_RNA) where: Base-Base interactions energy: -1326.522 where: short stacking energy: -544.056 Base-Backbone interact. energy: -0.307 local terms energy: -508.936091 where: bonds (distance) C4'-P energy: -92.186 bonds (distance) P-C4' energy: -105.999 flat angles C4'-P-C4' energy: -102.797 flat angles P-C4'-P energy: -71.224 tors. eta vs tors. theta energy: -136.730 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1773.117934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.117934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.552121 (E_RNA) where: Base-Base interactions energy: -1277.000 where: short stacking energy: -561.193 Base-Backbone interact. energy: -0.905 local terms energy: -500.647460 where: bonds (distance) C4'-P energy: -84.130 bonds (distance) P-C4' energy: -83.300 flat angles C4'-P-C4' energy: -112.698 flat angles P-C4'-P energy: -71.263 tors. eta vs tors. theta energy: -149.256 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1690.968376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.968376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.817457 (E_RNA) where: Base-Base interactions energy: -1219.783 where: short stacking energy: -504.632 Base-Backbone interact. energy: 3.529 local terms energy: -485.563546 where: bonds (distance) C4'-P energy: -79.714 bonds (distance) P-C4' energy: -82.630 flat angles C4'-P-C4' energy: -123.044 flat angles P-C4'-P energy: -71.123 tors. eta vs tors. theta energy: -129.052 Dist. restrs. and SS energy: 10.849 (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: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1584.078566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.078566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.319031 (E_RNA) where: Base-Base interactions energy: -1132.810 where: short stacking energy: -477.207 Base-Backbone interact. energy: 2.454 local terms energy: -462.962751 where: bonds (distance) C4'-P energy: -70.188 bonds (distance) P-C4' energy: -109.439 flat angles C4'-P-C4' energy: -114.310 flat angles P-C4'-P energy: -48.391 tors. eta vs tors. theta energy: -120.636 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1496.346715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.346715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.999359 (E_RNA) where: Base-Base interactions energy: -1071.491 where: short stacking energy: -472.424 Base-Backbone interact. energy: -0.455 local terms energy: -435.053091 where: bonds (distance) C4'-P energy: -74.634 bonds (distance) P-C4' energy: -87.590 flat angles C4'-P-C4' energy: -94.064 flat angles P-C4'-P energy: -59.612 tors. eta vs tors. theta energy: -119.153 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: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2268.311457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.311457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.978999 (E_RNA) where: Base-Base interactions energy: -1625.927 where: short stacking energy: -676.111 Base-Backbone interact. energy: -1.663 local terms energy: -646.389466 where: bonds (distance) C4'-P energy: -116.021 bonds (distance) P-C4' energy: -103.557 flat angles C4'-P-C4' energy: -142.014 flat angles P-C4'-P energy: -95.623 tors. eta vs tors. theta energy: -189.174 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: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2193.365351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.365351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.323469 (E_RNA) where: Base-Base interactions energy: -1569.298 where: short stacking energy: -649.916 Base-Backbone interact. energy: -1.690 local terms energy: -624.335857 where: bonds (distance) C4'-P energy: -102.079 bonds (distance) P-C4' energy: -114.058 flat angles C4'-P-C4' energy: -134.255 flat angles P-C4'-P energy: -87.221 tors. eta vs tors. theta energy: -186.723 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2137.033515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.033515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.968768 (E_RNA) where: Base-Base interactions energy: -1559.063 where: short stacking energy: -648.373 Base-Backbone interact. energy: -3.932 local terms energy: -579.974004 where: bonds (distance) C4'-P energy: -106.613 bonds (distance) P-C4' energy: -94.148 flat angles C4'-P-C4' energy: -129.515 flat angles P-C4'-P energy: -80.467 tors. eta vs tors. theta energy: -169.230 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2062.996039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.996039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.459524 (E_RNA) where: Base-Base interactions energy: -1482.715 where: short stacking energy: -618.691 Base-Backbone interact. energy: 0.254 local terms energy: -582.997985 where: bonds (distance) C4'-P energy: -101.624 bonds (distance) P-C4' energy: -96.665 flat angles C4'-P-C4' energy: -128.568 flat angles P-C4'-P energy: -78.083 tors. eta vs tors. theta energy: -178.059 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: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1967.956664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.956664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.395268 (E_RNA) where: Base-Base interactions energy: -1428.484 where: short stacking energy: -578.637 Base-Backbone interact. energy: -2.569 local terms energy: -539.342842 where: bonds (distance) C4'-P energy: -107.104 bonds (distance) P-C4' energy: -91.413 flat angles C4'-P-C4' energy: -109.272 flat angles P-C4'-P energy: -78.515 tors. eta vs tors. theta energy: -153.040 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: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1839.861365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.861365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.028177 (E_RNA) where: Base-Base interactions energy: -1311.033 where: short stacking energy: -536.435 Base-Backbone interact. energy: -0.804 local terms energy: -531.190894 where: bonds (distance) C4'-P energy: -93.506 bonds (distance) P-C4' energy: -110.308 flat angles C4'-P-C4' energy: -111.870 flat angles P-C4'-P energy: -79.079 tors. eta vs tors. theta energy: -136.428 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: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1731.377796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.377796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.766625 (E_RNA) where: Base-Base interactions energy: -1245.923 where: short stacking energy: -508.135 Base-Backbone interact. energy: -1.707 local terms energy: -491.135822 where: bonds (distance) C4'-P energy: -94.325 bonds (distance) P-C4' energy: -85.014 flat angles C4'-P-C4' energy: -95.085 flat angles P-C4'-P energy: -77.503 tors. eta vs tors. theta energy: -139.208 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1682.755531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.755531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.313709 (E_RNA) where: Base-Base interactions energy: -1221.678 where: short stacking energy: -500.891 Base-Backbone interact. energy: 0.566 local terms energy: -466.201294 where: bonds (distance) C4'-P energy: -89.225 bonds (distance) P-C4' energy: -100.446 flat angles C4'-P-C4' energy: -106.778 flat angles P-C4'-P energy: -55.061 tors. eta vs tors. theta energy: -114.691 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1607.066013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.066013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.712611 (E_RNA) where: Base-Base interactions energy: -1139.660 where: short stacking energy: -465.978 Base-Backbone interact. energy: 2.805 local terms energy: -473.857401 where: bonds (distance) C4'-P energy: -94.224 bonds (distance) P-C4' energy: -89.701 flat angles C4'-P-C4' energy: -117.290 flat angles P-C4'-P energy: -54.031 tors. eta vs tors. theta energy: -118.612 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1547.219097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.219097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.204541 (E_RNA) where: Base-Base interactions energy: -1125.104 where: short stacking energy: -455.927 Base-Backbone interact. energy: -2.675 local terms energy: -429.425714 where: bonds (distance) C4'-P energy: -62.153 bonds (distance) P-C4' energy: -92.019 flat angles C4'-P-C4' energy: -101.829 flat angles P-C4'-P energy: -63.499 tors. eta vs tors. theta energy: -109.926 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: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2256.292355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.292355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.897900 (E_RNA) where: Base-Base interactions energy: -1634.112 where: short stacking energy: -672.122 Base-Backbone interact. energy: -0.730 local terms energy: -627.056358 where: bonds (distance) C4'-P energy: -116.071 bonds (distance) P-C4' energy: -104.979 flat angles C4'-P-C4' energy: -134.191 flat angles P-C4'-P energy: -93.847 tors. eta vs tors. theta energy: -177.968 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -2197.403785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.403785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.066877 (E_RNA) where: Base-Base interactions energy: -1588.697 where: short stacking energy: -645.936 Base-Backbone interact. energy: -2.061 local terms energy: -608.309119 where: bonds (distance) C4'-P energy: -102.509 bonds (distance) P-C4' energy: -110.012 flat angles C4'-P-C4' energy: -129.911 flat angles P-C4'-P energy: -79.468 tors. eta vs tors. theta energy: -186.410 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2166.660675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.660675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.359989 (E_RNA) where: Base-Base interactions energy: -1584.903 where: short stacking energy: -658.827 Base-Backbone interact. energy: 2.992 local terms energy: -591.448656 where: bonds (distance) C4'-P energy: -93.517 bonds (distance) P-C4' energy: -104.877 flat angles C4'-P-C4' energy: -126.623 flat angles P-C4'-P energy: -89.379 tors. eta vs tors. theta energy: -177.053 Dist. restrs. and SS energy: 6.699 (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: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2046.831960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.831960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.531963 (E_RNA) where: Base-Base interactions energy: -1495.251 where: short stacking energy: -606.703 Base-Backbone interact. energy: -2.402 local terms energy: -552.879542 where: bonds (distance) C4'-P energy: -93.555 bonds (distance) P-C4' energy: -110.488 flat angles C4'-P-C4' energy: -112.693 flat angles P-C4'-P energy: -72.791 tors. eta vs tors. theta energy: -163.353 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1999.445447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.445447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.807402 (E_RNA) where: Base-Base interactions energy: -1420.438 where: short stacking energy: -590.204 Base-Backbone interact. energy: -0.436 local terms energy: -580.933480 where: bonds (distance) C4'-P energy: -106.895 bonds (distance) P-C4' energy: -97.420 flat angles C4'-P-C4' energy: -126.873 flat angles P-C4'-P energy: -90.769 tors. eta vs tors. theta energy: -158.977 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1845.297253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.297253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.900192 (E_RNA) where: Base-Base interactions energy: -1324.327 where: short stacking energy: -527.843 Base-Backbone interact. energy: -3.524 local terms energy: -523.048334 where: bonds (distance) C4'-P energy: -90.016 bonds (distance) P-C4' energy: -85.927 flat angles C4'-P-C4' energy: -121.447 flat angles P-C4'-P energy: -88.501 tors. eta vs tors. theta energy: -137.158 Dist. restrs. and SS energy: 5.603 (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: 453 Temperature: 1.200000 Total energy: -1760.913997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.913997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.492245 (E_RNA) where: Base-Base interactions energy: -1232.953 where: short stacking energy: -536.919 Base-Backbone interact. energy: -2.563 local terms energy: -531.976087 where: bonds (distance) C4'-P energy: -94.050 bonds (distance) P-C4' energy: -97.894 flat angles C4'-P-C4' energy: -119.072 flat angles P-C4'-P energy: -69.509 tors. eta vs tors. theta energy: -151.452 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1709.227203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.227203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.784803 (E_RNA) where: Base-Base interactions energy: -1206.699 where: short stacking energy: -508.043 Base-Backbone interact. energy: -1.953 local terms energy: -506.132429 where: bonds (distance) C4'-P energy: -97.306 bonds (distance) P-C4' energy: -115.114 flat angles C4'-P-C4' energy: -106.790 flat angles P-C4'-P energy: -59.632 tors. eta vs tors. theta energy: -127.291 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1609.958249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.958249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.130857 (E_RNA) where: Base-Base interactions energy: -1143.641 where: short stacking energy: -474.227 Base-Backbone interact. energy: 0.620 local terms energy: -474.109423 where: bonds (distance) C4'-P energy: -96.095 bonds (distance) P-C4' energy: -97.804 flat angles C4'-P-C4' energy: -101.197 flat angles P-C4'-P energy: -61.805 tors. eta vs tors. theta energy: -117.208 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1516.534682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.534682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.057680 (E_RNA) where: Base-Base interactions energy: -1107.085 where: short stacking energy: -458.813 Base-Backbone interact. energy: -0.423 local terms energy: -421.549618 where: bonds (distance) C4'-P energy: -67.663 bonds (distance) P-C4' energy: -97.151 flat angles C4'-P-C4' energy: -95.614 flat angles P-C4'-P energy: -67.179 tors. eta vs tors. theta energy: -93.943 Dist. restrs. and SS energy: 12.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2239.823602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.823602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.235796 (E_RNA) where: Base-Base interactions energy: -1630.877 where: short stacking energy: -665.391 Base-Backbone interact. energy: -1.807 local terms energy: -611.551792 where: bonds (distance) C4'-P energy: -108.032 bonds (distance) P-C4' energy: -122.126 flat angles C4'-P-C4' energy: -113.620 flat angles P-C4'-P energy: -93.866 tors. eta vs tors. theta energy: -173.908 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -2203.981955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.981955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.624831 (E_RNA) where: Base-Base interactions energy: -1601.257 where: short stacking energy: -648.357 Base-Backbone interact. energy: -4.328 local terms energy: -600.039201 where: bonds (distance) C4'-P energy: -97.884 bonds (distance) P-C4' energy: -111.808 flat angles C4'-P-C4' energy: -120.666 flat angles P-C4'-P energy: -86.100 tors. eta vs tors. theta energy: -183.582 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2131.680534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.680534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.109617 (E_RNA) where: Base-Base interactions energy: -1547.625 where: short stacking energy: -630.595 Base-Backbone interact. energy: -0.269 local terms energy: -589.215471 where: bonds (distance) C4'-P energy: -100.954 bonds (distance) P-C4' energy: -100.077 flat angles C4'-P-C4' energy: -133.589 flat angles P-C4'-P energy: -79.243 tors. eta vs tors. theta energy: -175.353 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2031.276027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.276027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.008713 (E_RNA) where: Base-Base interactions energy: -1468.987 where: short stacking energy: -595.106 Base-Backbone interact. energy: -2.024 local terms energy: -564.998458 where: bonds (distance) C4'-P energy: -93.262 bonds (distance) P-C4' energy: -124.492 flat angles C4'-P-C4' energy: -111.985 flat angles P-C4'-P energy: -75.420 tors. eta vs tors. theta energy: -159.839 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -2009.108301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.108301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.325611 (E_RNA) where: Base-Base interactions energy: -1473.238 where: short stacking energy: -598.486 Base-Backbone interact. energy: -2.767 local terms energy: -535.320640 where: bonds (distance) C4'-P energy: -95.522 bonds (distance) P-C4' energy: -88.071 flat angles C4'-P-C4' energy: -111.196 flat angles P-C4'-P energy: -77.615 tors. eta vs tors. theta energy: -162.916 Dist. restrs. and SS energy: 2.217 (S_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: 454 Temperature: 1.150000 Total energy: -1848.067014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.067014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.475320 (E_RNA) where: Base-Base interactions energy: -1350.260 where: short stacking energy: -560.584 Base-Backbone interact. energy: -1.220 local terms energy: -502.995956 where: bonds (distance) C4'-P energy: -88.941 bonds (distance) P-C4' energy: -104.450 flat angles C4'-P-C4' energy: -101.023 flat angles P-C4'-P energy: -65.343 tors. eta vs tors. theta energy: -143.240 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1724.527966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.527966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.482054 (E_RNA) where: Base-Base interactions energy: -1229.305 where: short stacking energy: -512.668 Base-Backbone interact. energy: -2.202 local terms energy: -504.975093 where: bonds (distance) C4'-P energy: -105.496 bonds (distance) P-C4' energy: -108.603 flat angles C4'-P-C4' energy: -98.620 flat angles P-C4'-P energy: -60.416 tors. eta vs tors. theta energy: -131.841 Dist. restrs. and SS energy: 11.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1712.022011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.022011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.547718 (E_RNA) where: Base-Base interactions energy: -1226.626 where: short stacking energy: -513.164 Base-Backbone interact. energy: -1.177 local terms energy: -488.744806 where: bonds (distance) C4'-P energy: -91.248 bonds (distance) P-C4' energy: -88.768 flat angles C4'-P-C4' energy: -109.995 flat angles P-C4'-P energy: -70.095 tors. eta vs tors. theta energy: -128.639 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: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1574.741856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.741856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.755687 (E_RNA) where: Base-Base interactions energy: -1115.397 where: short stacking energy: -466.661 Base-Backbone interact. energy: 0.896 local terms energy: -466.255251 where: bonds (distance) C4'-P energy: -90.953 bonds (distance) P-C4' energy: -93.831 flat angles C4'-P-C4' energy: -107.145 flat angles P-C4'-P energy: -61.314 tors. eta vs tors. theta energy: -113.013 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: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1493.505024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.505024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.419182 (E_RNA) where: Base-Base interactions energy: -1107.851 where: short stacking energy: -424.784 Base-Backbone interact. energy: 0.591 local terms energy: -398.158602 where: bonds (distance) C4'-P energy: -87.315 bonds (distance) P-C4' energy: -76.703 flat angles C4'-P-C4' energy: -83.482 flat angles P-C4'-P energy: -60.636 tors. eta vs tors. theta energy: -90.023 Dist. restrs. and SS energy: 11.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2263.775124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.775124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.992892 (E_RNA) where: Base-Base interactions energy: -1647.630 where: short stacking energy: -662.936 Base-Backbone interact. energy: -3.234 local terms energy: -617.128921 where: bonds (distance) C4'-P energy: -110.042 bonds (distance) P-C4' energy: -112.778 flat angles C4'-P-C4' energy: -127.644 flat angles P-C4'-P energy: -88.844 tors. eta vs tors. theta energy: -177.821 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -2206.283242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.283242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.512335 (E_RNA) where: Base-Base interactions energy: -1607.529 where: short stacking energy: -633.711 Base-Backbone interact. energy: -3.475 local terms energy: -596.508486 where: bonds (distance) C4'-P energy: -102.212 bonds (distance) P-C4' energy: -120.976 flat angles C4'-P-C4' energy: -122.503 flat angles P-C4'-P energy: -76.427 tors. eta vs tors. theta energy: -174.390 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: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2158.751692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.751692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.265196 (E_RNA) where: Base-Base interactions energy: -1578.031 where: short stacking energy: -650.181 Base-Backbone interact. energy: 6.610 local terms energy: -593.844705 where: bonds (distance) C4'-P energy: -108.095 bonds (distance) P-C4' energy: -97.718 flat angles C4'-P-C4' energy: -127.433 flat angles P-C4'-P energy: -89.798 tors. eta vs tors. theta energy: -170.800 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: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1975.323481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.323481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.356376 (E_RNA) where: Base-Base interactions energy: -1414.332 where: short stacking energy: -590.619 Base-Backbone interact. energy: -2.286 local terms energy: -559.738525 where: bonds (distance) C4'-P energy: -97.362 bonds (distance) P-C4' energy: -103.653 flat angles C4'-P-C4' energy: -126.437 flat angles P-C4'-P energy: -83.620 tors. eta vs tors. theta energy: -148.667 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1978.319238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.319238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.609141 (E_RNA) where: Base-Base interactions energy: -1428.208 where: short stacking energy: -590.989 Base-Backbone interact. energy: -0.737 local terms energy: -552.664269 where: bonds (distance) C4'-P energy: -94.257 bonds (distance) P-C4' energy: -109.598 flat angles C4'-P-C4' energy: -102.192 flat angles P-C4'-P energy: -82.826 tors. eta vs tors. theta energy: -163.792 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1856.500077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.500077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.971910 (E_RNA) where: Base-Base interactions energy: -1327.270 where: short stacking energy: -549.529 Base-Backbone interact. energy: 0.924 local terms energy: -535.626268 where: bonds (distance) C4'-P energy: -105.914 bonds (distance) P-C4' energy: -106.014 flat angles C4'-P-C4' energy: -107.706 flat angles P-C4'-P energy: -76.844 tors. eta vs tors. theta energy: -139.148 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1708.057012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.057012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.335937 (E_RNA) where: Base-Base interactions energy: -1196.080 where: short stacking energy: -499.720 Base-Backbone interact. energy: -2.972 local terms energy: -513.284243 where: bonds (distance) C4'-P energy: -100.691 bonds (distance) P-C4' energy: -88.449 flat angles C4'-P-C4' energy: -113.354 flat angles P-C4'-P energy: -73.895 tors. eta vs tors. theta energy: -136.895 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1697.729782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.729782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.885875 (E_RNA) where: Base-Base interactions energy: -1271.889 where: short stacking energy: -515.351 Base-Backbone interact. energy: 0.450 local terms energy: -429.446926 where: bonds (distance) C4'-P energy: -85.733 bonds (distance) P-C4' energy: -95.907 flat angles C4'-P-C4' energy: -92.212 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -111.246 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1539.744914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.744914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.779444 (E_RNA) where: Base-Base interactions energy: -1114.297 where: short stacking energy: -453.778 Base-Backbone interact. energy: 1.454 local terms energy: -431.936163 where: bonds (distance) C4'-P energy: -66.465 bonds (distance) P-C4' energy: -100.500 flat angles C4'-P-C4' energy: -104.245 flat angles P-C4'-P energy: -56.352 tors. eta vs tors. theta energy: -104.374 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: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1480.027434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.027434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.132125 (E_RNA) where: Base-Base interactions energy: -1090.494 where: short stacking energy: -408.926 Base-Backbone interact. energy: 1.602 local terms energy: -404.239990 where: bonds (distance) C4'-P energy: -78.115 bonds (distance) P-C4' energy: -95.133 flat angles C4'-P-C4' energy: -84.122 flat angles P-C4'-P energy: -52.950 tors. eta vs tors. theta energy: -93.919 Dist. restrs. and SS energy: 13.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2236.864801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.864801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.518714 (E_RNA) where: Base-Base interactions energy: -1599.532 where: short stacking energy: -641.754 Base-Backbone interact. energy: -2.098 local terms energy: -639.888682 where: bonds (distance) C4'-P energy: -103.371 bonds (distance) P-C4' energy: -125.318 flat angles C4'-P-C4' energy: -132.179 flat angles P-C4'-P energy: -95.489 tors. eta vs tors. theta energy: -183.533 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -2179.835730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.835730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.418270 (E_RNA) where: Base-Base interactions energy: -1596.530 where: short stacking energy: -648.019 Base-Backbone interact. energy: -1.768 local terms energy: -583.120408 where: bonds (distance) C4'-P energy: -100.922 bonds (distance) P-C4' energy: -110.664 flat angles C4'-P-C4' energy: -127.068 flat angles P-C4'-P energy: -76.061 tors. eta vs tors. theta energy: -168.405 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2141.496082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.496082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.349514 (E_RNA) where: Base-Base interactions energy: -1554.026 where: short stacking energy: -655.503 Base-Backbone interact. energy: -4.427 local terms energy: -588.897397 where: bonds (distance) C4'-P energy: -83.178 bonds (distance) P-C4' energy: -122.300 flat angles C4'-P-C4' energy: -125.832 flat angles P-C4'-P energy: -83.195 tors. eta vs tors. theta energy: -174.392 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2013.567015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.567015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.322071 (E_RNA) where: Base-Base interactions energy: -1473.926 where: short stacking energy: -588.131 Base-Backbone interact. energy: -3.163 local terms energy: -538.233774 where: bonds (distance) C4'-P energy: -93.197 bonds (distance) P-C4' energy: -110.926 flat angles C4'-P-C4' energy: -125.357 flat angles P-C4'-P energy: -63.034 tors. eta vs tors. theta energy: -145.720 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: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1987.341106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.341106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.746666 (E_RNA) where: Base-Base interactions energy: -1437.794 where: short stacking energy: -605.795 Base-Backbone interact. energy: -0.721 local terms energy: -550.230881 where: bonds (distance) C4'-P energy: -92.957 bonds (distance) P-C4' energy: -107.842 flat angles C4'-P-C4' energy: -112.882 flat angles P-C4'-P energy: -70.479 tors. eta vs tors. theta energy: -166.071 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1864.047889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.047889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.496440 (E_RNA) where: Base-Base interactions energy: -1348.670 where: short stacking energy: -539.738 Base-Backbone interact. energy: -0.972 local terms energy: -518.854131 where: bonds (distance) C4'-P energy: -103.463 bonds (distance) P-C4' energy: -93.477 flat angles C4'-P-C4' energy: -105.103 flat angles P-C4'-P energy: -71.517 tors. eta vs tors. theta energy: -145.294 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1750.867537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.867537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.250634 (E_RNA) where: Base-Base interactions energy: -1242.820 where: short stacking energy: -490.142 Base-Backbone interact. energy: 0.842 local terms energy: -512.272992 where: bonds (distance) C4'-P energy: -97.646 bonds (distance) P-C4' energy: -107.608 flat angles C4'-P-C4' energy: -108.934 flat angles P-C4'-P energy: -82.965 tors. eta vs tors. theta energy: -115.119 Dist. restrs. and SS energy: 3.383 (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: 456 Temperature: 1.250000 Total energy: -1687.078520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.078520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.199150 (E_RNA) where: Base-Base interactions energy: -1223.590 where: short stacking energy: -518.715 Base-Backbone interact. energy: -1.590 local terms energy: -476.018678 where: bonds (distance) C4'-P energy: -80.507 bonds (distance) P-C4' energy: -88.360 flat angles C4'-P-C4' energy: -111.618 flat angles P-C4'-P energy: -72.014 tors. eta vs tors. theta energy: -123.520 Dist. restrs. and SS energy: 14.121 (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: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1531.478059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.478059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.261535 (E_RNA) where: Base-Base interactions energy: -1123.108 where: short stacking energy: -478.694 Base-Backbone interact. energy: -2.315 local terms energy: -416.838168 where: bonds (distance) C4'-P energy: -77.361 bonds (distance) P-C4' energy: -70.793 flat angles C4'-P-C4' energy: -102.584 flat angles P-C4'-P energy: -59.422 tors. eta vs tors. theta energy: -106.677 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: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1420.916452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.916452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.291430 (E_RNA) where: Base-Base interactions energy: -1005.760 where: short stacking energy: -416.906 Base-Backbone interact. energy: 2.817 local terms energy: -430.347812 where: bonds (distance) C4'-P energy: -83.825 bonds (distance) P-C4' energy: -95.749 flat angles C4'-P-C4' energy: -102.572 flat angles P-C4'-P energy: -53.175 tors. eta vs tors. theta energy: -95.027 Dist. restrs. and SS energy: 12.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2227.631672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.631672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.061146 (E_RNA) where: Base-Base interactions energy: -1601.811 where: short stacking energy: -672.441 Base-Backbone interact. energy: -2.269 local terms energy: -626.980743 where: bonds (distance) C4'-P energy: -110.222 bonds (distance) P-C4' energy: -108.628 flat angles C4'-P-C4' energy: -134.429 flat angles P-C4'-P energy: -86.517 tors. eta vs tors. theta energy: -187.184 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2200.432640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.432640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.005053 (E_RNA) where: Base-Base interactions energy: -1633.612 where: short stacking energy: -643.471 Base-Backbone interact. energy: -2.133 local terms energy: -567.259548 where: bonds (distance) C4'-P energy: -90.993 bonds (distance) P-C4' energy: -102.574 flat angles C4'-P-C4' energy: -129.052 flat angles P-C4'-P energy: -78.622 tors. eta vs tors. theta energy: -166.019 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: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2148.371476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.371476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.594599 (E_RNA) where: Base-Base interactions energy: -1560.845 where: short stacking energy: -629.921 Base-Backbone interact. energy: -1.296 local terms energy: -592.453529 where: bonds (distance) C4'-P energy: -104.704 bonds (distance) P-C4' energy: -99.547 flat angles C4'-P-C4' energy: -126.867 flat angles P-C4'-P energy: -86.666 tors. eta vs tors. theta energy: -174.669 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1985.400998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.400998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.215023 (E_RNA) where: Base-Base interactions energy: -1428.030 where: short stacking energy: -575.550 Base-Backbone interact. energy: -2.927 local terms energy: -556.257949 where: bonds (distance) C4'-P energy: -102.974 bonds (distance) P-C4' energy: -98.792 flat angles C4'-P-C4' energy: -113.145 flat angles P-C4'-P energy: -85.624 tors. eta vs tors. theta energy: -155.723 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1988.825674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.825674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.404711 (E_RNA) where: Base-Base interactions energy: -1444.480 where: short stacking energy: -588.055 Base-Backbone interact. energy: -1.359 local terms energy: -544.565585 where: bonds (distance) C4'-P energy: -85.772 bonds (distance) P-C4' energy: -107.496 flat angles C4'-P-C4' energy: -111.777 flat angles P-C4'-P energy: -78.611 tors. eta vs tors. theta energy: -160.910 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1886.063905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.063905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.495385 (E_RNA) where: Base-Base interactions energy: -1371.877 where: short stacking energy: -549.399 Base-Backbone interact. energy: -3.882 local terms energy: -515.735690 where: bonds (distance) C4'-P energy: -97.268 bonds (distance) P-C4' energy: -92.967 flat angles C4'-P-C4' energy: -105.471 flat angles P-C4'-P energy: -71.136 tors. eta vs tors. theta energy: -148.892 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1774.433332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.433332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.745110 (E_RNA) where: Base-Base interactions energy: -1286.672 where: short stacking energy: -533.019 Base-Backbone interact. energy: -0.548 local terms energy: -489.525093 where: bonds (distance) C4'-P energy: -91.281 bonds (distance) P-C4' energy: -93.214 flat angles C4'-P-C4' energy: -107.500 flat angles P-C4'-P energy: -77.114 tors. eta vs tors. theta energy: -120.416 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1633.399681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.399681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.808509 (E_RNA) where: Base-Base interactions energy: -1204.254 where: short stacking energy: -485.678 Base-Backbone interact. energy: -2.051 local terms energy: -443.503963 where: bonds (distance) C4'-P energy: -86.507 bonds (distance) P-C4' energy: -98.259 flat angles C4'-P-C4' energy: -96.505 flat angles P-C4'-P energy: -52.324 tors. eta vs tors. theta energy: -109.909 Dist. restrs. and SS energy: 16.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1584.303463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.303463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.165189 (E_RNA) where: Base-Base interactions energy: -1124.774 where: short stacking energy: -484.539 Base-Backbone interact. energy: 4.801 local terms energy: -472.192491 where: bonds (distance) C4'-P energy: -88.354 bonds (distance) P-C4' energy: -94.536 flat angles C4'-P-C4' energy: -108.951 flat angles P-C4'-P energy: -69.069 tors. eta vs tors. theta energy: -111.283 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: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1484.485660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.485660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.040760 (E_RNA) where: Base-Base interactions energy: -1094.488 where: short stacking energy: -454.160 Base-Backbone interact. energy: 3.872 local terms energy: -403.424362 where: bonds (distance) C4'-P energy: -60.463 bonds (distance) P-C4' energy: -94.244 flat angles C4'-P-C4' energy: -94.109 flat angles P-C4'-P energy: -52.669 tors. eta vs tors. theta energy: -101.939 Dist. restrs. and SS energy: 9.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2257.870396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.870396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.428597 (E_RNA) where: Base-Base interactions energy: -1613.191 where: short stacking energy: -648.228 Base-Backbone interact. energy: -0.470 local terms energy: -649.767122 where: bonds (distance) C4'-P energy: -117.146 bonds (distance) P-C4' energy: -123.930 flat angles C4'-P-C4' energy: -134.710 flat angles P-C4'-P energy: -92.198 tors. eta vs tors. theta energy: -181.782 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2180.906154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.906154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.974269 (E_RNA) where: Base-Base interactions energy: -1601.609 where: short stacking energy: -621.535 Base-Backbone interact. energy: -1.486 local terms energy: -581.879815 where: bonds (distance) C4'-P energy: -99.955 bonds (distance) P-C4' energy: -105.404 flat angles C4'-P-C4' energy: -127.420 flat angles P-C4'-P energy: -82.891 tors. eta vs tors. theta energy: -166.209 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2154.935140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.935140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.842462 (E_RNA) where: Base-Base interactions energy: -1582.101 where: short stacking energy: -639.987 Base-Backbone interact. energy: -1.027 local terms energy: -579.714929 where: bonds (distance) C4'-P energy: -104.295 bonds (distance) P-C4' energy: -106.303 flat angles C4'-P-C4' energy: -121.545 flat angles P-C4'-P energy: -73.767 tors. eta vs tors. theta energy: -173.805 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1986.555551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.555551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.542410 (E_RNA) where: Base-Base interactions energy: -1435.856 where: short stacking energy: -559.777 Base-Backbone interact. energy: -0.541 local terms energy: -552.145636 where: bonds (distance) C4'-P energy: -98.348 bonds (distance) P-C4' energy: -99.687 flat angles C4'-P-C4' energy: -124.710 flat angles P-C4'-P energy: -88.224 tors. eta vs tors. theta energy: -141.176 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1942.541687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.541687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.774347 (E_RNA) where: Base-Base interactions energy: -1404.622 where: short stacking energy: -586.388 Base-Backbone interact. energy: -0.795 local terms energy: -542.357450 where: bonds (distance) C4'-P energy: -98.577 bonds (distance) P-C4' energy: -85.735 flat angles C4'-P-C4' energy: -118.870 flat angles P-C4'-P energy: -83.824 tors. eta vs tors. theta energy: -155.351 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1972.959634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.959634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.425553 (E_RNA) where: Base-Base interactions energy: -1405.112 where: short stacking energy: -586.512 Base-Backbone interact. energy: -3.586 local terms energy: -569.727679 where: bonds (distance) C4'-P energy: -101.218 bonds (distance) P-C4' energy: -95.769 flat angles C4'-P-C4' energy: -119.354 flat angles P-C4'-P energy: -87.813 tors. eta vs tors. theta energy: -165.572 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1748.021928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.021928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.376093 (E_RNA) where: Base-Base interactions energy: -1262.968 where: short stacking energy: -509.202 Base-Backbone interact. energy: 1.231 local terms energy: -488.638781 where: bonds (distance) C4'-P energy: -84.853 bonds (distance) P-C4' energy: -93.633 flat angles C4'-P-C4' energy: -114.135 flat angles P-C4'-P energy: -64.123 tors. eta vs tors. theta energy: -131.895 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: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1670.746062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.746062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.260466 (E_RNA) where: Base-Base interactions energy: -1200.945 where: short stacking energy: -496.241 Base-Backbone interact. energy: -1.673 local terms energy: -476.642038 where: bonds (distance) C4'-P energy: -93.604 bonds (distance) P-C4' energy: -89.390 flat angles C4'-P-C4' energy: -109.977 flat angles P-C4'-P energy: -66.153 tors. eta vs tors. theta energy: -117.518 Dist. restrs. and SS energy: 8.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1664.254422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.254422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.056326 (E_RNA) where: Base-Base interactions energy: -1170.260 where: short stacking energy: -474.478 Base-Backbone interact. energy: 3.739 local terms energy: -503.534867 where: bonds (distance) C4'-P energy: -94.625 bonds (distance) P-C4' energy: -87.095 flat angles C4'-P-C4' energy: -115.021 flat angles P-C4'-P energy: -74.835 tors. eta vs tors. theta energy: -131.959 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1427.606628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.606628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.322183 (E_RNA) where: Base-Base interactions energy: -1041.276 where: short stacking energy: -408.693 Base-Backbone interact. energy: 6.220 local terms energy: -404.265886 where: bonds (distance) C4'-P energy: -64.816 bonds (distance) P-C4' energy: -96.219 flat angles C4'-P-C4' energy: -99.003 flat angles P-C4'-P energy: -50.956 tors. eta vs tors. theta energy: -93.272 Dist. restrs. and SS energy: 11.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2271.388184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.388184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.706893 (E_RNA) where: Base-Base interactions energy: -1635.426 where: short stacking energy: -661.484 Base-Backbone interact. energy: -2.597 local terms energy: -637.684249 where: bonds (distance) C4'-P energy: -122.000 bonds (distance) P-C4' energy: -107.816 flat angles C4'-P-C4' energy: -137.921 flat angles P-C4'-P energy: -89.953 tors. eta vs tors. theta energy: -179.994 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: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -2185.255637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.255637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.428277 (E_RNA) where: Base-Base interactions energy: -1600.827 where: short stacking energy: -667.325 Base-Backbone interact. energy: 0.849 local terms energy: -586.449611 where: bonds (distance) C4'-P energy: -112.237 bonds (distance) P-C4' energy: -97.913 flat angles C4'-P-C4' energy: -119.335 flat angles P-C4'-P energy: -80.986 tors. eta vs tors. theta energy: -175.978 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2147.448328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.448328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.499621 (E_RNA) where: Base-Base interactions energy: -1561.642 where: short stacking energy: -635.264 Base-Backbone interact. energy: -1.328 local terms energy: -592.528999 where: bonds (distance) C4'-P energy: -101.432 bonds (distance) P-C4' energy: -104.809 flat angles C4'-P-C4' energy: -121.001 flat angles P-C4'-P energy: -96.701 tors. eta vs tors. theta energy: -168.586 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2025.497998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.497998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.524817 (E_RNA) where: Base-Base interactions energy: -1474.002 where: short stacking energy: -605.926 Base-Backbone interact. energy: -3.224 local terms energy: -550.299068 where: bonds (distance) C4'-P energy: -108.242 bonds (distance) P-C4' energy: -84.574 flat angles C4'-P-C4' energy: -115.518 flat angles P-C4'-P energy: -82.111 tors. eta vs tors. theta energy: -159.853 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: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1914.663428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.663428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.721886 (E_RNA) where: Base-Base interactions energy: -1354.889 where: short stacking energy: -570.646 Base-Backbone interact. energy: -1.265 local terms energy: -564.567625 where: bonds (distance) C4'-P energy: -102.790 bonds (distance) P-C4' energy: -101.467 flat angles C4'-P-C4' energy: -120.367 flat angles P-C4'-P energy: -83.014 tors. eta vs tors. theta energy: -156.930 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1960.448188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.448188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.336761 (E_RNA) where: Base-Base interactions energy: -1412.763 where: short stacking energy: -592.268 Base-Backbone interact. energy: -1.193 local terms energy: -550.381385 where: bonds (distance) C4'-P energy: -109.831 bonds (distance) P-C4' energy: -90.938 flat angles C4'-P-C4' energy: -110.512 flat angles P-C4'-P energy: -75.176 tors. eta vs tors. theta energy: -163.925 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1740.781750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.781750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.180613 (E_RNA) where: Base-Base interactions energy: -1258.100 where: short stacking energy: -509.613 Base-Backbone interact. energy: 0.077 local terms energy: -485.157202 where: bonds (distance) C4'-P energy: -93.860 bonds (distance) P-C4' energy: -111.130 flat angles C4'-P-C4' energy: -112.841 flat angles P-C4'-P energy: -46.359 tors. eta vs tors. theta energy: -120.967 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1620.602804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.602804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.065462 (E_RNA) where: Base-Base interactions energy: -1145.272 where: short stacking energy: -498.027 Base-Backbone interact. energy: -1.676 local terms energy: -481.117348 where: bonds (distance) C4'-P energy: -85.300 bonds (distance) P-C4' energy: -73.428 flat angles C4'-P-C4' energy: -120.842 flat angles P-C4'-P energy: -74.230 tors. eta vs tors. theta energy: -127.318 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: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1624.909726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.909726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.599791 (E_RNA) where: Base-Base interactions energy: -1147.378 where: short stacking energy: -481.680 Base-Backbone interact. energy: -1.811 local terms energy: -496.410624 where: bonds (distance) C4'-P energy: -80.708 bonds (distance) P-C4' energy: -102.122 flat angles C4'-P-C4' energy: -113.182 flat angles P-C4'-P energy: -72.570 tors. eta vs tors. theta energy: -127.828 Dist. restrs. and SS energy: 20.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1467.844388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.844388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.358669 (E_RNA) where: Base-Base interactions energy: -1063.690 where: short stacking energy: -446.446 Base-Backbone interact. energy: 3.398 local terms energy: -414.065819 where: bonds (distance) C4'-P energy: -58.230 bonds (distance) P-C4' energy: -80.451 flat angles C4'-P-C4' energy: -101.184 flat angles P-C4'-P energy: -73.604 tors. eta vs tors. theta energy: -100.597 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: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2278.925004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.925004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.397709 (E_RNA) where: Base-Base interactions energy: -1656.487 where: short stacking energy: -671.182 Base-Backbone interact. energy: -2.285 local terms energy: -624.625989 where: bonds (distance) C4'-P energy: -98.506 bonds (distance) P-C4' energy: -111.668 flat angles C4'-P-C4' energy: -133.077 flat angles P-C4'-P energy: -93.337 tors. eta vs tors. theta energy: -188.038 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2199.295566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.295566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.158680 (E_RNA) where: Base-Base interactions energy: -1580.597 where: short stacking energy: -639.535 Base-Backbone interact. energy: -3.402 local terms energy: -617.159320 where: bonds (distance) C4'-P energy: -112.330 bonds (distance) P-C4' energy: -113.416 flat angles C4'-P-C4' energy: -130.574 flat angles P-C4'-P energy: -87.698 tors. eta vs tors. theta energy: -173.142 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: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2139.555887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.555887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.138144 (E_RNA) where: Base-Base interactions energy: -1558.297 where: short stacking energy: -648.997 Base-Backbone interact. energy: -2.352 local terms energy: -588.488765 where: bonds (distance) C4'-P energy: -92.878 bonds (distance) P-C4' energy: -116.416 flat angles C4'-P-C4' energy: -120.318 flat angles P-C4'-P energy: -85.441 tors. eta vs tors. theta energy: -173.436 Dist. restrs. and SS energy: 9.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2028.348804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.348804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.147074 (E_RNA) where: Base-Base interactions energy: -1464.707 where: short stacking energy: -602.668 Base-Backbone interact. energy: -1.359 local terms energy: -565.080809 where: bonds (distance) C4'-P energy: -104.087 bonds (distance) P-C4' energy: -103.593 flat angles C4'-P-C4' energy: -128.632 flat angles P-C4'-P energy: -72.382 tors. eta vs tors. theta energy: -156.387 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1984.493090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.493090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.817795 (E_RNA) where: Base-Base interactions energy: -1425.454 where: short stacking energy: -601.898 Base-Backbone interact. energy: -0.410 local terms energy: -560.953921 where: bonds (distance) C4'-P energy: -96.694 bonds (distance) P-C4' energy: -88.860 flat angles C4'-P-C4' energy: -119.630 flat angles P-C4'-P energy: -86.180 tors. eta vs tors. theta energy: -169.590 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: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1915.730439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.730439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.782974 (E_RNA) where: Base-Base interactions energy: -1379.095 where: short stacking energy: -565.241 Base-Backbone interact. energy: -0.661 local terms energy: -543.026697 where: bonds (distance) C4'-P energy: -91.592 bonds (distance) P-C4' energy: -106.557 flat angles C4'-P-C4' energy: -111.954 flat angles P-C4'-P energy: -72.835 tors. eta vs tors. theta energy: -160.089 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1778.327673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.327673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.454063 (E_RNA) where: Base-Base interactions energy: -1280.348 where: short stacking energy: -537.547 Base-Backbone interact. energy: -1.418 local terms energy: -498.688921 where: bonds (distance) C4'-P energy: -79.190 bonds (distance) P-C4' energy: -93.487 flat angles C4'-P-C4' energy: -113.318 flat angles P-C4'-P energy: -80.189 tors. eta vs tors. theta energy: -132.505 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1640.759621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.759621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.006121 (E_RNA) where: Base-Base interactions energy: -1174.308 where: short stacking energy: -493.357 Base-Backbone interact. energy: -0.091 local terms energy: -474.606779 where: bonds (distance) C4'-P energy: -72.679 bonds (distance) P-C4' energy: -107.447 flat angles C4'-P-C4' energy: -113.403 flat angles P-C4'-P energy: -62.931 tors. eta vs tors. theta energy: -118.146 Dist. restrs. and SS energy: 8.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1655.018638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.018638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.354153 (E_RNA) where: Base-Base interactions energy: -1196.009 where: short stacking energy: -470.752 Base-Backbone interact. energy: -2.596 local terms energy: -461.749542 where: bonds (distance) C4'-P energy: -83.254 bonds (distance) P-C4' energy: -98.384 flat angles C4'-P-C4' energy: -98.413 flat angles P-C4'-P energy: -65.774 tors. eta vs tors. theta energy: -115.924 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: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1523.805069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.805069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.252073 (E_RNA) where: Base-Base interactions energy: -1099.774 where: short stacking energy: -451.994 Base-Backbone interact. energy: -1.563 local terms energy: -432.915634 where: bonds (distance) C4'-P energy: -89.443 bonds (distance) P-C4' energy: -82.656 flat angles C4'-P-C4' energy: -100.048 flat angles P-C4'-P energy: -50.104 tors. eta vs tors. theta energy: -110.665 Dist. restrs. and SS energy: 10.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -2278.170554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.170554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.040810 (E_RNA) where: Base-Base interactions energy: -1663.152 where: short stacking energy: -669.203 Base-Backbone interact. energy: -2.029 local terms energy: -616.859229 where: bonds (distance) C4'-P energy: -110.588 bonds (distance) P-C4' energy: -116.332 flat angles C4'-P-C4' energy: -128.505 flat angles P-C4'-P energy: -81.381 tors. eta vs tors. theta energy: -180.053 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -2198.770669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.770669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.235727 (E_RNA) where: Base-Base interactions energy: -1581.072 where: short stacking energy: -653.303 Base-Backbone interact. energy: -1.896 local terms energy: -617.267863 where: bonds (distance) C4'-P energy: -110.254 bonds (distance) P-C4' energy: -125.883 flat angles C4'-P-C4' energy: -120.707 flat angles P-C4'-P energy: -83.670 tors. eta vs tors. theta energy: -176.754 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2163.096394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.096394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.243363 (E_RNA) where: Base-Base interactions energy: -1567.785 where: short stacking energy: -641.241 Base-Backbone interact. energy: -2.714 local terms energy: -602.744447 where: bonds (distance) C4'-P energy: -98.887 bonds (distance) P-C4' energy: -120.069 flat angles C4'-P-C4' energy: -125.119 flat angles P-C4'-P energy: -82.400 tors. eta vs tors. theta energy: -176.270 Dist. restrs. and SS energy: 10.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2042.884141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.884141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.015372 (E_RNA) where: Base-Base interactions energy: -1507.415 where: short stacking energy: -623.056 Base-Backbone interact. energy: -2.400 local terms energy: -536.200350 where: bonds (distance) C4'-P energy: -91.846 bonds (distance) P-C4' energy: -91.813 flat angles C4'-P-C4' energy: -122.900 flat angles P-C4'-P energy: -70.341 tors. eta vs tors. theta energy: -159.300 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2012.975041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.975041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.462872 (E_RNA) where: Base-Base interactions energy: -1456.988 where: short stacking energy: -617.723 Base-Backbone interact. energy: -3.311 local terms energy: -554.163660 where: bonds (distance) C4'-P energy: -69.517 bonds (distance) P-C4' energy: -102.680 flat angles C4'-P-C4' energy: -124.584 flat angles P-C4'-P energy: -91.312 tors. eta vs tors. theta energy: -166.071 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1944.044560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.044560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.529945 (E_RNA) where: Base-Base interactions energy: -1396.600 where: short stacking energy: -572.276 Base-Backbone interact. energy: -1.372 local terms energy: -550.558123 where: bonds (distance) C4'-P energy: -100.547 bonds (distance) P-C4' energy: -102.806 flat angles C4'-P-C4' energy: -118.033 flat angles P-C4'-P energy: -78.025 tors. eta vs tors. theta energy: -151.146 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1764.200047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.200047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.091423 (E_RNA) where: Base-Base interactions energy: -1265.973 where: short stacking energy: -534.971 Base-Backbone interact. energy: 0.649 local terms energy: -501.767879 where: bonds (distance) C4'-P energy: -98.922 bonds (distance) P-C4' energy: -87.893 flat angles C4'-P-C4' energy: -108.567 flat angles P-C4'-P energy: -72.672 tors. eta vs tors. theta energy: -133.714 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1672.910598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.910598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.841951 (E_RNA) where: Base-Base interactions energy: -1167.557 where: short stacking energy: -469.424 Base-Backbone interact. energy: -1.518 local terms energy: -512.766662 where: bonds (distance) C4'-P energy: -89.111 bonds (distance) P-C4' energy: -101.009 flat angles C4'-P-C4' energy: -116.428 flat angles P-C4'-P energy: -75.625 tors. eta vs tors. theta energy: -130.594 Dist. restrs. and SS energy: 8.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1603.650732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.650732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.397702 (E_RNA) where: Base-Base interactions energy: -1166.672 where: short stacking energy: -455.424 Base-Backbone interact. energy: -0.673 local terms energy: -441.052128 where: bonds (distance) C4'-P energy: -67.056 bonds (distance) P-C4' energy: -96.248 flat angles C4'-P-C4' energy: -101.076 flat angles P-C4'-P energy: -65.972 tors. eta vs tors. theta energy: -110.700 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1467.119507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.119507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.899083 (E_RNA) where: Base-Base interactions energy: -1078.037 where: short stacking energy: -456.197 Base-Backbone interact. energy: -2.113 local terms energy: -398.748426 where: bonds (distance) C4'-P energy: -86.819 bonds (distance) P-C4' energy: -64.802 flat angles C4'-P-C4' energy: -93.221 flat angles P-C4'-P energy: -52.329 tors. eta vs tors. theta energy: -101.578 Dist. restrs. and SS energy: 11.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2261.382104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.382104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.110168 (E_RNA) where: Base-Base interactions energy: -1648.064 where: short stacking energy: -642.787 Base-Backbone interact. energy: -1.204 local terms energy: -615.842041 where: bonds (distance) C4'-P energy: -112.433 bonds (distance) P-C4' energy: -111.403 flat angles C4'-P-C4' energy: -121.931 flat angles P-C4'-P energy: -95.665 tors. eta vs tors. theta energy: -174.410 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: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2209.261971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.261971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.213661 (E_RNA) where: Base-Base interactions energy: -1599.858 where: short stacking energy: -644.486 Base-Backbone interact. energy: -1.297 local terms energy: -611.058234 where: bonds (distance) C4'-P energy: -103.649 bonds (distance) P-C4' energy: -110.754 flat angles C4'-P-C4' energy: -131.372 flat angles P-C4'-P energy: -87.855 tors. eta vs tors. theta energy: -177.429 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: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2127.052354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.052354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.637139 (E_RNA) where: Base-Base interactions energy: -1564.202 where: short stacking energy: -621.599 Base-Backbone interact. energy: -3.842 local terms energy: -569.592910 where: bonds (distance) C4'-P energy: -89.715 bonds (distance) P-C4' energy: -106.909 flat angles C4'-P-C4' energy: -125.519 flat angles P-C4'-P energy: -77.426 tors. eta vs tors. theta energy: -170.024 Dist. restrs. and SS energy: 10.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2043.302174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.302174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.473598 (E_RNA) where: Base-Base interactions energy: -1473.947 where: short stacking energy: -600.162 Base-Backbone interact. energy: -0.901 local terms energy: -570.626092 where: bonds (distance) C4'-P energy: -96.533 bonds (distance) P-C4' energy: -111.754 flat angles C4'-P-C4' energy: -120.441 flat angles P-C4'-P energy: -79.319 tors. eta vs tors. theta energy: -162.580 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -2009.965671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.965671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.671760 (E_RNA) where: Base-Base interactions energy: -1441.390 where: short stacking energy: -602.426 Base-Backbone interact. energy: -1.772 local terms energy: -568.510062 where: bonds (distance) C4'-P energy: -87.139 bonds (distance) P-C4' energy: -110.916 flat angles C4'-P-C4' energy: -124.188 flat angles P-C4'-P energy: -85.095 tors. eta vs tors. theta energy: -161.172 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1857.659752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.659752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.996849 (E_RNA) where: Base-Base interactions energy: -1347.078 where: short stacking energy: -553.368 Base-Backbone interact. energy: -1.694 local terms energy: -517.224806 where: bonds (distance) C4'-P energy: -91.699 bonds (distance) P-C4' energy: -90.520 flat angles C4'-P-C4' energy: -115.532 flat angles P-C4'-P energy: -73.430 tors. eta vs tors. theta energy: -146.044 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1756.616816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.616816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.951655 (E_RNA) where: Base-Base interactions energy: -1281.197 where: short stacking energy: -523.647 Base-Backbone interact. energy: -1.114 local terms energy: -477.640670 where: bonds (distance) C4'-P energy: -91.097 bonds (distance) P-C4' energy: -95.340 flat angles C4'-P-C4' energy: -93.284 flat angles P-C4'-P energy: -78.212 tors. eta vs tors. theta energy: -119.707 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1668.783524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.783524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.472422 (E_RNA) where: Base-Base interactions energy: -1200.240 where: short stacking energy: -494.353 Base-Backbone interact. energy: -0.760 local terms energy: -472.471918 where: bonds (distance) C4'-P energy: -87.779 bonds (distance) P-C4' energy: -82.798 flat angles C4'-P-C4' energy: -114.255 flat angles P-C4'-P energy: -58.153 tors. eta vs tors. theta energy: -129.487 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1706.948570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.948570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.874527 (E_RNA) where: Base-Base interactions energy: -1230.594 where: short stacking energy: -488.588 Base-Backbone interact. energy: -0.994 local terms energy: -486.287177 where: bonds (distance) C4'-P energy: -87.065 bonds (distance) P-C4' energy: -91.540 flat angles C4'-P-C4' energy: -120.913 flat angles P-C4'-P energy: -65.722 tors. eta vs tors. theta energy: -121.048 Dist. restrs. and SS energy: 10.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1436.345577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.345577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.383690 (E_RNA) where: Base-Base interactions energy: -1032.894 where: short stacking energy: -435.869 Base-Backbone interact. energy: 0.238 local terms energy: -411.727543 where: bonds (distance) C4'-P energy: -80.281 bonds (distance) P-C4' energy: -91.345 flat angles C4'-P-C4' energy: -80.237 flat angles P-C4'-P energy: -69.112 tors. eta vs tors. theta energy: -90.752 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2261.995218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.995218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.917995 (E_RNA) where: Base-Base interactions energy: -1663.138 where: short stacking energy: -660.137 Base-Backbone interact. energy: -0.367 local terms energy: -604.413381 where: bonds (distance) C4'-P energy: -102.766 bonds (distance) P-C4' energy: -109.625 flat angles C4'-P-C4' energy: -125.896 flat angles P-C4'-P energy: -83.339 tors. eta vs tors. theta energy: -182.788 Dist. restrs. and SS energy: 5.923 (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: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -2221.424023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.424023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.247983 (E_RNA) where: Base-Base interactions energy: -1603.007 where: short stacking energy: -667.711 Base-Backbone interact. energy: -3.910 local terms energy: -617.330936 where: bonds (distance) C4'-P energy: -110.742 bonds (distance) P-C4' energy: -106.261 flat angles C4'-P-C4' energy: -123.948 flat angles P-C4'-P energy: -96.488 tors. eta vs tors. theta energy: -179.891 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -2166.766835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.766835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.107576 (E_RNA) where: Base-Base interactions energy: -1608.349 where: short stacking energy: -641.982 Base-Backbone interact. energy: -3.106 local terms energy: -563.652720 where: bonds (distance) C4'-P energy: -110.631 bonds (distance) P-C4' energy: -84.178 flat angles C4'-P-C4' energy: -122.574 flat angles P-C4'-P energy: -74.474 tors. eta vs tors. theta energy: -171.797 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2063.706705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.706705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.879950 (E_RNA) where: Base-Base interactions energy: -1518.813 where: short stacking energy: -616.714 Base-Backbone interact. energy: -1.316 local terms energy: -546.750544 where: bonds (distance) C4'-P energy: -78.734 bonds (distance) P-C4' energy: -111.291 flat angles C4'-P-C4' energy: -117.323 flat angles P-C4'-P energy: -83.864 tors. eta vs tors. theta energy: -155.539 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -2002.029833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.029833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.408156 (E_RNA) where: Base-Base interactions energy: -1433.037 where: short stacking energy: -613.846 Base-Backbone interact. energy: -1.393 local terms energy: -568.977978 where: bonds (distance) C4'-P energy: -93.452 bonds (distance) P-C4' energy: -109.638 flat angles C4'-P-C4' energy: -117.851 flat angles P-C4'-P energy: -84.367 tors. eta vs tors. theta energy: -163.670 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1863.277653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.277653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.499604 (E_RNA) where: Base-Base interactions energy: -1359.025 where: short stacking energy: -546.823 Base-Backbone interact. energy: -0.924 local terms energy: -509.550309 where: bonds (distance) C4'-P energy: -78.568 bonds (distance) P-C4' energy: -98.764 flat angles C4'-P-C4' energy: -114.453 flat angles P-C4'-P energy: -69.797 tors. eta vs tors. theta energy: -147.969 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1744.824210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.824210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.272827 (E_RNA) where: Base-Base interactions energy: -1268.522 where: short stacking energy: -518.786 Base-Backbone interact. energy: -1.457 local terms energy: -476.294454 where: bonds (distance) C4'-P energy: -77.133 bonds (distance) P-C4' energy: -105.428 flat angles C4'-P-C4' energy: -101.390 flat angles P-C4'-P energy: -62.076 tors. eta vs tors. theta energy: -130.267 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1707.705281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.705281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.274630 (E_RNA) where: Base-Base interactions energy: -1216.606 where: short stacking energy: -486.430 Base-Backbone interact. energy: 2.749 local terms energy: -496.418550 where: bonds (distance) C4'-P energy: -101.233 bonds (distance) P-C4' energy: -98.172 flat angles C4'-P-C4' energy: -109.777 flat angles P-C4'-P energy: -75.837 tors. eta vs tors. theta energy: -111.400 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: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1612.835947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.835947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.915771 (E_RNA) where: Base-Base interactions energy: -1162.098 where: short stacking energy: -484.607 Base-Backbone interact. energy: -0.361 local terms energy: -459.457251 where: bonds (distance) C4'-P energy: -68.471 bonds (distance) P-C4' energy: -73.095 flat angles C4'-P-C4' energy: -111.778 flat angles P-C4'-P energy: -74.117 tors. eta vs tors. theta energy: -131.996 Dist. restrs. and SS energy: 9.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1473.266680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.266680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.724012 (E_RNA) where: Base-Base interactions energy: -1033.905 where: short stacking energy: -442.255 Base-Backbone interact. energy: 3.508 local terms energy: -449.326995 where: bonds (distance) C4'-P energy: -100.919 bonds (distance) P-C4' energy: -83.466 flat angles C4'-P-C4' energy: -96.634 flat angles P-C4'-P energy: -64.620 tors. eta vs tors. theta energy: -103.687 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2242.270004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.270004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.238686 (E_RNA) where: Base-Base interactions energy: -1616.867 where: short stacking energy: -664.034 Base-Backbone interact. energy: -1.855 local terms energy: -629.517192 where: bonds (distance) C4'-P energy: -107.999 bonds (distance) P-C4' energy: -116.089 flat angles C4'-P-C4' energy: -127.251 flat angles P-C4'-P energy: -91.970 tors. eta vs tors. theta energy: -186.208 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -2201.594473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.594473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.603173 (E_RNA) where: Base-Base interactions energy: -1593.278 where: short stacking energy: -637.019 Base-Backbone interact. energy: -3.738 local terms energy: -606.587146 where: bonds (distance) C4'-P energy: -122.699 bonds (distance) P-C4' energy: -98.987 flat angles C4'-P-C4' energy: -123.895 flat angles P-C4'-P energy: -82.338 tors. eta vs tors. theta energy: -178.668 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: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2134.676804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.676804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.744327 (E_RNA) where: Base-Base interactions energy: -1544.622 where: short stacking energy: -653.312 Base-Backbone interact. energy: -4.469 local terms energy: -594.653072 where: bonds (distance) C4'-P energy: -109.782 bonds (distance) P-C4' energy: -91.281 flat angles C4'-P-C4' energy: -132.230 flat angles P-C4'-P energy: -81.140 tors. eta vs tors. theta energy: -180.220 Dist. restrs. and SS energy: 9.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2066.836154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.836154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.193150 (E_RNA) where: Base-Base interactions energy: -1513.946 where: short stacking energy: -618.589 Base-Backbone interact. energy: -2.178 local terms energy: -554.068634 where: bonds (distance) C4'-P energy: -100.785 bonds (distance) P-C4' energy: -91.669 flat angles C4'-P-C4' energy: -125.015 flat angles P-C4'-P energy: -78.431 tors. eta vs tors. theta energy: -158.169 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: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -2019.403277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.403277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.018813 (E_RNA) where: Base-Base interactions energy: -1441.615 where: short stacking energy: -614.259 Base-Backbone interact. energy: -1.727 local terms energy: -577.677417 where: bonds (distance) C4'-P energy: -108.877 bonds (distance) P-C4' energy: -101.867 flat angles C4'-P-C4' energy: -122.095 flat angles P-C4'-P energy: -81.609 tors. eta vs tors. theta energy: -163.230 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1883.831176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.831176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.872860 (E_RNA) where: Base-Base interactions energy: -1382.469 where: short stacking energy: -560.042 Base-Backbone interact. energy: -2.021 local terms energy: -502.382717 where: bonds (distance) C4'-P energy: -87.944 bonds (distance) P-C4' energy: -103.249 flat angles C4'-P-C4' energy: -104.776 flat angles P-C4'-P energy: -65.000 tors. eta vs tors. theta energy: -141.414 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1789.113539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.113539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.226212 (E_RNA) where: Base-Base interactions energy: -1276.333 where: short stacking energy: -546.213 Base-Backbone interact. energy: 2.924 local terms energy: -517.817004 where: bonds (distance) C4'-P energy: -75.212 bonds (distance) P-C4' energy: -110.799 flat angles C4'-P-C4' energy: -113.664 flat angles P-C4'-P energy: -77.897 tors. eta vs tors. theta energy: -140.246 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1697.709957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.709957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.733842 (E_RNA) where: Base-Base interactions energy: -1209.852 where: short stacking energy: -482.579 Base-Backbone interact. energy: 3.270 local terms energy: -499.152185 where: bonds (distance) C4'-P energy: -90.579 bonds (distance) P-C4' energy: -103.043 flat angles C4'-P-C4' energy: -115.332 flat angles P-C4'-P energy: -69.477 tors. eta vs tors. theta energy: -120.721 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1619.860033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.860033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.133527 (E_RNA) where: Base-Base interactions energy: -1165.750 where: short stacking energy: -493.052 Base-Backbone interact. energy: -1.433 local terms energy: -467.950528 where: bonds (distance) C4'-P energy: -83.504 bonds (distance) P-C4' energy: -81.799 flat angles C4'-P-C4' energy: -110.266 flat angles P-C4'-P energy: -65.231 tors. eta vs tors. theta energy: -127.150 Dist. restrs. and SS energy: 15.273 (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: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1478.344085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.344085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.935283 (E_RNA) where: Base-Base interactions energy: -1078.249 where: short stacking energy: -458.464 Base-Backbone interact. energy: 5.163 local terms energy: -417.849085 where: bonds (distance) C4'-P energy: -72.987 bonds (distance) P-C4' energy: -87.568 flat angles C4'-P-C4' energy: -99.142 flat angles P-C4'-P energy: -53.248 tors. eta vs tors. theta energy: -104.904 Dist. restrs. and SS energy: 12.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2250.663775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.663775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.100328 (E_RNA) where: Base-Base interactions energy: -1643.214 where: short stacking energy: -648.621 Base-Backbone interact. energy: -1.641 local terms energy: -610.244475 where: bonds (distance) C4'-P energy: -105.964 bonds (distance) P-C4' energy: -109.631 flat angles C4'-P-C4' energy: -126.808 flat angles P-C4'-P energy: -89.097 tors. eta vs tors. theta energy: -178.745 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: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -2208.920980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.920980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.942322 (E_RNA) where: Base-Base interactions energy: -1604.797 where: short stacking energy: -664.219 Base-Backbone interact. energy: -2.704 local terms energy: -604.441763 where: bonds (distance) C4'-P energy: -103.917 bonds (distance) P-C4' energy: -105.507 flat angles C4'-P-C4' energy: -132.298 flat angles P-C4'-P energy: -85.957 tors. eta vs tors. theta energy: -176.763 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2142.111820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.111820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.659969 (E_RNA) where: Base-Base interactions energy: -1567.362 where: short stacking energy: -641.574 Base-Backbone interact. energy: 1.391 local terms energy: -584.688142 where: bonds (distance) C4'-P energy: -106.178 bonds (distance) P-C4' energy: -107.252 flat angles C4'-P-C4' energy: -125.974 flat angles P-C4'-P energy: -74.720 tors. eta vs tors. theta energy: -170.564 Dist. restrs. and SS energy: 8.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2056.540963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.540963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.805978 (E_RNA) where: Base-Base interactions energy: -1469.558 where: short stacking energy: -599.510 Base-Backbone interact. energy: -3.802 local terms energy: -585.446436 where: bonds (distance) C4'-P energy: -104.203 bonds (distance) P-C4' energy: -97.716 flat angles C4'-P-C4' energy: -132.954 flat angles P-C4'-P energy: -86.486 tors. eta vs tors. theta energy: -164.088 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -2040.363899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.363899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.266677 (E_RNA) where: Base-Base interactions energy: -1463.419 where: short stacking energy: -622.963 Base-Backbone interact. energy: -1.396 local terms energy: -578.451963 where: bonds (distance) C4'-P energy: -99.576 bonds (distance) P-C4' energy: -107.897 flat angles C4'-P-C4' energy: -120.778 flat angles P-C4'-P energy: -79.245 tors. eta vs tors. theta energy: -170.956 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1838.061725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.061725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.994611 (E_RNA) where: Base-Base interactions energy: -1309.326 where: short stacking energy: -542.308 Base-Backbone interact. energy: -1.040 local terms energy: -537.628519 where: bonds (distance) C4'-P energy: -111.742 bonds (distance) P-C4' energy: -101.683 flat angles C4'-P-C4' energy: -113.915 flat angles P-C4'-P energy: -68.597 tors. eta vs tors. theta energy: -141.691 Dist. restrs. and SS energy: 9.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1795.015618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.015618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.555079 (E_RNA) where: Base-Base interactions energy: -1294.960 where: short stacking energy: -544.038 Base-Backbone interact. energy: -2.547 local terms energy: -500.047744 where: bonds (distance) C4'-P energy: -89.656 bonds (distance) P-C4' energy: -95.070 flat angles C4'-P-C4' energy: -110.730 flat angles P-C4'-P energy: -68.248 tors. eta vs tors. theta energy: -136.343 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: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1614.432781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.432781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.688858 (E_RNA) where: Base-Base interactions energy: -1152.544 where: short stacking energy: -471.695 Base-Backbone interact. energy: 6.533 local terms energy: -481.678298 where: bonds (distance) C4'-P energy: -93.509 bonds (distance) P-C4' energy: -109.700 flat angles C4'-P-C4' energy: -99.195 flat angles P-C4'-P energy: -63.420 tors. eta vs tors. theta energy: -115.853 Dist. restrs. and SS energy: 13.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1658.415713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.415713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.089543 (E_RNA) where: Base-Base interactions energy: -1162.831 where: short stacking energy: -497.222 Base-Backbone interact. energy: 0.596 local terms energy: -503.854241 where: bonds (distance) C4'-P energy: -112.887 bonds (distance) P-C4' energy: -97.278 flat angles C4'-P-C4' energy: -102.596 flat angles P-C4'-P energy: -58.489 tors. eta vs tors. theta energy: -132.605 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: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1465.360918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.360918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.156353 (E_RNA) where: Base-Base interactions energy: -1055.915 where: short stacking energy: -420.784 Base-Backbone interact. energy: 6.033 local terms energy: -424.275077 where: bonds (distance) C4'-P energy: -101.679 bonds (distance) P-C4' energy: -80.847 flat angles C4'-P-C4' energy: -92.167 flat angles P-C4'-P energy: -55.352 tors. eta vs tors. theta energy: -94.231 Dist. restrs. and SS energy: 8.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2266.623640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.623640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.994562 (E_RNA) where: Base-Base interactions energy: -1660.217 where: short stacking energy: -665.375 Base-Backbone interact. energy: -3.935 local terms energy: -605.842567 where: bonds (distance) C4'-P energy: -99.098 bonds (distance) P-C4' energy: -112.964 flat angles C4'-P-C4' energy: -127.075 flat angles P-C4'-P energy: -85.969 tors. eta vs tors. theta energy: -180.737 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: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2209.965850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.965850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.268792 (E_RNA) where: Base-Base interactions energy: -1607.665 where: short stacking energy: -656.757 Base-Backbone interact. energy: -2.568 local terms energy: -602.036151 where: bonds (distance) C4'-P energy: -98.917 bonds (distance) P-C4' energy: -115.444 flat angles C4'-P-C4' energy: -125.277 flat angles P-C4'-P energy: -79.361 tors. eta vs tors. theta energy: -183.038 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2134.652667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.652667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.922552 (E_RNA) where: Base-Base interactions energy: -1540.546 where: short stacking energy: -634.448 Base-Backbone interact. energy: -1.678 local terms energy: -600.698810 where: bonds (distance) C4'-P energy: -94.106 bonds (distance) P-C4' energy: -107.942 flat angles C4'-P-C4' energy: -132.624 flat angles P-C4'-P energy: -88.894 tors. eta vs tors. theta energy: -177.133 Dist. restrs. and SS energy: 8.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2063.833042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.833042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.609404 (E_RNA) where: Base-Base interactions energy: -1488.282 where: short stacking energy: -607.258 Base-Backbone interact. energy: -2.484 local terms energy: -575.843286 where: bonds (distance) C4'-P energy: -105.689 bonds (distance) P-C4' energy: -108.049 flat angles C4'-P-C4' energy: -112.620 flat angles P-C4'-P energy: -90.990 tors. eta vs tors. theta energy: -158.496 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -2040.737263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.737263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.198918 (E_RNA) where: Base-Base interactions energy: -1480.233 where: short stacking energy: -631.422 Base-Backbone interact. energy: -1.970 local terms energy: -560.996021 where: bonds (distance) C4'-P energy: -92.743 bonds (distance) P-C4' energy: -95.136 flat angles C4'-P-C4' energy: -128.654 flat angles P-C4'-P energy: -72.231 tors. eta vs tors. theta energy: -172.233 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: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1863.262367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.262367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.971170 (E_RNA) where: Base-Base interactions energy: -1346.557 where: short stacking energy: -552.593 Base-Backbone interact. energy: -2.017 local terms energy: -520.397007 where: bonds (distance) C4'-P energy: -87.607 bonds (distance) P-C4' energy: -92.968 flat angles C4'-P-C4' energy: -122.366 flat angles P-C4'-P energy: -74.120 tors. eta vs tors. theta energy: -143.335 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1729.802058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.802058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.502855 (E_RNA) where: Base-Base interactions energy: -1250.351 where: short stacking energy: -509.244 Base-Backbone interact. energy: -3.176 local terms energy: -482.976205 where: bonds (distance) C4'-P energy: -89.387 bonds (distance) P-C4' energy: -109.662 flat angles C4'-P-C4' energy: -109.369 flat angles P-C4'-P energy: -44.758 tors. eta vs tors. theta energy: -129.800 Dist. restrs. and SS energy: 6.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1664.203410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.203410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.418047 (E_RNA) where: Base-Base interactions energy: -1192.454 where: short stacking energy: -488.735 Base-Backbone interact. energy: -0.538 local terms energy: -477.426395 where: bonds (distance) C4'-P energy: -85.450 bonds (distance) P-C4' energy: -95.473 flat angles C4'-P-C4' energy: -110.097 flat angles P-C4'-P energy: -63.572 tors. eta vs tors. theta energy: -122.834 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1648.370467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.370467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.258601 (E_RNA) where: Base-Base interactions energy: -1176.143 where: short stacking energy: -496.303 Base-Backbone interact. energy: -0.434 local terms energy: -475.681672 where: bonds (distance) C4'-P energy: -103.870 bonds (distance) P-C4' energy: -75.478 flat angles C4'-P-C4' energy: -97.150 flat angles P-C4'-P energy: -70.425 tors. eta vs tors. theta energy: -128.758 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1490.568965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.568965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.221494 (E_RNA) where: Base-Base interactions energy: -1081.358 where: short stacking energy: -442.393 Base-Backbone interact. energy: -2.030 local terms energy: -410.833685 where: bonds (distance) C4'-P energy: -83.080 bonds (distance) P-C4' energy: -81.116 flat angles C4'-P-C4' energy: -93.644 flat angles P-C4'-P energy: -64.026 tors. eta vs tors. theta energy: -88.967 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -2262.726560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.726560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.979633 (E_RNA) where: Base-Base interactions energy: -1653.173 where: short stacking energy: -662.547 Base-Backbone interact. energy: -2.715 local terms energy: -611.091515 where: bonds (distance) C4'-P energy: -97.866 bonds (distance) P-C4' energy: -117.755 flat angles C4'-P-C4' energy: -133.606 flat angles P-C4'-P energy: -80.545 tors. eta vs tors. theta energy: -181.320 Dist. restrs. and SS energy: 4.253 (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: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -2244.847095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.847095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.955275 (E_RNA) where: Base-Base interactions energy: -1636.436 where: short stacking energy: -654.997 Base-Backbone interact. energy: -1.073 local terms energy: -610.446864 where: bonds (distance) C4'-P energy: -103.799 bonds (distance) P-C4' energy: -111.247 flat angles C4'-P-C4' energy: -122.561 flat angles P-C4'-P energy: -90.957 tors. eta vs tors. theta energy: -181.882 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2148.358105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.358105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.689176 (E_RNA) where: Base-Base interactions energy: -1558.534 where: short stacking energy: -636.762 Base-Backbone interact. energy: -1.959 local terms energy: -594.196155 where: bonds (distance) C4'-P energy: -105.787 bonds (distance) P-C4' energy: -101.961 flat angles C4'-P-C4' energy: -130.911 flat angles P-C4'-P energy: -82.393 tors. eta vs tors. theta energy: -173.145 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2064.101305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.101305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.253569 (E_RNA) where: Base-Base interactions energy: -1472.513 where: short stacking energy: -618.520 Base-Backbone interact. energy: -2.733 local terms energy: -592.006632 where: bonds (distance) C4'-P energy: -109.953 bonds (distance) P-C4' energy: -102.878 flat angles C4'-P-C4' energy: -113.413 flat angles P-C4'-P energy: -83.494 tors. eta vs tors. theta energy: -182.268 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -2011.654348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.654348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.579319 (E_RNA) where: Base-Base interactions energy: -1428.932 where: short stacking energy: -587.623 Base-Backbone interact. energy: -1.571 local terms energy: -584.076434 where: bonds (distance) C4'-P energy: -92.663 bonds (distance) P-C4' energy: -113.867 flat angles C4'-P-C4' energy: -125.929 flat angles P-C4'-P energy: -83.002 tors. eta vs tors. theta energy: -168.616 Dist. restrs. and SS energy: 2.925 (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: 467 Temperature: 1.150000 Total energy: -1890.071169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.071169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.928151 (E_RNA) where: Base-Base interactions energy: -1367.756 where: short stacking energy: -558.931 Base-Backbone interact. energy: -1.886 local terms energy: -526.286270 where: bonds (distance) C4'-P energy: -97.515 bonds (distance) P-C4' energy: -84.593 flat angles C4'-P-C4' energy: -107.599 flat angles P-C4'-P energy: -81.735 tors. eta vs tors. theta energy: -154.844 Dist. restrs. and SS energy: 5.857 (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: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1721.166449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.166449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.353605 (E_RNA) where: Base-Base interactions energy: -1239.685 where: short stacking energy: -510.534 Base-Backbone interact. energy: -4.191 local terms energy: -482.477413 where: bonds (distance) C4'-P energy: -87.035 bonds (distance) P-C4' energy: -90.613 flat angles C4'-P-C4' energy: -113.044 flat angles P-C4'-P energy: -71.367 tors. eta vs tors. theta energy: -120.418 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1674.540284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.540284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.318268 (E_RNA) where: Base-Base interactions energy: -1193.658 where: short stacking energy: -487.170 Base-Backbone interact. energy: -0.444 local terms energy: -489.216633 where: bonds (distance) C4'-P energy: -77.320 bonds (distance) P-C4' energy: -107.458 flat angles C4'-P-C4' energy: -107.950 flat angles P-C4'-P energy: -69.839 tors. eta vs tors. theta energy: -126.651 Dist. restrs. and SS energy: 8.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1619.010200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.010200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.154844 (E_RNA) where: Base-Base interactions energy: -1172.994 where: short stacking energy: -502.416 Base-Backbone interact. energy: 2.333 local terms energy: -456.493695 where: bonds (distance) C4'-P energy: -91.069 bonds (distance) P-C4' energy: -86.216 flat angles C4'-P-C4' energy: -89.414 flat angles P-C4'-P energy: -66.577 tors. eta vs tors. theta energy: -123.218 Dist. restrs. and SS energy: 8.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1502.812054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.812054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.043088 (E_RNA) where: Base-Base interactions energy: -1052.057 where: short stacking energy: -448.607 Base-Backbone interact. energy: -2.890 local terms energy: -454.096183 where: bonds (distance) C4'-P energy: -82.406 bonds (distance) P-C4' energy: -103.217 flat angles C4'-P-C4' energy: -102.328 flat angles P-C4'-P energy: -66.325 tors. eta vs tors. theta energy: -99.820 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2252.977201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.977201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.187288 (E_RNA) where: Base-Base interactions energy: -1622.134 where: short stacking energy: -668.853 Base-Backbone interact. energy: -1.391 local terms energy: -632.662247 where: bonds (distance) C4'-P energy: -115.921 bonds (distance) P-C4' energy: -120.157 flat angles C4'-P-C4' energy: -129.859 flat angles P-C4'-P energy: -88.929 tors. eta vs tors. theta energy: -177.795 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -2231.540492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.540492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.277764 (E_RNA) where: Base-Base interactions energy: -1643.083 where: short stacking energy: -680.349 Base-Backbone interact. energy: -4.741 local terms energy: -590.453623 where: bonds (distance) C4'-P energy: -94.567 bonds (distance) P-C4' energy: -102.117 flat angles C4'-P-C4' energy: -132.033 flat angles P-C4'-P energy: -79.072 tors. eta vs tors. theta energy: -182.666 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2137.808958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.808958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.672587 (E_RNA) where: Base-Base interactions energy: -1537.963 where: short stacking energy: -620.684 Base-Backbone interact. energy: -2.390 local terms energy: -604.319314 where: bonds (distance) C4'-P energy: -113.826 bonds (distance) P-C4' energy: -102.399 flat angles C4'-P-C4' energy: -129.134 flat angles P-C4'-P energy: -83.139 tors. eta vs tors. theta energy: -175.821 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: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2069.978879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.978879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.606952 (E_RNA) where: Base-Base interactions energy: -1489.225 where: short stacking energy: -648.576 Base-Backbone interact. energy: -0.072 local terms energy: -582.309895 where: bonds (distance) C4'-P energy: -80.086 bonds (distance) P-C4' energy: -108.809 flat angles C4'-P-C4' energy: -135.707 flat angles P-C4'-P energy: -88.757 tors. eta vs tors. theta energy: -168.951 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1985.300875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.300875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.263496 (E_RNA) where: Base-Base interactions energy: -1411.303 where: short stacking energy: -614.788 Base-Backbone interact. energy: -1.858 local terms energy: -575.102394 where: bonds (distance) C4'-P energy: -107.268 bonds (distance) P-C4' energy: -104.585 flat angles C4'-P-C4' energy: -125.088 flat angles P-C4'-P energy: -77.388 tors. eta vs tors. theta energy: -160.773 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1877.106735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.106735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.657641 (E_RNA) where: Base-Base interactions energy: -1353.852 where: short stacking energy: -551.437 Base-Backbone interact. energy: -1.877 local terms energy: -528.929451 where: bonds (distance) C4'-P energy: -87.407 bonds (distance) P-C4' energy: -109.916 flat angles C4'-P-C4' energy: -114.348 flat angles P-C4'-P energy: -67.183 tors. eta vs tors. theta energy: -150.076 Dist. restrs. and SS energy: 7.551 (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: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1749.643280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.643280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.128126 (E_RNA) where: Base-Base interactions energy: -1252.948 where: short stacking energy: -514.664 Base-Backbone interact. energy: -0.942 local terms energy: -503.237935 where: bonds (distance) C4'-P energy: -90.244 bonds (distance) P-C4' energy: -86.251 flat angles C4'-P-C4' energy: -118.176 flat angles P-C4'-P energy: -72.521 tors. eta vs tors. theta energy: -136.045 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: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1709.889396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.889396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.354254 (E_RNA) where: Base-Base interactions energy: -1230.818 where: short stacking energy: -488.338 Base-Backbone interact. energy: -0.921 local terms energy: -484.614426 where: bonds (distance) C4'-P energy: -82.323 bonds (distance) P-C4' energy: -91.591 flat angles C4'-P-C4' energy: -106.715 flat angles P-C4'-P energy: -68.209 tors. eta vs tors. theta energy: -135.777 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1657.824095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.824095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.004718 (E_RNA) where: Base-Base interactions energy: -1209.985 where: short stacking energy: -504.774 Base-Backbone interact. energy: 0.572 local terms energy: -456.591827 where: bonds (distance) C4'-P energy: -82.690 bonds (distance) P-C4' energy: -75.213 flat angles C4'-P-C4' energy: -99.127 flat angles P-C4'-P energy: -58.782 tors. eta vs tors. theta energy: -140.780 Dist. restrs. and SS energy: 8.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1496.276260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.276260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.494631 (E_RNA) where: Base-Base interactions energy: -1084.234 where: short stacking energy: -450.063 Base-Backbone interact. energy: 4.162 local terms energy: -425.422465 where: bonds (distance) C4'-P energy: -77.100 bonds (distance) P-C4' energy: -89.674 flat angles C4'-P-C4' energy: -91.832 flat angles P-C4'-P energy: -57.280 tors. eta vs tors. theta energy: -109.537 Dist. restrs. and SS energy: 9.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -2272.904361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.904361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.519633 (E_RNA) where: Base-Base interactions energy: -1651.077 where: short stacking energy: -664.864 Base-Backbone interact. energy: -5.119 local terms energy: -619.323764 where: bonds (distance) C4'-P energy: -101.991 bonds (distance) P-C4' energy: -112.508 flat angles C4'-P-C4' energy: -132.171 flat angles P-C4'-P energy: -91.956 tors. eta vs tors. theta energy: -180.698 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -2249.150467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.150467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.277778 (E_RNA) where: Base-Base interactions energy: -1638.858 where: short stacking energy: -657.586 Base-Backbone interact. energy: -2.236 local terms energy: -614.183058 where: bonds (distance) C4'-P energy: -94.238 bonds (distance) P-C4' energy: -124.876 flat angles C4'-P-C4' energy: -126.144 flat angles P-C4'-P energy: -87.397 tors. eta vs tors. theta energy: -181.527 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2148.166178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.166178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.443948 (E_RNA) where: Base-Base interactions energy: -1566.717 where: short stacking energy: -625.686 Base-Backbone interact. energy: -2.177 local terms energy: -586.549610 where: bonds (distance) C4'-P energy: -102.590 bonds (distance) P-C4' energy: -109.565 flat angles C4'-P-C4' energy: -128.979 flat angles P-C4'-P energy: -84.350 tors. eta vs tors. theta energy: -161.066 Dist. restrs. and SS energy: 7.278 (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: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2063.981928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.981928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.368678 (E_RNA) where: Base-Base interactions energy: -1491.763 where: short stacking energy: -626.164 Base-Backbone interact. energy: -1.910 local terms energy: -571.695338 where: bonds (distance) C4'-P energy: -98.606 bonds (distance) P-C4' energy: -97.592 flat angles C4'-P-C4' energy: -125.337 flat angles P-C4'-P energy: -80.968 tors. eta vs tors. theta energy: -169.192 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: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1958.894436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.894436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.266182 (E_RNA) where: Base-Base interactions energy: -1422.034 where: short stacking energy: -576.363 Base-Backbone interact. energy: 0.893 local terms energy: -541.125506 where: bonds (distance) C4'-P energy: -95.497 bonds (distance) P-C4' energy: -97.283 flat angles C4'-P-C4' energy: -120.009 flat angles P-C4'-P energy: -74.396 tors. eta vs tors. theta energy: -153.941 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1887.318386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.318386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.293089 (E_RNA) where: Base-Base interactions energy: -1357.727 where: short stacking energy: -555.451 Base-Backbone interact. energy: -1.296 local terms energy: -539.270386 where: bonds (distance) C4'-P energy: -88.615 bonds (distance) P-C4' energy: -107.396 flat angles C4'-P-C4' energy: -122.313 flat angles P-C4'-P energy: -71.330 tors. eta vs tors. theta energy: -149.616 Dist. restrs. and SS energy: 10.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1722.887837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.887837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.036853 (E_RNA) where: Base-Base interactions energy: -1285.142 where: short stacking energy: -519.815 Base-Backbone interact. energy: 5.407 local terms energy: -451.301097 where: bonds (distance) C4'-P energy: -86.298 bonds (distance) P-C4' energy: -79.215 flat angles C4'-P-C4' energy: -105.472 flat angles P-C4'-P energy: -53.784 tors. eta vs tors. theta energy: -126.533 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1695.305029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.305029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.090371 (E_RNA) where: Base-Base interactions energy: -1222.382 where: short stacking energy: -503.010 Base-Backbone interact. energy: -2.000 local terms energy: -483.707764 where: bonds (distance) C4'-P energy: -70.466 bonds (distance) P-C4' energy: -97.091 flat angles C4'-P-C4' energy: -108.412 flat angles P-C4'-P energy: -72.746 tors. eta vs tors. theta energy: -134.993 Dist. restrs. and SS energy: 12.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1588.898827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.898827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.210877 (E_RNA) where: Base-Base interactions energy: -1143.723 where: short stacking energy: -471.138 Base-Backbone interact. energy: 0.566 local terms energy: -451.053669 where: bonds (distance) C4'-P energy: -92.480 bonds (distance) P-C4' energy: -96.996 flat angles C4'-P-C4' energy: -92.516 flat angles P-C4'-P energy: -56.556 tors. eta vs tors. theta energy: -112.506 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1488.016686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.016686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.143989 (E_RNA) where: Base-Base interactions energy: -1065.965 where: short stacking energy: -431.244 Base-Backbone interact. energy: 1.422 local terms energy: -433.600998 where: bonds (distance) C4'-P energy: -72.314 bonds (distance) P-C4' energy: -96.529 flat angles C4'-P-C4' energy: -95.772 flat angles P-C4'-P energy: -61.385 tors. eta vs tors. theta energy: -107.601 Dist. restrs. and SS energy: 10.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2243.433515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.433515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.504541 (E_RNA) where: Base-Base interactions energy: -1611.957 where: short stacking energy: -674.983 Base-Backbone interact. energy: -1.977 local terms energy: -632.570674 where: bonds (distance) C4'-P energy: -112.638 bonds (distance) P-C4' energy: -107.237 flat angles C4'-P-C4' energy: -134.771 flat angles P-C4'-P energy: -87.251 tors. eta vs tors. theta energy: -190.673 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2213.663230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.663230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.747674 (E_RNA) where: Base-Base interactions energy: -1601.084 where: short stacking energy: -651.205 Base-Backbone interact. energy: -0.471 local terms energy: -617.192031 where: bonds (distance) C4'-P energy: -109.225 bonds (distance) P-C4' energy: -104.352 flat angles C4'-P-C4' energy: -129.841 flat angles P-C4'-P energy: -83.608 tors. eta vs tors. theta energy: -190.166 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2137.601587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.601587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.516533 (E_RNA) where: Base-Base interactions energy: -1547.113 where: short stacking energy: -626.551 Base-Backbone interact. energy: -2.736 local terms energy: -594.667508 where: bonds (distance) C4'-P energy: -99.881 bonds (distance) P-C4' energy: -111.444 flat angles C4'-P-C4' energy: -118.110 flat angles P-C4'-P energy: -86.623 tors. eta vs tors. theta energy: -178.609 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2058.227564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.227564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.671852 (E_RNA) where: Base-Base interactions energy: -1493.737 where: short stacking energy: -621.728 Base-Backbone interact. energy: -0.537 local terms energy: -565.397743 where: bonds (distance) C4'-P energy: -91.455 bonds (distance) P-C4' energy: -106.709 flat angles C4'-P-C4' energy: -115.676 flat angles P-C4'-P energy: -72.598 tors. eta vs tors. theta energy: -178.959 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1930.644366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.644366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.464961 (E_RNA) where: Base-Base interactions energy: -1402.582 where: short stacking energy: -569.775 Base-Backbone interact. energy: -3.292 local terms energy: -529.590978 where: bonds (distance) C4'-P energy: -100.584 bonds (distance) P-C4' energy: -87.772 flat angles C4'-P-C4' energy: -119.437 flat angles P-C4'-P energy: -73.975 tors. eta vs tors. theta energy: -147.823 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1912.278912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.278912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.697110 (E_RNA) where: Base-Base interactions energy: -1396.639 where: short stacking energy: -586.095 Base-Backbone interact. energy: 0.402 local terms energy: -518.460401 where: bonds (distance) C4'-P energy: -84.590 bonds (distance) P-C4' energy: -98.844 flat angles C4'-P-C4' energy: -120.823 flat angles P-C4'-P energy: -62.350 tors. eta vs tors. theta energy: -151.853 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1734.019347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.019347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.929089 (E_RNA) where: Base-Base interactions energy: -1255.436 where: short stacking energy: -531.175 Base-Backbone interact. energy: 4.122 local terms energy: -491.615802 where: bonds (distance) C4'-P energy: -79.977 bonds (distance) P-C4' energy: -92.351 flat angles C4'-P-C4' energy: -102.934 flat angles P-C4'-P energy: -73.573 tors. eta vs tors. theta energy: -142.780 Dist. restrs. and SS energy: 8.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1665.537209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.537209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.714701 (E_RNA) where: Base-Base interactions energy: -1200.132 where: short stacking energy: -492.618 Base-Backbone interact. energy: -1.263 local terms energy: -472.319298 where: bonds (distance) C4'-P energy: -88.563 bonds (distance) P-C4' energy: -83.420 flat angles C4'-P-C4' energy: -107.912 flat angles P-C4'-P energy: -67.749 tors. eta vs tors. theta energy: -124.675 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1598.648393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.648393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.739630 (E_RNA) where: Base-Base interactions energy: -1165.035 where: short stacking energy: -460.151 Base-Backbone interact. energy: -1.575 local terms energy: -440.130225 where: bonds (distance) C4'-P energy: -61.623 bonds (distance) P-C4' energy: -89.439 flat angles C4'-P-C4' energy: -101.495 flat angles P-C4'-P energy: -69.287 tors. eta vs tors. theta energy: -118.286 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1452.744975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.744975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.502071 (E_RNA) where: Base-Base interactions energy: -1056.628 where: short stacking energy: -435.179 Base-Backbone interact. energy: 2.744 local terms energy: -412.618093 where: bonds (distance) C4'-P energy: -71.487 bonds (distance) P-C4' energy: -100.615 flat angles C4'-P-C4' energy: -84.130 flat angles P-C4'-P energy: -64.192 tors. eta vs tors. theta energy: -92.194 Dist. restrs. and SS energy: 13.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2256.420369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.420369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.168621 (E_RNA) where: Base-Base interactions energy: -1642.994 where: short stacking energy: -670.224 Base-Backbone interact. energy: -1.807 local terms energy: -615.367167 where: bonds (distance) C4'-P energy: -106.302 bonds (distance) P-C4' energy: -118.415 flat angles C4'-P-C4' energy: -127.101 flat angles P-C4'-P energy: -75.828 tors. eta vs tors. theta energy: -187.721 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: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -2197.804518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.804518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.019384 (E_RNA) where: Base-Base interactions energy: -1587.514 where: short stacking energy: -639.819 Base-Backbone interact. energy: -2.667 local terms energy: -612.838432 where: bonds (distance) C4'-P energy: -106.347 bonds (distance) P-C4' energy: -117.359 flat angles C4'-P-C4' energy: -122.799 flat angles P-C4'-P energy: -90.852 tors. eta vs tors. theta energy: -175.481 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2141.716366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.716366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.915759 (E_RNA) where: Base-Base interactions energy: -1525.559 where: short stacking energy: -633.341 Base-Backbone interact. energy: -2.847 local terms energy: -621.510090 where: bonds (distance) C4'-P energy: -114.341 bonds (distance) P-C4' energy: -121.455 flat angles C4'-P-C4' energy: -129.302 flat angles P-C4'-P energy: -84.787 tors. eta vs tors. theta energy: -171.626 Dist. restrs. and SS energy: 8.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2056.160270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.160270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.131500 (E_RNA) where: Base-Base interactions energy: -1483.629 where: short stacking energy: -617.108 Base-Backbone interact. energy: -0.855 local terms energy: -574.647355 where: bonds (distance) C4'-P energy: -103.479 bonds (distance) P-C4' energy: -104.856 flat angles C4'-P-C4' energy: -115.143 flat angles P-C4'-P energy: -82.887 tors. eta vs tors. theta energy: -168.282 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1907.505573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.505573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.605008 (E_RNA) where: Base-Base interactions energy: -1387.801 where: short stacking energy: -541.278 Base-Backbone interact. energy: -1.340 local terms energy: -522.463753 where: bonds (distance) C4'-P energy: -88.818 bonds (distance) P-C4' energy: -110.354 flat angles C4'-P-C4' energy: -109.334 flat angles P-C4'-P energy: -78.407 tors. eta vs tors. theta energy: -135.551 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: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1916.555070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.555070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.849671 (E_RNA) where: Base-Base interactions energy: -1371.383 where: short stacking energy: -567.481 Base-Backbone interact. energy: -1.557 local terms energy: -546.909172 where: bonds (distance) C4'-P energy: -97.118 bonds (distance) P-C4' energy: -111.502 flat angles C4'-P-C4' energy: -118.030 flat angles P-C4'-P energy: -72.385 tors. eta vs tors. theta energy: -147.874 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1739.015237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.015237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.851403 (E_RNA) where: Base-Base interactions energy: -1227.812 where: short stacking energy: -506.225 Base-Backbone interact. energy: -1.816 local terms energy: -519.222980 where: bonds (distance) C4'-P energy: -105.088 bonds (distance) P-C4' energy: -108.702 flat angles C4'-P-C4' energy: -111.158 flat angles P-C4'-P energy: -69.287 tors. eta vs tors. theta energy: -124.988 Dist. restrs. and SS energy: 9.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1661.294701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.294701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.666423 (E_RNA) where: Base-Base interactions energy: -1156.290 where: short stacking energy: -502.232 Base-Backbone interact. energy: -1.839 local terms energy: -514.537875 where: bonds (distance) C4'-P energy: -98.647 bonds (distance) P-C4' energy: -106.482 flat angles C4'-P-C4' energy: -110.831 flat angles P-C4'-P energy: -59.937 tors. eta vs tors. theta energy: -138.640 Dist. restrs. and SS energy: 11.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1615.490881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.490881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.139734 (E_RNA) where: Base-Base interactions energy: -1159.696 where: short stacking energy: -471.899 Base-Backbone interact. energy: -0.430 local terms energy: -459.013950 where: bonds (distance) C4'-P energy: -84.619 bonds (distance) P-C4' energy: -92.866 flat angles C4'-P-C4' energy: -102.370 flat angles P-C4'-P energy: -78.886 tors. eta vs tors. theta energy: -100.272 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1432.741533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.741533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.477309 (E_RNA) where: Base-Base interactions energy: -1037.945 where: short stacking energy: -416.099 Base-Backbone interact. energy: -0.916 local terms energy: -403.616171 where: bonds (distance) C4'-P energy: -81.239 bonds (distance) P-C4' energy: -79.037 flat angles C4'-P-C4' energy: -92.779 flat angles P-C4'-P energy: -57.619 tors. eta vs tors. theta energy: -92.942 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: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2262.024191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.024191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.041790 (E_RNA) where: Base-Base interactions energy: -1638.162 where: short stacking energy: -668.354 Base-Backbone interact. energy: -1.479 local terms energy: -626.400177 where: bonds (distance) C4'-P energy: -103.820 bonds (distance) P-C4' energy: -107.924 flat angles C4'-P-C4' energy: -136.075 flat angles P-C4'-P energy: -90.375 tors. eta vs tors. theta energy: -188.206 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -2224.414380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.414380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.986162 (E_RNA) where: Base-Base interactions energy: -1618.338 where: short stacking energy: -643.440 Base-Backbone interact. energy: -1.886 local terms energy: -609.762186 where: bonds (distance) C4'-P energy: -108.115 bonds (distance) P-C4' energy: -107.428 flat angles C4'-P-C4' energy: -134.154 flat angles P-C4'-P energy: -80.597 tors. eta vs tors. theta energy: -179.468 Dist. restrs. and SS energy: 5.572 (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: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2131.642645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.642645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.482041 (E_RNA) where: Base-Base interactions energy: -1546.944 where: short stacking energy: -613.955 Base-Backbone interact. energy: -2.805 local terms energy: -587.733273 where: bonds (distance) C4'-P energy: -95.510 bonds (distance) P-C4' energy: -103.723 flat angles C4'-P-C4' energy: -132.601 flat angles P-C4'-P energy: -85.713 tors. eta vs tors. theta energy: -170.187 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2059.747466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.747466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.946456 (E_RNA) where: Base-Base interactions energy: -1490.162 where: short stacking energy: -609.470 Base-Backbone interact. energy: 4.495 local terms energy: -577.279195 where: bonds (distance) C4'-P energy: -100.396 bonds (distance) P-C4' energy: -106.439 flat angles C4'-P-C4' energy: -125.332 flat angles P-C4'-P energy: -87.025 tors. eta vs tors. theta energy: -158.087 Dist. restrs. and SS energy: 3.199 (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: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1972.213519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.213519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.890170 (E_RNA) where: Base-Base interactions energy: -1424.607 where: short stacking energy: -575.554 Base-Backbone interact. energy: 0.881 local terms energy: -551.164658 where: bonds (distance) C4'-P energy: -99.843 bonds (distance) P-C4' energy: -86.433 flat angles C4'-P-C4' energy: -121.122 flat angles P-C4'-P energy: -85.177 tors. eta vs tors. theta energy: -158.589 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: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1917.763108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.763108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.384897 (E_RNA) where: Base-Base interactions energy: -1400.078 where: short stacking energy: -579.895 Base-Backbone interact. energy: -0.406 local terms energy: -520.900726 where: bonds (distance) C4'-P energy: -85.291 bonds (distance) P-C4' energy: -108.607 flat angles C4'-P-C4' energy: -101.245 flat angles P-C4'-P energy: -74.714 tors. eta vs tors. theta energy: -151.044 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1702.112481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.112481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.747632 (E_RNA) where: Base-Base interactions energy: -1216.561 where: short stacking energy: -514.083 Base-Backbone interact. energy: -2.337 local terms energy: -493.849098 where: bonds (distance) C4'-P energy: -107.057 bonds (distance) P-C4' energy: -95.031 flat angles C4'-P-C4' energy: -99.408 flat angles P-C4'-P energy: -60.894 tors. eta vs tors. theta energy: -131.458 Dist. restrs. and SS energy: 10.635 (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: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1695.119082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.119082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.009019 (E_RNA) where: Base-Base interactions energy: -1218.088 where: short stacking energy: -495.957 Base-Backbone interact. energy: 1.675 local terms energy: -485.596014 where: bonds (distance) C4'-P energy: -83.864 bonds (distance) P-C4' energy: -89.081 flat angles C4'-P-C4' energy: -112.200 flat angles P-C4'-P energy: -73.260 tors. eta vs tors. theta energy: -127.191 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1633.963967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.963967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.695791 (E_RNA) where: Base-Base interactions energy: -1194.278 where: short stacking energy: -480.517 Base-Backbone interact. energy: -2.574 local terms energy: -441.842946 where: bonds (distance) C4'-P energy: -76.999 bonds (distance) P-C4' energy: -85.397 flat angles C4'-P-C4' energy: -90.514 flat angles P-C4'-P energy: -76.521 tors. eta vs tors. theta energy: -112.412 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: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1498.346571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.346571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.057662 (E_RNA) where: Base-Base interactions energy: -1077.488 where: short stacking energy: -458.016 Base-Backbone interact. energy: -1.209 local terms energy: -432.360654 where: bonds (distance) C4'-P energy: -73.065 bonds (distance) P-C4' energy: -98.039 flat angles C4'-P-C4' energy: -98.462 flat angles P-C4'-P energy: -68.668 tors. eta vs tors. theta energy: -94.127 Dist. restrs. and SS energy: 12.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2264.753148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.753148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.288558 (E_RNA) where: Base-Base interactions energy: -1640.660 where: short stacking energy: -649.997 Base-Backbone interact. energy: -2.526 local terms energy: -623.101692 where: bonds (distance) C4'-P energy: -113.800 bonds (distance) P-C4' energy: -113.155 flat angles C4'-P-C4' energy: -129.048 flat angles P-C4'-P energy: -85.362 tors. eta vs tors. theta energy: -181.737 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: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -2193.593067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.593067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.665020 (E_RNA) where: Base-Base interactions energy: -1571.813 where: short stacking energy: -663.443 Base-Backbone interact. energy: -2.741 local terms energy: -625.111172 where: bonds (distance) C4'-P energy: -111.437 bonds (distance) P-C4' energy: -123.925 flat angles C4'-P-C4' energy: -132.728 flat angles P-C4'-P energy: -83.541 tors. eta vs tors. theta energy: -173.481 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2167.945632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.945632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.541671 (E_RNA) where: Base-Base interactions energy: -1575.771 where: short stacking energy: -652.932 Base-Backbone interact. energy: -2.875 local terms energy: -592.895598 where: bonds (distance) C4'-P energy: -100.311 bonds (distance) P-C4' energy: -121.062 flat angles C4'-P-C4' energy: -108.414 flat angles P-C4'-P energy: -86.991 tors. eta vs tors. theta energy: -176.119 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2052.739070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.739070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.596985 (E_RNA) where: Base-Base interactions energy: -1462.776 where: short stacking energy: -610.273 Base-Backbone interact. energy: -1.631 local terms energy: -590.190329 where: bonds (distance) C4'-P energy: -102.502 bonds (distance) P-C4' energy: -114.091 flat angles C4'-P-C4' energy: -129.235 flat angles P-C4'-P energy: -83.308 tors. eta vs tors. theta energy: -161.053 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: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1930.182393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.182393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.216447 (E_RNA) where: Base-Base interactions energy: -1387.389 where: short stacking energy: -564.650 Base-Backbone interact. energy: -1.776 local terms energy: -550.051711 where: bonds (distance) C4'-P energy: -109.393 bonds (distance) P-C4' energy: -85.525 flat angles C4'-P-C4' energy: -121.349 flat angles P-C4'-P energy: -81.902 tors. eta vs tors. theta energy: -151.883 Dist. restrs. and SS energy: 9.034 (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: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1931.153851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.153851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.135611 (E_RNA) where: Base-Base interactions energy: -1401.039 where: short stacking energy: -566.907 Base-Backbone interact. energy: -2.603 local terms energy: -529.494416 where: bonds (distance) C4'-P energy: -91.322 bonds (distance) P-C4' energy: -93.399 flat angles C4'-P-C4' energy: -115.572 flat angles P-C4'-P energy: -83.082 tors. eta vs tors. theta energy: -146.121 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1716.011339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.011339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.431349 (E_RNA) where: Base-Base interactions energy: -1210.399 where: short stacking energy: -527.527 Base-Backbone interact. energy: 1.782 local terms energy: -513.813659 where: bonds (distance) C4'-P energy: -80.979 bonds (distance) P-C4' energy: -102.816 flat angles C4'-P-C4' energy: -112.451 flat angles P-C4'-P energy: -74.072 tors. eta vs tors. theta energy: -143.496 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: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1690.858152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.858152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.366582 (E_RNA) where: Base-Base interactions energy: -1246.428 where: short stacking energy: -516.224 Base-Backbone interact. energy: -1.664 local terms energy: -445.275044 where: bonds (distance) C4'-P energy: -73.655 bonds (distance) P-C4' energy: -89.701 flat angles C4'-P-C4' energy: -99.149 flat angles P-C4'-P energy: -58.420 tors. eta vs tors. theta energy: -124.351 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: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1634.324131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.324131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.672252 (E_RNA) where: Base-Base interactions energy: -1163.245 where: short stacking energy: -481.647 Base-Backbone interact. energy: 2.191 local terms energy: -478.617749 where: bonds (distance) C4'-P energy: -97.890 bonds (distance) P-C4' energy: -102.095 flat angles C4'-P-C4' energy: -108.636 flat angles P-C4'-P energy: -67.640 tors. eta vs tors. theta energy: -102.357 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: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1450.458959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.458959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.549502 (E_RNA) where: Base-Base interactions energy: -1038.513 where: short stacking energy: -422.830 Base-Backbone interact. energy: -1.664 local terms energy: -421.372595 where: bonds (distance) C4'-P energy: -97.627 bonds (distance) P-C4' energy: -74.990 flat angles C4'-P-C4' energy: -80.483 flat angles P-C4'-P energy: -72.306 tors. eta vs tors. theta energy: -95.966 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: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2256.832166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.832166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.224431 (E_RNA) where: Base-Base interactions energy: -1648.117 where: short stacking energy: -662.628 Base-Backbone interact. energy: -2.187 local terms energy: -608.919792 where: bonds (distance) C4'-P energy: -110.318 bonds (distance) P-C4' energy: -104.308 flat angles C4'-P-C4' energy: -136.718 flat angles P-C4'-P energy: -80.778 tors. eta vs tors. theta energy: -176.798 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: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2187.714991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.714991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.201444 (E_RNA) where: Base-Base interactions energy: -1581.791 where: short stacking energy: -660.730 Base-Backbone interact. energy: -0.991 local terms energy: -610.420005 where: bonds (distance) C4'-P energy: -113.832 bonds (distance) P-C4' energy: -110.144 flat angles C4'-P-C4' energy: -119.642 flat angles P-C4'-P energy: -85.656 tors. eta vs tors. theta energy: -181.146 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: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2183.490699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.490699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.562351 (E_RNA) where: Base-Base interactions energy: -1582.663 where: short stacking energy: -632.777 Base-Backbone interact. energy: -1.980 local terms energy: -604.920159 where: bonds (distance) C4'-P energy: -98.780 bonds (distance) P-C4' energy: -107.929 flat angles C4'-P-C4' energy: -127.071 flat angles P-C4'-P energy: -87.505 tors. eta vs tors. theta energy: -183.635 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2057.948281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.948281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.972469 (E_RNA) where: Base-Base interactions energy: -1484.164 where: short stacking energy: -624.254 Base-Backbone interact. energy: -0.001 local terms energy: -576.807353 where: bonds (distance) C4'-P energy: -95.323 bonds (distance) P-C4' energy: -97.582 flat angles C4'-P-C4' energy: -132.275 flat angles P-C4'-P energy: -91.748 tors. eta vs tors. theta energy: -159.879 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: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1962.201943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.201943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.357904 (E_RNA) where: Base-Base interactions energy: -1413.559 where: short stacking energy: -570.848 Base-Backbone interact. energy: -2.309 local terms energy: -549.490472 where: bonds (distance) C4'-P energy: -101.407 bonds (distance) P-C4' energy: -95.475 flat angles C4'-P-C4' energy: -111.951 flat angles P-C4'-P energy: -85.117 tors. eta vs tors. theta energy: -155.539 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1915.590957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.590957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.863977 (E_RNA) where: Base-Base interactions energy: -1393.397 where: short stacking energy: -563.366 Base-Backbone interact. energy: 0.558 local terms energy: -526.024569 where: bonds (distance) C4'-P energy: -90.131 bonds (distance) P-C4' energy: -90.015 flat angles C4'-P-C4' energy: -107.064 flat angles P-C4'-P energy: -85.470 tors. eta vs tors. theta energy: -153.344 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1757.295155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.295155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.613737 (E_RNA) where: Base-Base interactions energy: -1251.182 where: short stacking energy: -506.437 Base-Backbone interact. energy: -0.167 local terms energy: -511.264760 where: bonds (distance) C4'-P energy: -91.997 bonds (distance) P-C4' energy: -109.695 flat angles C4'-P-C4' energy: -102.372 flat angles P-C4'-P energy: -75.595 tors. eta vs tors. theta energy: -131.606 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1694.941229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.941229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.277294 (E_RNA) where: Base-Base interactions energy: -1209.936 where: short stacking energy: -517.350 Base-Backbone interact. energy: -0.578 local terms energy: -495.763812 where: bonds (distance) C4'-P energy: -100.005 bonds (distance) P-C4' energy: -97.967 flat angles C4'-P-C4' energy: -106.723 flat angles P-C4'-P energy: -61.934 tors. eta vs tors. theta energy: -129.135 Dist. restrs. and SS energy: 11.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1662.274243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.274243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.570357 (E_RNA) where: Base-Base interactions energy: -1215.375 where: short stacking energy: -485.996 Base-Backbone interact. energy: -0.398 local terms energy: -450.796927 where: bonds (distance) C4'-P energy: -75.731 bonds (distance) P-C4' energy: -95.432 flat angles C4'-P-C4' energy: -98.291 flat angles P-C4'-P energy: -54.362 tors. eta vs tors. theta energy: -126.982 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: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1488.635486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.635486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.301665 (E_RNA) where: Base-Base interactions energy: -1068.275 where: short stacking energy: -429.966 Base-Backbone interact. energy: -0.662 local terms energy: -431.364306 where: bonds (distance) C4'-P energy: -85.217 bonds (distance) P-C4' energy: -97.232 flat angles C4'-P-C4' energy: -83.738 flat angles P-C4'-P energy: -69.105 tors. eta vs tors. theta energy: -96.072 Dist. restrs. and SS energy: 11.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -2253.144148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.144148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.879928 (E_RNA) where: Base-Base interactions energy: -1628.008 where: short stacking energy: -664.334 Base-Backbone interact. energy: -2.019 local terms energy: -626.852610 where: bonds (distance) C4'-P energy: -100.924 bonds (distance) P-C4' energy: -121.736 flat angles C4'-P-C4' energy: -130.963 flat angles P-C4'-P energy: -91.361 tors. eta vs tors. theta energy: -181.868 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -2190.643736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.643736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.649294 (E_RNA) where: Base-Base interactions energy: -1610.497 where: short stacking energy: -648.280 Base-Backbone interact. energy: -3.257 local terms energy: -582.895339 where: bonds (distance) C4'-P energy: -95.590 bonds (distance) P-C4' energy: -109.102 flat angles C4'-P-C4' energy: -128.777 flat angles P-C4'-P energy: -79.021 tors. eta vs tors. theta energy: -170.406 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2167.972306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.972306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.862816 (E_RNA) where: Base-Base interactions energy: -1567.690 where: short stacking energy: -634.939 Base-Backbone interact. energy: -0.898 local terms energy: -605.274040 where: bonds (distance) C4'-P energy: -110.610 bonds (distance) P-C4' energy: -113.482 flat angles C4'-P-C4' energy: -120.938 flat angles P-C4'-P energy: -91.666 tors. eta vs tors. theta energy: -168.579 Dist. restrs. and SS energy: 5.891 (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: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2064.561085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.561085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.991873 (E_RNA) where: Base-Base interactions energy: -1481.665 where: short stacking energy: -619.485 Base-Backbone interact. energy: -2.815 local terms energy: -581.512128 where: bonds (distance) C4'-P energy: -92.474 bonds (distance) P-C4' energy: -114.447 flat angles C4'-P-C4' energy: -121.374 flat angles P-C4'-P energy: -80.231 tors. eta vs tors. theta energy: -172.986 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: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1955.210030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.210030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.788750 (E_RNA) where: Base-Base interactions energy: -1412.002 where: short stacking energy: -589.427 Base-Backbone interact. energy: -0.644 local terms energy: -547.142359 where: bonds (distance) C4'-P energy: -108.407 bonds (distance) P-C4' energy: -95.780 flat angles C4'-P-C4' energy: -121.956 flat angles P-C4'-P energy: -70.489 tors. eta vs tors. theta energy: -150.511 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: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1967.075094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.075094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.654805 (E_RNA) where: Base-Base interactions energy: -1407.131 where: short stacking energy: -574.290 Base-Backbone interact. energy: -1.028 local terms energy: -561.496006 where: bonds (distance) C4'-P energy: -107.789 bonds (distance) P-C4' energy: -106.587 flat angles C4'-P-C4' energy: -114.897 flat angles P-C4'-P energy: -78.453 tors. eta vs tors. theta energy: -153.771 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1753.641505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.641505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.400191 (E_RNA) where: Base-Base interactions energy: -1290.746 where: short stacking energy: -523.973 Base-Backbone interact. energy: -2.164 local terms energy: -462.490855 where: bonds (distance) C4'-P energy: -74.183 bonds (distance) P-C4' energy: -92.476 flat angles C4'-P-C4' energy: -106.718 flat angles P-C4'-P energy: -61.437 tors. eta vs tors. theta energy: -127.677 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: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1690.550865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.550865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.064331 (E_RNA) where: Base-Base interactions energy: -1197.720 where: short stacking energy: -492.658 Base-Backbone interact. energy: -0.506 local terms energy: -501.838504 where: bonds (distance) C4'-P energy: -103.718 bonds (distance) P-C4' energy: -97.250 flat angles C4'-P-C4' energy: -100.177 flat angles P-C4'-P energy: -74.324 tors. eta vs tors. theta energy: -126.370 Dist. restrs. and SS energy: 9.513 (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: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1648.143163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.143163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.172109 (E_RNA) where: Base-Base interactions energy: -1181.211 where: short stacking energy: -481.595 Base-Backbone interact. energy: 0.989 local terms energy: -473.950795 where: bonds (distance) C4'-P energy: -85.635 bonds (distance) P-C4' energy: -100.668 flat angles C4'-P-C4' energy: -116.334 flat angles P-C4'-P energy: -61.431 tors. eta vs tors. theta energy: -109.883 Dist. restrs. and SS energy: 6.029 (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: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1448.376475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.376475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.049422 (E_RNA) where: Base-Base interactions energy: -1062.170 where: short stacking energy: -459.942 Base-Backbone interact. energy: -1.854 local terms energy: -399.025109 where: bonds (distance) C4'-P energy: -63.325 bonds (distance) P-C4' energy: -87.350 flat angles C4'-P-C4' energy: -86.047 flat angles P-C4'-P energy: -58.578 tors. eta vs tors. theta energy: -103.726 Dist. restrs. and SS energy: 14.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2244.477325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.477325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.241076 (E_RNA) where: Base-Base interactions energy: -1597.036 where: short stacking energy: -646.691 Base-Backbone interact. energy: -3.300 local terms energy: -646.904982 where: bonds (distance) C4'-P energy: -112.517 bonds (distance) P-C4' energy: -124.012 flat angles C4'-P-C4' energy: -136.620 flat angles P-C4'-P energy: -84.145 tors. eta vs tors. theta energy: -189.610 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -2181.171276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.171276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.040980 (E_RNA) where: Base-Base interactions energy: -1568.674 where: short stacking energy: -640.742 Base-Backbone interact. energy: -1.683 local terms energy: -617.683887 where: bonds (distance) C4'-P energy: -113.895 bonds (distance) P-C4' energy: -108.997 flat angles C4'-P-C4' energy: -126.336 flat angles P-C4'-P energy: -89.874 tors. eta vs tors. theta energy: -178.581 Dist. restrs. and SS energy: 6.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2185.759180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.759180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.115814 (E_RNA) where: Base-Base interactions energy: -1596.950 where: short stacking energy: -627.331 Base-Backbone interact. energy: -0.626 local terms energy: -592.540011 where: bonds (distance) C4'-P energy: -96.743 bonds (distance) P-C4' energy: -105.335 flat angles C4'-P-C4' energy: -124.282 flat angles P-C4'-P energy: -85.515 tors. eta vs tors. theta energy: -180.665 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2050.364335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.364335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.378273 (E_RNA) where: Base-Base interactions energy: -1479.546 where: short stacking energy: -619.351 Base-Backbone interact. energy: -2.247 local terms energy: -570.584615 where: bonds (distance) C4'-P energy: -97.836 bonds (distance) P-C4' energy: -100.968 flat angles C4'-P-C4' energy: -118.112 flat angles P-C4'-P energy: -85.426 tors. eta vs tors. theta energy: -168.242 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1974.501510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.501510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.796367 (E_RNA) where: Base-Base interactions energy: -1413.910 where: short stacking energy: -580.816 Base-Backbone interact. energy: 1.391 local terms energy: -564.276896 where: bonds (distance) C4'-P energy: -90.350 bonds (distance) P-C4' energy: -95.823 flat angles C4'-P-C4' energy: -129.793 flat angles P-C4'-P energy: -84.324 tors. eta vs tors. theta energy: -163.986 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1926.312623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.312623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.634421 (E_RNA) where: Base-Base interactions energy: -1372.102 where: short stacking energy: -583.340 Base-Backbone interact. energy: -1.704 local terms energy: -558.828359 where: bonds (distance) C4'-P energy: -102.702 bonds (distance) P-C4' energy: -105.334 flat angles C4'-P-C4' energy: -115.228 flat angles P-C4'-P energy: -85.190 tors. eta vs tors. theta energy: -150.374 Dist. restrs. and SS energy: 6.322 (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: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1775.253466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.253466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.987972 (E_RNA) where: Base-Base interactions energy: -1294.443 where: short stacking energy: -542.380 Base-Backbone interact. energy: -0.683 local terms energy: -482.861232 where: bonds (distance) C4'-P energy: -80.192 bonds (distance) P-C4' energy: -84.886 flat angles C4'-P-C4' energy: -111.739 flat angles P-C4'-P energy: -64.947 tors. eta vs tors. theta energy: -141.096 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1663.369434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.369434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.634149 (E_RNA) where: Base-Base interactions energy: -1193.327 where: short stacking energy: -491.434 Base-Backbone interact. energy: 1.207 local terms energy: -486.514192 where: bonds (distance) C4'-P energy: -90.648 bonds (distance) P-C4' energy: -101.641 flat angles C4'-P-C4' energy: -108.052 flat angles P-C4'-P energy: -66.529 tors. eta vs tors. theta energy: -119.644 Dist. restrs. and SS energy: 15.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1672.194311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.194311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.756203 (E_RNA) where: Base-Base interactions energy: -1216.942 where: short stacking energy: -503.947 Base-Backbone interact. energy: 0.696 local terms energy: -462.509607 where: bonds (distance) C4'-P energy: -79.434 bonds (distance) P-C4' energy: -97.140 flat angles C4'-P-C4' energy: -98.185 flat angles P-C4'-P energy: -62.375 tors. eta vs tors. theta energy: -125.376 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1419.106282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.106282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.133872 (E_RNA) where: Base-Base interactions energy: -1012.644 where: short stacking energy: -407.179 Base-Backbone interact. energy: 1.374 local terms energy: -420.863830 where: bonds (distance) C4'-P energy: -86.991 bonds (distance) P-C4' energy: -86.321 flat angles C4'-P-C4' energy: -85.330 flat angles P-C4'-P energy: -72.274 tors. eta vs tors. theta energy: -89.948 Dist. restrs. and SS energy: 13.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -2261.909673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.909673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.363479 (E_RNA) where: Base-Base interactions energy: -1624.706 where: short stacking energy: -657.030 Base-Backbone interact. energy: -3.192 local terms energy: -636.464998 where: bonds (distance) C4'-P energy: -115.502 bonds (distance) P-C4' energy: -118.883 flat angles C4'-P-C4' energy: -134.978 flat angles P-C4'-P energy: -87.910 tors. eta vs tors. theta energy: -179.192 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: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -2175.178635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.178635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.594005 (E_RNA) where: Base-Base interactions energy: -1581.988 where: short stacking energy: -649.819 Base-Backbone interact. energy: -2.379 local terms energy: -598.226899 where: bonds (distance) C4'-P energy: -121.976 bonds (distance) P-C4' energy: -111.464 flat angles C4'-P-C4' energy: -120.632 flat angles P-C4'-P energy: -76.458 tors. eta vs tors. theta energy: -167.697 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2169.846303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.846303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.155575 (E_RNA) where: Base-Base interactions energy: -1579.914 where: short stacking energy: -660.379 Base-Backbone interact. energy: -3.080 local terms energy: -593.161519 where: bonds (distance) C4'-P energy: -91.309 bonds (distance) P-C4' energy: -107.423 flat angles C4'-P-C4' energy: -130.476 flat angles P-C4'-P energy: -88.216 tors. eta vs tors. theta energy: -175.738 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: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2058.300146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.300146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.808216 (E_RNA) where: Base-Base interactions energy: -1475.101 where: short stacking energy: -612.018 Base-Backbone interact. energy: -2.065 local terms energy: -585.641986 where: bonds (distance) C4'-P energy: -112.161 bonds (distance) P-C4' energy: -99.494 flat angles C4'-P-C4' energy: -115.598 flat angles P-C4'-P energy: -82.777 tors. eta vs tors. theta energy: -175.611 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: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1990.631848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.631848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.783827 (E_RNA) where: Base-Base interactions energy: -1445.697 where: short stacking energy: -607.038 Base-Backbone interact. energy: -1.815 local terms energy: -548.271482 where: bonds (distance) C4'-P energy: -99.417 bonds (distance) P-C4' energy: -99.141 flat angles C4'-P-C4' energy: -118.205 flat angles P-C4'-P energy: -70.621 tors. eta vs tors. theta energy: -160.888 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1906.879181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.879181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.092168 (E_RNA) where: Base-Base interactions energy: -1402.814 where: short stacking energy: -595.027 Base-Backbone interact. energy: -1.142 local terms energy: -509.136085 where: bonds (distance) C4'-P energy: -94.147 bonds (distance) P-C4' energy: -99.477 flat angles C4'-P-C4' energy: -112.508 flat angles P-C4'-P energy: -55.931 tors. eta vs tors. theta energy: -147.074 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: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1797.043297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.043297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.924596 (E_RNA) where: Base-Base interactions energy: -1307.956 where: short stacking energy: -555.211 Base-Backbone interact. energy: -2.536 local terms energy: -489.432539 where: bonds (distance) C4'-P energy: -90.150 bonds (distance) P-C4' energy: -92.048 flat angles C4'-P-C4' energy: -110.137 flat angles P-C4'-P energy: -63.419 tors. eta vs tors. theta energy: -133.679 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1747.651298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.651298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.783207 (E_RNA) where: Base-Base interactions energy: -1282.768 where: short stacking energy: -519.119 Base-Backbone interact. energy: -1.621 local terms energy: -468.394521 where: bonds (distance) C4'-P energy: -77.479 bonds (distance) P-C4' energy: -86.985 flat angles C4'-P-C4' energy: -105.727 flat angles P-C4'-P energy: -59.580 tors. eta vs tors. theta energy: -138.623 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: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1692.840656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.840656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.218014 (E_RNA) where: Base-Base interactions energy: -1204.598 where: short stacking energy: -521.358 Base-Backbone interact. energy: -0.197 local terms energy: -490.422459 where: bonds (distance) C4'-P energy: -86.477 bonds (distance) P-C4' energy: -91.182 flat angles C4'-P-C4' energy: -115.158 flat angles P-C4'-P energy: -63.037 tors. eta vs tors. theta energy: -134.569 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: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1441.566851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.566851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.229445 (E_RNA) where: Base-Base interactions energy: -1042.537 where: short stacking energy: -436.118 Base-Backbone interact. energy: -0.035 local terms energy: -409.657644 where: bonds (distance) C4'-P energy: -65.295 bonds (distance) P-C4' energy: -89.405 flat angles C4'-P-C4' energy: -97.498 flat angles P-C4'-P energy: -66.039 tors. eta vs tors. theta energy: -91.420 Dist. restrs. and SS energy: 10.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2244.465516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.465516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.509994 (E_RNA) where: Base-Base interactions energy: -1636.258 where: short stacking energy: -651.080 Base-Backbone interact. energy: -2.501 local terms energy: -608.751836 where: bonds (distance) C4'-P energy: -105.735 bonds (distance) P-C4' energy: -117.768 flat angles C4'-P-C4' energy: -127.398 flat angles P-C4'-P energy: -81.813 tors. eta vs tors. theta energy: -176.038 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -2199.258635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.258635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.434519 (E_RNA) where: Base-Base interactions energy: -1606.557 where: short stacking energy: -647.519 Base-Backbone interact. energy: 4.206 local terms energy: -602.084122 where: bonds (distance) C4'-P energy: -94.174 bonds (distance) P-C4' energy: -110.481 flat angles C4'-P-C4' energy: -130.707 flat angles P-C4'-P energy: -89.031 tors. eta vs tors. theta energy: -177.691 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2184.944841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.944841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.731602 (E_RNA) where: Base-Base interactions energy: -1590.451 where: short stacking energy: -658.374 Base-Backbone interact. energy: 1.406 local terms energy: -601.686796 where: bonds (distance) C4'-P energy: -108.336 bonds (distance) P-C4' energy: -111.399 flat angles C4'-P-C4' energy: -129.039 flat angles P-C4'-P energy: -78.744 tors. eta vs tors. theta energy: -174.170 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2078.166089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.166089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.260838 (E_RNA) where: Base-Base interactions energy: -1514.320 where: short stacking energy: -642.271 Base-Backbone interact. energy: 0.557 local terms energy: -567.497916 where: bonds (distance) C4'-P energy: -88.785 bonds (distance) P-C4' energy: -97.873 flat angles C4'-P-C4' energy: -123.675 flat angles P-C4'-P energy: -78.713 tors. eta vs tors. theta energy: -178.452 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1940.127980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.127980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.673811 (E_RNA) where: Base-Base interactions energy: -1429.224 where: short stacking energy: -601.830 Base-Backbone interact. energy: -1.708 local terms energy: -511.742448 where: bonds (distance) C4'-P energy: -89.111 bonds (distance) P-C4' energy: -91.037 flat angles C4'-P-C4' energy: -113.909 flat angles P-C4'-P energy: -67.821 tors. eta vs tors. theta energy: -149.864 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: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1926.939122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.939122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.486213 (E_RNA) where: Base-Base interactions energy: -1408.405 where: short stacking energy: -590.530 Base-Backbone interact. energy: -1.792 local terms energy: -521.289219 where: bonds (distance) C4'-P energy: -93.324 bonds (distance) P-C4' energy: -93.693 flat angles C4'-P-C4' energy: -113.701 flat angles P-C4'-P energy: -73.775 tors. eta vs tors. theta energy: -146.796 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: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1793.550188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.550188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.678729 (E_RNA) where: Base-Base interactions energy: -1273.079 where: short stacking energy: -525.972 Base-Backbone interact. energy: 0.723 local terms energy: -527.322998 where: bonds (distance) C4'-P energy: -101.428 bonds (distance) P-C4' energy: -100.581 flat angles C4'-P-C4' energy: -109.239 flat angles P-C4'-P energy: -72.783 tors. eta vs tors. theta energy: -143.292 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1746.144627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.144627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.720943 (E_RNA) where: Base-Base interactions energy: -1267.843 where: short stacking energy: -518.488 Base-Backbone interact. energy: -0.354 local terms energy: -481.523185 where: bonds (distance) C4'-P energy: -85.644 bonds (distance) P-C4' energy: -92.373 flat angles C4'-P-C4' energy: -107.155 flat angles P-C4'-P energy: -70.281 tors. eta vs tors. theta energy: -126.070 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: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1683.123169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.123169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.229758 (E_RNA) where: Base-Base interactions energy: -1212.362 where: short stacking energy: -524.161 Base-Backbone interact. energy: -0.634 local terms energy: -475.234526 where: bonds (distance) C4'-P energy: -103.046 bonds (distance) P-C4' energy: -87.624 flat angles C4'-P-C4' energy: -92.444 flat angles P-C4'-P energy: -59.721 tors. eta vs tors. theta energy: -132.400 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1477.427089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.427089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.686742 (E_RNA) where: Base-Base interactions energy: -1055.228 where: short stacking energy: -440.101 Base-Backbone interact. energy: -3.615 local terms energy: -433.842933 where: bonds (distance) C4'-P energy: -76.378 bonds (distance) P-C4' energy: -92.049 flat angles C4'-P-C4' energy: -102.837 flat angles P-C4'-P energy: -55.295 tors. eta vs tors. theta energy: -107.284 Dist. restrs. and SS energy: 15.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -2254.184278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.184278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.393411 (E_RNA) where: Base-Base interactions energy: -1651.385 where: short stacking energy: -655.657 Base-Backbone interact. energy: -2.502 local terms energy: -602.507222 where: bonds (distance) C4'-P energy: -101.289 bonds (distance) P-C4' energy: -108.991 flat angles C4'-P-C4' energy: -125.475 flat angles P-C4'-P energy: -87.454 tors. eta vs tors. theta energy: -179.299 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -2189.730233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.730233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.345047 (E_RNA) where: Base-Base interactions energy: -1601.649 where: short stacking energy: -645.409 Base-Backbone interact. energy: -0.213 local terms energy: -592.483276 where: bonds (distance) C4'-P energy: -101.274 bonds (distance) P-C4' energy: -111.684 flat angles C4'-P-C4' energy: -126.099 flat angles P-C4'-P energy: -81.691 tors. eta vs tors. theta energy: -171.735 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2178.122814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.122814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.768887 (E_RNA) where: Base-Base interactions energy: -1574.323 where: short stacking energy: -638.528 Base-Backbone interact. energy: 3.899 local terms energy: -614.345150 where: bonds (distance) C4'-P energy: -99.623 bonds (distance) P-C4' energy: -114.978 flat angles C4'-P-C4' energy: -127.881 flat angles P-C4'-P energy: -94.404 tors. eta vs tors. theta energy: -177.459 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2065.374504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.374504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.285320 (E_RNA) where: Base-Base interactions energy: -1501.540 where: short stacking energy: -629.572 Base-Backbone interact. energy: -2.913 local terms energy: -562.832033 where: bonds (distance) C4'-P energy: -86.276 bonds (distance) P-C4' energy: -106.332 flat angles C4'-P-C4' energy: -122.782 flat angles P-C4'-P energy: -77.351 tors. eta vs tors. theta energy: -170.091 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1952.049897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.049897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.142435 (E_RNA) where: Base-Base interactions energy: -1399.356 where: short stacking energy: -579.045 Base-Backbone interact. energy: -3.876 local terms energy: -553.910455 where: bonds (distance) C4'-P energy: -87.211 bonds (distance) P-C4' energy: -105.284 flat angles C4'-P-C4' energy: -117.932 flat angles P-C4'-P energy: -84.658 tors. eta vs tors. theta energy: -158.825 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1927.230960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.230960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.605135 (E_RNA) where: Base-Base interactions energy: -1394.158 where: short stacking energy: -579.685 Base-Backbone interact. energy: 0.512 local terms energy: -537.959138 where: bonds (distance) C4'-P energy: -81.913 bonds (distance) P-C4' energy: -101.560 flat angles C4'-P-C4' energy: -113.033 flat angles P-C4'-P energy: -87.459 tors. eta vs tors. theta energy: -153.994 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1805.191834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.191834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.792981 (E_RNA) where: Base-Base interactions energy: -1286.969 where: short stacking energy: -530.136 Base-Backbone interact. energy: 1.267 local terms energy: -524.091262 where: bonds (distance) C4'-P energy: -98.922 bonds (distance) P-C4' energy: -92.647 flat angles C4'-P-C4' energy: -104.941 flat angles P-C4'-P energy: -79.362 tors. eta vs tors. theta energy: -148.218 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1702.959988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.959988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.600981 (E_RNA) where: Base-Base interactions energy: -1210.771 where: short stacking energy: -496.695 Base-Backbone interact. energy: -1.383 local terms energy: -496.447199 where: bonds (distance) C4'-P energy: -91.793 bonds (distance) P-C4' energy: -92.731 flat angles C4'-P-C4' energy: -116.560 flat angles P-C4'-P energy: -72.226 tors. eta vs tors. theta energy: -123.138 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1635.457844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.457844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.939786 (E_RNA) where: Base-Base interactions energy: -1215.356 where: short stacking energy: -485.008 Base-Backbone interact. energy: 3.173 local terms energy: -425.756464 where: bonds (distance) C4'-P energy: -83.188 bonds (distance) P-C4' energy: -87.321 flat angles C4'-P-C4' energy: -89.308 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -121.156 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1463.414463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.414463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.277579 (E_RNA) where: Base-Base interactions energy: -1035.184 where: short stacking energy: -449.954 Base-Backbone interact. energy: 1.246 local terms energy: -440.339145 where: bonds (distance) C4'-P energy: -84.118 bonds (distance) P-C4' energy: -95.216 flat angles C4'-P-C4' energy: -96.180 flat angles P-C4'-P energy: -52.799 tors. eta vs tors. theta energy: -112.026 Dist. restrs. and SS energy: 10.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2250.810468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.810468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.073819 (E_RNA) where: Base-Base interactions energy: -1613.734 where: short stacking energy: -653.248 Base-Backbone interact. energy: -2.089 local terms energy: -637.250745 where: bonds (distance) C4'-P energy: -116.173 bonds (distance) P-C4' energy: -116.826 flat angles C4'-P-C4' energy: -130.356 flat angles P-C4'-P energy: -92.260 tors. eta vs tors. theta energy: -181.636 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -2191.321095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.321095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.372751 (E_RNA) where: Base-Base interactions energy: -1607.782 where: short stacking energy: -660.686 Base-Backbone interact. energy: 3.962 local terms energy: -593.552611 where: bonds (distance) C4'-P energy: -106.339 bonds (distance) P-C4' energy: -112.861 flat angles C4'-P-C4' energy: -125.634 flat angles P-C4'-P energy: -75.717 tors. eta vs tors. theta energy: -173.002 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: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2133.546760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.546760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.544040 (E_RNA) where: Base-Base interactions energy: -1550.676 where: short stacking energy: -665.632 Base-Backbone interact. energy: -3.837 local terms energy: -582.031579 where: bonds (distance) C4'-P energy: -96.383 bonds (distance) P-C4' energy: -96.906 flat angles C4'-P-C4' energy: -121.943 flat angles P-C4'-P energy: -80.312 tors. eta vs tors. theta energy: -186.487 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2118.773160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.773160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.297845 (E_RNA) where: Base-Base interactions energy: -1543.113 where: short stacking energy: -619.006 Base-Backbone interact. energy: 0.582 local terms energy: -583.766445 where: bonds (distance) C4'-P energy: -116.939 bonds (distance) P-C4' energy: -100.713 flat angles C4'-P-C4' energy: -113.720 flat angles P-C4'-P energy: -76.944 tors. eta vs tors. theta energy: -175.449 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1955.384168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.384168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.434891 (E_RNA) where: Base-Base interactions energy: -1410.867 where: short stacking energy: -598.285 Base-Backbone interact. energy: -0.901 local terms energy: -546.666386 where: bonds (distance) C4'-P energy: -88.323 bonds (distance) P-C4' energy: -98.259 flat angles C4'-P-C4' energy: -120.040 flat angles P-C4'-P energy: -78.657 tors. eta vs tors. theta energy: -161.389 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: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1924.320230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.320230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.027793 (E_RNA) where: Base-Base interactions energy: -1374.427 where: short stacking energy: -583.761 Base-Backbone interact. energy: -2.626 local terms energy: -549.974337 where: bonds (distance) C4'-P energy: -87.645 bonds (distance) P-C4' energy: -100.664 flat angles C4'-P-C4' energy: -114.030 flat angles P-C4'-P energy: -87.197 tors. eta vs tors. theta energy: -160.439 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1764.878701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.878701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.886644 (E_RNA) where: Base-Base interactions energy: -1282.132 where: short stacking energy: -530.360 Base-Backbone interact. energy: -1.917 local terms energy: -485.837645 where: bonds (distance) C4'-P energy: -83.681 bonds (distance) P-C4' energy: -97.332 flat angles C4'-P-C4' energy: -108.619 flat angles P-C4'-P energy: -63.851 tors. eta vs tors. theta energy: -132.356 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1697.496580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.496580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.641005 (E_RNA) where: Base-Base interactions energy: -1232.531 where: short stacking energy: -499.629 Base-Backbone interact. energy: -2.790 local terms energy: -466.319712 where: bonds (distance) C4'-P energy: -98.413 bonds (distance) P-C4' energy: -80.759 flat angles C4'-P-C4' energy: -105.082 flat angles P-C4'-P energy: -59.199 tors. eta vs tors. theta energy: -122.866 Dist. restrs. and SS energy: 4.144 (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: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1657.060445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.060445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.042948 (E_RNA) where: Base-Base interactions energy: -1187.704 where: short stacking energy: -520.729 Base-Backbone interact. energy: -0.918 local terms energy: -476.421485 where: bonds (distance) C4'-P energy: -85.579 bonds (distance) P-C4' energy: -87.103 flat angles C4'-P-C4' energy: -96.119 flat angles P-C4'-P energy: -70.925 tors. eta vs tors. theta energy: -136.696 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: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1415.771394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.771394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.158125 (E_RNA) where: Base-Base interactions energy: -1017.695 where: short stacking energy: -406.257 Base-Backbone interact. energy: -1.865 local terms energy: -409.598469 where: bonds (distance) C4'-P energy: -83.974 bonds (distance) P-C4' energy: -82.299 flat angles C4'-P-C4' energy: -88.351 flat angles P-C4'-P energy: -71.073 tors. eta vs tors. theta energy: -83.902 Dist. restrs. and SS energy: 13.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2231.161939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.161939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.700116 (E_RNA) where: Base-Base interactions energy: -1622.929 where: short stacking energy: -640.633 Base-Backbone interact. energy: 2.232 local terms energy: -612.003769 where: bonds (distance) C4'-P energy: -110.894 bonds (distance) P-C4' energy: -112.705 flat angles C4'-P-C4' energy: -125.243 flat angles P-C4'-P energy: -84.661 tors. eta vs tors. theta energy: -178.501 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: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2189.457413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.457413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.587479 (E_RNA) where: Base-Base interactions energy: -1593.435 where: short stacking energy: -638.127 Base-Backbone interact. energy: 5.503 local terms energy: -605.656051 where: bonds (distance) C4'-P energy: -110.924 bonds (distance) P-C4' energy: -100.325 flat angles C4'-P-C4' energy: -132.044 flat angles P-C4'-P energy: -80.137 tors. eta vs tors. theta energy: -182.226 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: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -2133.631465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.631465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.114640 (E_RNA) where: Base-Base interactions energy: -1531.722 where: short stacking energy: -638.768 Base-Backbone interact. energy: -0.506 local terms energy: -603.887577 where: bonds (distance) C4'-P energy: -113.129 bonds (distance) P-C4' energy: -99.333 flat angles C4'-P-C4' energy: -131.731 flat angles P-C4'-P energy: -87.261 tors. eta vs tors. theta energy: -172.434 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2102.284829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.284829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.960322 (E_RNA) where: Base-Base interactions energy: -1542.695 where: short stacking energy: -628.763 Base-Backbone interact. energy: -0.715 local terms energy: -567.550232 where: bonds (distance) C4'-P energy: -83.984 bonds (distance) P-C4' energy: -104.034 flat angles C4'-P-C4' energy: -119.527 flat angles P-C4'-P energy: -86.894 tors. eta vs tors. theta energy: -173.112 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: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1969.414400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.414400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.829245 (E_RNA) where: Base-Base interactions energy: -1435.649 where: short stacking energy: -587.017 Base-Backbone interact. energy: -1.311 local terms energy: -536.869714 where: bonds (distance) C4'-P energy: -91.327 bonds (distance) P-C4' energy: -107.158 flat angles C4'-P-C4' energy: -111.196 flat angles P-C4'-P energy: -68.098 tors. eta vs tors. theta energy: -159.090 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1902.285470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.285470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.002150 (E_RNA) where: Base-Base interactions energy: -1372.661 where: short stacking energy: -587.999 Base-Backbone interact. energy: 5.813 local terms energy: -540.154107 where: bonds (distance) C4'-P energy: -91.309 bonds (distance) P-C4' energy: -95.309 flat angles C4'-P-C4' energy: -121.510 flat angles P-C4'-P energy: -82.418 tors. eta vs tors. theta energy: -149.607 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1850.006790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.006790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.343127 (E_RNA) where: Base-Base interactions energy: -1341.507 where: short stacking energy: -557.237 Base-Backbone interact. energy: -2.798 local terms energy: -509.038274 where: bonds (distance) C4'-P energy: -94.986 bonds (distance) P-C4' energy: -93.706 flat angles C4'-P-C4' energy: -94.476 flat angles P-C4'-P energy: -75.852 tors. eta vs tors. theta energy: -150.018 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1716.003786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.003786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.362860 (E_RNA) where: Base-Base interactions energy: -1228.297 where: short stacking energy: -512.481 Base-Backbone interact. energy: 0.947 local terms energy: -494.012546 where: bonds (distance) C4'-P energy: -88.073 bonds (distance) P-C4' energy: -97.350 flat angles C4'-P-C4' energy: -121.711 flat angles P-C4'-P energy: -70.138 tors. eta vs tors. theta energy: -116.740 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1676.501780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.501780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.851571 (E_RNA) where: Base-Base interactions energy: -1196.102 where: short stacking energy: -513.687 Base-Backbone interact. energy: 0.300 local terms energy: -486.048785 where: bonds (distance) C4'-P energy: -102.913 bonds (distance) P-C4' energy: -78.164 flat angles C4'-P-C4' energy: -113.407 flat angles P-C4'-P energy: -61.091 tors. eta vs tors. theta energy: -130.474 Dist. restrs. and SS energy: 5.350 (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: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1472.949317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.949317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.963508 (E_RNA) where: Base-Base interactions energy: -1053.261 where: short stacking energy: -461.790 Base-Backbone interact. energy: -2.152 local terms energy: -430.550199 where: bonds (distance) C4'-P energy: -78.645 bonds (distance) P-C4' energy: -91.295 flat angles C4'-P-C4' energy: -92.196 flat angles P-C4'-P energy: -64.650 tors. eta vs tors. theta energy: -103.764 Dist. restrs. and SS energy: 13.014 (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: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2225.273101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.273101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.439053 (E_RNA) where: Base-Base interactions energy: -1609.673 where: short stacking energy: -651.576 Base-Backbone interact. energy: -4.295 local terms energy: -613.471496 where: bonds (distance) C4'-P energy: -113.543 bonds (distance) P-C4' energy: -109.877 flat angles C4'-P-C4' energy: -131.401 flat angles P-C4'-P energy: -84.195 tors. eta vs tors. theta energy: -174.456 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2182.587857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.587857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.364069 (E_RNA) where: Base-Base interactions energy: -1585.098 where: short stacking energy: -639.763 Base-Backbone interact. energy: 0.024 local terms energy: -602.290373 where: bonds (distance) C4'-P energy: -110.472 bonds (distance) P-C4' energy: -108.316 flat angles C4'-P-C4' energy: -129.199 flat angles P-C4'-P energy: -81.885 tors. eta vs tors. theta energy: -172.417 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2141.964655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.964655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.898173 (E_RNA) where: Base-Base interactions energy: -1563.045 where: short stacking energy: -622.416 Base-Backbone interact. energy: 2.729 local terms energy: -589.581900 where: bonds (distance) C4'-P energy: -103.051 bonds (distance) P-C4' energy: -102.248 flat angles C4'-P-C4' energy: -128.666 flat angles P-C4'-P energy: -83.937 tors. eta vs tors. theta energy: -171.680 Dist. restrs. and SS energy: 7.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2059.185645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.185645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.797463 (E_RNA) where: Base-Base interactions energy: -1519.217 where: short stacking energy: -647.800 Base-Backbone interact. energy: -2.127 local terms energy: -539.453311 where: bonds (distance) C4'-P energy: -73.149 bonds (distance) P-C4' energy: -104.075 flat angles C4'-P-C4' energy: -113.731 flat angles P-C4'-P energy: -68.861 tors. eta vs tors. theta energy: -179.638 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1988.182410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.182410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.876421 (E_RNA) where: Base-Base interactions energy: -1449.942 where: short stacking energy: -613.928 Base-Backbone interact. energy: -1.122 local terms energy: -541.812495 where: bonds (distance) C4'-P energy: -94.984 bonds (distance) P-C4' energy: -96.660 flat angles C4'-P-C4' energy: -123.649 flat angles P-C4'-P energy: -58.509 tors. eta vs tors. theta energy: -168.010 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1911.044232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.044232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.958738 (E_RNA) where: Base-Base interactions energy: -1364.867 where: short stacking energy: -568.150 Base-Backbone interact. energy: -1.801 local terms energy: -549.290904 where: bonds (distance) C4'-P energy: -101.282 bonds (distance) P-C4' energy: -96.986 flat angles C4'-P-C4' energy: -122.535 flat angles P-C4'-P energy: -77.187 tors. eta vs tors. theta energy: -151.301 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1835.965948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.965948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.885309 (E_RNA) where: Base-Base interactions energy: -1336.675 where: short stacking energy: -561.012 Base-Backbone interact. energy: 0.412 local terms energy: -503.622254 where: bonds (distance) C4'-P energy: -87.291 bonds (distance) P-C4' energy: -93.992 flat angles C4'-P-C4' energy: -112.181 flat angles P-C4'-P energy: -56.551 tors. eta vs tors. theta energy: -153.607 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: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1707.531259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.531259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.968378 (E_RNA) where: Base-Base interactions energy: -1228.608 where: short stacking energy: -521.973 Base-Backbone interact. energy: -2.023 local terms energy: -482.337187 where: bonds (distance) C4'-P energy: -81.964 bonds (distance) P-C4' energy: -94.882 flat angles C4'-P-C4' energy: -110.643 flat angles P-C4'-P energy: -66.162 tors. eta vs tors. theta energy: -128.685 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1654.939559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.939559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.133497 (E_RNA) where: Base-Base interactions energy: -1186.013 where: short stacking energy: -521.436 Base-Backbone interact. energy: -2.611 local terms energy: -470.509238 where: bonds (distance) C4'-P energy: -66.788 bonds (distance) P-C4' energy: -98.000 flat angles C4'-P-C4' energy: -96.901 flat angles P-C4'-P energy: -69.159 tors. eta vs tors. theta energy: -139.660 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1444.587548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.587548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.150226 (E_RNA) where: Base-Base interactions energy: -1046.368 where: short stacking energy: -458.721 Base-Backbone interact. energy: 1.506 local terms energy: -412.287451 where: bonds (distance) C4'-P energy: -63.278 bonds (distance) P-C4' energy: -93.410 flat angles C4'-P-C4' energy: -102.005 flat angles P-C4'-P energy: -55.081 tors. eta vs tors. theta energy: -98.513 Dist. restrs. and SS energy: 12.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2233.424370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.424370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.045231 (E_RNA) where: Base-Base interactions energy: -1618.374 where: short stacking energy: -656.740 Base-Backbone interact. energy: 2.794 local terms energy: -619.465061 where: bonds (distance) C4'-P energy: -113.476 bonds (distance) P-C4' energy: -103.734 flat angles C4'-P-C4' energy: -131.813 flat angles P-C4'-P energy: -94.757 tors. eta vs tors. theta energy: -175.685 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2196.992561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.992561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.466589 (E_RNA) where: Base-Base interactions energy: -1601.590 where: short stacking energy: -651.123 Base-Backbone interact. energy: -0.974 local terms energy: -599.902840 where: bonds (distance) C4'-P energy: -113.346 bonds (distance) P-C4' energy: -100.228 flat angles C4'-P-C4' energy: -122.841 flat angles P-C4'-P energy: -87.051 tors. eta vs tors. theta energy: -176.437 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: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2131.096707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.096707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.762074 (E_RNA) where: Base-Base interactions energy: -1564.190 where: short stacking energy: -628.400 Base-Backbone interact. energy: -0.170 local terms energy: -574.402261 where: bonds (distance) C4'-P energy: -112.982 bonds (distance) P-C4' energy: -89.537 flat angles C4'-P-C4' energy: -126.973 flat angles P-C4'-P energy: -75.489 tors. eta vs tors. theta energy: -169.420 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2072.675479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.675479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.533189 (E_RNA) where: Base-Base interactions energy: -1472.753 where: short stacking energy: -617.578 Base-Backbone interact. energy: -1.394 local terms energy: -601.386383 where: bonds (distance) C4'-P energy: -102.443 bonds (distance) P-C4' energy: -112.006 flat angles C4'-P-C4' energy: -123.765 flat angles P-C4'-P energy: -94.751 tors. eta vs tors. theta energy: -168.421 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: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -2025.129654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.129654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.583678 (E_RNA) where: Base-Base interactions energy: -1482.162 where: short stacking energy: -616.102 Base-Backbone interact. energy: 2.343 local terms energy: -547.764987 where: bonds (distance) C4'-P energy: -90.898 bonds (distance) P-C4' energy: -87.378 flat angles C4'-P-C4' energy: -112.401 flat angles P-C4'-P energy: -85.870 tors. eta vs tors. theta energy: -171.219 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1847.946293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.946293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.212620 (E_RNA) where: Base-Base interactions energy: -1317.094 where: short stacking energy: -546.204 Base-Backbone interact. energy: -1.207 local terms energy: -536.911529 where: bonds (distance) C4'-P energy: -99.723 bonds (distance) P-C4' energy: -109.552 flat angles C4'-P-C4' energy: -111.650 flat angles P-C4'-P energy: -71.206 tors. eta vs tors. theta energy: -144.781 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1831.320272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.320272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.219540 (E_RNA) where: Base-Base interactions energy: -1331.593 where: short stacking energy: -533.329 Base-Backbone interact. energy: -2.265 local terms energy: -500.361601 where: bonds (distance) C4'-P energy: -84.394 bonds (distance) P-C4' energy: -90.395 flat angles C4'-P-C4' energy: -108.818 flat angles P-C4'-P energy: -75.806 tors. eta vs tors. theta energy: -140.948 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: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1735.524798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.524798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.142753 (E_RNA) where: Base-Base interactions energy: -1246.893 where: short stacking energy: -503.410 Base-Backbone interact. energy: 0.525 local terms energy: -491.774119 where: bonds (distance) C4'-P energy: -107.969 bonds (distance) P-C4' energy: -89.891 flat angles C4'-P-C4' energy: -105.839 flat angles P-C4'-P energy: -66.113 tors. eta vs tors. theta energy: -121.961 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: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1607.758360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.758360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.887692 (E_RNA) where: Base-Base interactions energy: -1154.722 where: short stacking energy: -448.912 Base-Backbone interact. energy: -1.475 local terms energy: -457.690722 where: bonds (distance) C4'-P energy: -91.603 bonds (distance) P-C4' energy: -94.546 flat angles C4'-P-C4' energy: -104.923 flat angles P-C4'-P energy: -47.653 tors. eta vs tors. theta energy: -118.966 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1418.183615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.183615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.493233 (E_RNA) where: Base-Base interactions energy: -1033.267 where: short stacking energy: -446.012 Base-Backbone interact. energy: -1.095 local terms energy: -402.131561 where: bonds (distance) C4'-P energy: -69.740 bonds (distance) P-C4' energy: -82.541 flat angles C4'-P-C4' energy: -92.938 flat angles P-C4'-P energy: -65.180 tors. eta vs tors. theta energy: -91.733 Dist. restrs. and SS energy: 18.310 (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: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -2254.144893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.144893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.528726 (E_RNA) where: Base-Base interactions energy: -1648.544 where: short stacking energy: -665.605 Base-Backbone interact. energy: -0.003 local terms energy: -607.982010 where: bonds (distance) C4'-P energy: -113.942 bonds (distance) P-C4' energy: -118.391 flat angles C4'-P-C4' energy: -121.627 flat angles P-C4'-P energy: -79.136 tors. eta vs tors. theta energy: -174.887 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2206.023620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.023620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.318040 (E_RNA) where: Base-Base interactions energy: -1615.710 where: short stacking energy: -649.679 Base-Backbone interact. energy: -3.451 local terms energy: -593.156400 where: bonds (distance) C4'-P energy: -96.063 bonds (distance) P-C4' energy: -118.682 flat angles C4'-P-C4' energy: -116.350 flat angles P-C4'-P energy: -82.404 tors. eta vs tors. theta energy: -179.657 Dist. restrs. and SS energy: 6.294 (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: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2117.828561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.828561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.237946 (E_RNA) where: Base-Base interactions energy: -1538.200 where: short stacking energy: -624.411 Base-Backbone interact. energy: 0.069 local terms energy: -585.106986 where: bonds (distance) C4'-P energy: -101.975 bonds (distance) P-C4' energy: -112.711 flat angles C4'-P-C4' energy: -125.013 flat angles P-C4'-P energy: -81.561 tors. eta vs tors. theta energy: -163.847 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: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2052.875618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.875618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.016395 (E_RNA) where: Base-Base interactions energy: -1470.511 where: short stacking energy: -595.665 Base-Backbone interact. energy: -0.421 local terms energy: -585.083562 where: bonds (distance) C4'-P energy: -110.250 bonds (distance) P-C4' energy: -100.965 flat angles C4'-P-C4' energy: -127.909 flat angles P-C4'-P energy: -78.174 tors. eta vs tors. theta energy: -167.785 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: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -2048.106359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.106359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.398553 (E_RNA) where: Base-Base interactions energy: -1495.497 where: short stacking energy: -609.708 Base-Backbone interact. energy: -2.762 local terms energy: -553.139005 where: bonds (distance) C4'-P energy: -99.796 bonds (distance) P-C4' energy: -106.453 flat angles C4'-P-C4' energy: -111.387 flat angles P-C4'-P energy: -79.796 tors. eta vs tors. theta energy: -155.707 Dist. restrs. and SS energy: 3.292 (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: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1913.158839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.158839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.643032 (E_RNA) where: Base-Base interactions energy: -1378.597 where: short stacking energy: -583.501 Base-Backbone interact. energy: -3.220 local terms energy: -534.826201 where: bonds (distance) C4'-P energy: -94.045 bonds (distance) P-C4' energy: -98.788 flat angles C4'-P-C4' energy: -130.125 flat angles P-C4'-P energy: -72.983 tors. eta vs tors. theta energy: -138.886 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1832.959802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.959802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.766560 (E_RNA) where: Base-Base interactions energy: -1297.720 where: short stacking energy: -541.955 Base-Backbone interact. energy: 0.698 local terms energy: -539.744828 where: bonds (distance) C4'-P energy: -87.392 bonds (distance) P-C4' energy: -108.561 flat angles C4'-P-C4' energy: -119.876 flat angles P-C4'-P energy: -80.141 tors. eta vs tors. theta energy: -143.775 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1736.983349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.983349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.088025 (E_RNA) where: Base-Base interactions energy: -1253.488 where: short stacking energy: -511.113 Base-Backbone interact. energy: -1.217 local terms energy: -491.382472 where: bonds (distance) C4'-P energy: -76.281 bonds (distance) P-C4' energy: -94.142 flat angles C4'-P-C4' energy: -108.278 flat angles P-C4'-P energy: -85.753 tors. eta vs tors. theta energy: -126.928 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: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1654.651845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.651845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.095910 (E_RNA) where: Base-Base interactions energy: -1195.898 where: short stacking energy: -498.094 Base-Backbone interact. energy: -1.741 local terms energy: -460.457455 where: bonds (distance) C4'-P energy: -92.914 bonds (distance) P-C4' energy: -80.232 flat angles C4'-P-C4' energy: -98.446 flat angles P-C4'-P energy: -62.454 tors. eta vs tors. theta energy: -126.412 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1462.680352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.680352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.360615 (E_RNA) where: Base-Base interactions energy: -1062.687 where: short stacking energy: -406.951 Base-Backbone interact. energy: -2.409 local terms energy: -407.264243 where: bonds (distance) C4'-P energy: -71.942 bonds (distance) P-C4' energy: -85.276 flat angles C4'-P-C4' energy: -98.846 flat angles P-C4'-P energy: -65.031 tors. eta vs tors. theta energy: -86.169 Dist. restrs. and SS energy: 9.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2262.456559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.456559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.312501 (E_RNA) where: Base-Base interactions energy: -1638.312 where: short stacking energy: -646.223 Base-Backbone interact. energy: -2.337 local terms energy: -624.664172 where: bonds (distance) C4'-P energy: -112.774 bonds (distance) P-C4' energy: -120.394 flat angles C4'-P-C4' energy: -130.404 flat angles P-C4'-P energy: -81.844 tors. eta vs tors. theta energy: -179.248 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: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -2172.464949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.464949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.188053 (E_RNA) where: Base-Base interactions energy: -1576.333 where: short stacking energy: -644.480 Base-Backbone interact. energy: 1.332 local terms energy: -601.187124 where: bonds (distance) C4'-P energy: -102.066 bonds (distance) P-C4' energy: -109.184 flat angles C4'-P-C4' energy: -137.701 flat angles P-C4'-P energy: -83.515 tors. eta vs tors. theta energy: -168.721 Dist. restrs. and SS energy: 3.723 (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: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2112.316153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.316153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.141932 (E_RNA) where: Base-Base interactions energy: -1534.726 where: short stacking energy: -616.168 Base-Backbone interact. energy: -2.360 local terms energy: -582.055488 where: bonds (distance) C4'-P energy: -117.244 bonds (distance) P-C4' energy: -110.894 flat angles C4'-P-C4' energy: -119.323 flat angles P-C4'-P energy: -78.464 tors. eta vs tors. theta energy: -156.130 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2007.367111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.367111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.074383 (E_RNA) where: Base-Base interactions energy: -1443.491 where: short stacking energy: -600.033 Base-Backbone interact. energy: 0.092 local terms energy: -565.675473 where: bonds (distance) C4'-P energy: -96.263 bonds (distance) P-C4' energy: -111.647 flat angles C4'-P-C4' energy: -124.260 flat angles P-C4'-P energy: -72.761 tors. eta vs tors. theta energy: -160.744 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -2004.398477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.398477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.208235 (E_RNA) where: Base-Base interactions energy: -1434.892 where: short stacking energy: -605.841 Base-Backbone interact. energy: -3.823 local terms energy: -567.493667 where: bonds (distance) C4'-P energy: -97.110 bonds (distance) P-C4' energy: -93.613 flat angles C4'-P-C4' energy: -125.044 flat angles P-C4'-P energy: -84.868 tors. eta vs tors. theta energy: -166.859 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: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1913.316489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.316489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.733747 (E_RNA) where: Base-Base interactions energy: -1378.229 where: short stacking energy: -564.450 Base-Backbone interact. energy: -0.315 local terms energy: -541.188984 where: bonds (distance) C4'-P energy: -106.374 bonds (distance) P-C4' energy: -95.666 flat angles C4'-P-C4' energy: -115.148 flat angles P-C4'-P energy: -80.869 tors. eta vs tors. theta energy: -143.132 Dist. restrs. and SS energy: 6.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1802.615904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.615904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.334433 (E_RNA) where: Base-Base interactions energy: -1303.129 where: short stacking energy: -548.149 Base-Backbone interact. energy: -1.281 local terms energy: -503.925159 where: bonds (distance) C4'-P energy: -81.607 bonds (distance) P-C4' energy: -99.929 flat angles C4'-P-C4' energy: -110.981 flat angles P-C4'-P energy: -65.995 tors. eta vs tors. theta energy: -145.413 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1719.960845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.960845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.342074 (E_RNA) where: Base-Base interactions energy: -1279.791 where: short stacking energy: -530.264 Base-Backbone interact. energy: -3.472 local terms energy: -441.079367 where: bonds (distance) C4'-P energy: -60.170 bonds (distance) P-C4' energy: -79.654 flat angles C4'-P-C4' energy: -108.524 flat angles P-C4'-P energy: -58.213 tors. eta vs tors. theta energy: -134.518 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1635.116569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.116569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.122764 (E_RNA) where: Base-Base interactions energy: -1189.249 where: short stacking energy: -473.289 Base-Backbone interact. energy: -2.362 local terms energy: -452.511716 where: bonds (distance) C4'-P energy: -90.056 bonds (distance) P-C4' energy: -75.009 flat angles C4'-P-C4' energy: -102.451 flat angles P-C4'-P energy: -66.465 tors. eta vs tors. theta energy: -118.530 Dist. restrs. and SS energy: 9.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1482.279134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.279134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.321280 (E_RNA) where: Base-Base interactions energy: -1054.681 where: short stacking energy: -431.743 Base-Backbone interact. energy: 3.717 local terms energy: -439.357327 where: bonds (distance) C4'-P energy: -87.278 bonds (distance) P-C4' energy: -79.596 flat angles C4'-P-C4' energy: -102.283 flat angles P-C4'-P energy: -64.419 tors. eta vs tors. theta energy: -105.782 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -2266.567789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.567789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.719532 (E_RNA) where: Base-Base interactions energy: -1651.685 where: short stacking energy: -654.452 Base-Backbone interact. energy: -1.459 local terms energy: -615.576187 where: bonds (distance) C4'-P energy: -115.644 bonds (distance) P-C4' energy: -116.318 flat angles C4'-P-C4' energy: -130.465 flat angles P-C4'-P energy: -76.451 tors. eta vs tors. theta energy: -176.698 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: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -2190.620993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.620993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.830471 (E_RNA) where: Base-Base interactions energy: -1608.188 where: short stacking energy: -654.691 Base-Backbone interact. energy: -3.265 local terms energy: -584.377874 where: bonds (distance) C4'-P energy: -106.715 bonds (distance) P-C4' energy: -114.373 flat angles C4'-P-C4' energy: -114.885 flat angles P-C4'-P energy: -75.148 tors. eta vs tors. theta energy: -173.256 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -2124.003522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.003522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.819889 (E_RNA) where: Base-Base interactions energy: -1536.310 where: short stacking energy: -615.351 Base-Backbone interact. energy: -3.322 local terms energy: -591.187781 where: bonds (distance) C4'-P energy: -102.253 bonds (distance) P-C4' energy: -111.168 flat angles C4'-P-C4' energy: -131.205 flat angles P-C4'-P energy: -79.142 tors. eta vs tors. theta energy: -167.419 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: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2076.198009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.198009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.685714 (E_RNA) where: Base-Base interactions energy: -1505.014 where: short stacking energy: -632.051 Base-Backbone interact. energy: -1.793 local terms energy: -570.878217 where: bonds (distance) C4'-P energy: -103.217 bonds (distance) P-C4' energy: -93.236 flat angles C4'-P-C4' energy: -125.400 flat angles P-C4'-P energy: -77.911 tors. eta vs tors. theta energy: -171.115 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1969.068743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.068743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.626741 (E_RNA) where: Base-Base interactions energy: -1424.236 where: short stacking energy: -584.761 Base-Backbone interact. energy: -1.520 local terms energy: -544.870455 where: bonds (distance) C4'-P energy: -87.445 bonds (distance) P-C4' energy: -110.176 flat angles C4'-P-C4' energy: -112.991 flat angles P-C4'-P energy: -82.551 tors. eta vs tors. theta energy: -151.708 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1872.554224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.554224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.742411 (E_RNA) where: Base-Base interactions energy: -1350.162 where: short stacking energy: -574.189 Base-Backbone interact. energy: -2.505 local terms energy: -525.075100 where: bonds (distance) C4'-P energy: -89.245 bonds (distance) P-C4' energy: -110.585 flat angles C4'-P-C4' energy: -114.205 flat angles P-C4'-P energy: -67.451 tors. eta vs tors. theta energy: -143.590 Dist. restrs. and SS energy: 5.188 (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: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1765.058461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.058461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.102890 (E_RNA) where: Base-Base interactions energy: -1261.256 where: short stacking energy: -536.552 Base-Backbone interact. energy: -1.324 local terms energy: -508.522882 where: bonds (distance) C4'-P energy: -78.185 bonds (distance) P-C4' energy: -109.349 flat angles C4'-P-C4' energy: -114.961 flat angles P-C4'-P energy: -72.910 tors. eta vs tors. theta energy: -133.118 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1736.808071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.808071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.701082 (E_RNA) where: Base-Base interactions energy: -1247.910 where: short stacking energy: -516.869 Base-Backbone interact. energy: -0.802 local terms energy: -491.989025 where: bonds (distance) C4'-P energy: -100.532 bonds (distance) P-C4' energy: -101.491 flat angles C4'-P-C4' energy: -96.652 flat angles P-C4'-P energy: -66.890 tors. eta vs tors. theta energy: -126.424 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1653.065325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.065325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.424915 (E_RNA) where: Base-Base interactions energy: -1196.538 where: short stacking energy: -498.530 Base-Backbone interact. energy: -1.135 local terms energy: -459.751699 where: bonds (distance) C4'-P energy: -82.899 bonds (distance) P-C4' energy: -91.430 flat angles C4'-P-C4' energy: -107.749 flat angles P-C4'-P energy: -62.333 tors. eta vs tors. theta energy: -115.341 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: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1478.775826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.775826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.077457 (E_RNA) where: Base-Base interactions energy: -1084.633 where: short stacking energy: -427.131 Base-Backbone interact. energy: -1.376 local terms energy: -405.068650 where: bonds (distance) C4'-P energy: -86.993 bonds (distance) P-C4' energy: -92.018 flat angles C4'-P-C4' energy: -79.904 flat angles P-C4'-P energy: -53.661 tors. eta vs tors. theta energy: -92.493 Dist. restrs. and SS energy: 12.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -2227.331397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.331397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.724504 (E_RNA) where: Base-Base interactions energy: -1612.916 where: short stacking energy: -655.099 Base-Backbone interact. energy: -0.808 local terms energy: -616.000537 where: bonds (distance) C4'-P energy: -106.454 bonds (distance) P-C4' energy: -115.499 flat angles C4'-P-C4' energy: -134.171 flat angles P-C4'-P energy: -90.459 tors. eta vs tors. theta energy: -169.418 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -2200.822653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.822653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.355819 (E_RNA) where: Base-Base interactions energy: -1604.657 where: short stacking energy: -641.716 Base-Backbone interact. energy: -1.072 local terms energy: -600.626423 where: bonds (distance) C4'-P energy: -102.604 bonds (distance) P-C4' energy: -114.635 flat angles C4'-P-C4' energy: -122.942 flat angles P-C4'-P energy: -84.025 tors. eta vs tors. theta energy: -176.420 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2151.313251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.313251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.544288 (E_RNA) where: Base-Base interactions energy: -1574.326 where: short stacking energy: -630.810 Base-Backbone interact. energy: 0.285 local terms energy: -584.503724 where: bonds (distance) C4'-P energy: -107.489 bonds (distance) P-C4' energy: -95.838 flat angles C4'-P-C4' energy: -123.736 flat angles P-C4'-P energy: -84.700 tors. eta vs tors. theta energy: -172.740 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2068.511482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.511482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.887911 (E_RNA) where: Base-Base interactions energy: -1507.444 where: short stacking energy: -608.179 Base-Backbone interact. energy: -2.840 local terms energy: -561.603444 where: bonds (distance) C4'-P energy: -90.679 bonds (distance) P-C4' energy: -101.347 flat angles C4'-P-C4' energy: -119.770 flat angles P-C4'-P energy: -76.720 tors. eta vs tors. theta energy: -173.088 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: 487 Temperature: 1.100000 Total energy: -1982.016955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.016955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.565676 (E_RNA) where: Base-Base interactions energy: -1429.541 where: short stacking energy: -567.568 Base-Backbone interact. energy: -1.333 local terms energy: -553.691866 where: bonds (distance) C4'-P energy: -104.381 bonds (distance) P-C4' energy: -97.396 flat angles C4'-P-C4' energy: -116.782 flat angles P-C4'-P energy: -84.904 tors. eta vs tors. theta energy: -150.229 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1929.144068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.144068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.224331 (E_RNA) where: Base-Base interactions energy: -1388.940 where: short stacking energy: -575.467 Base-Backbone interact. energy: -1.970 local terms energy: -545.314364 where: bonds (distance) C4'-P energy: -79.452 bonds (distance) P-C4' energy: -102.169 flat angles C4'-P-C4' energy: -121.664 flat angles P-C4'-P energy: -73.443 tors. eta vs tors. theta energy: -168.586 Dist. restrs. and SS energy: 7.080 (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: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1752.887562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.887562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.054451 (E_RNA) where: Base-Base interactions energy: -1242.505 where: short stacking energy: -528.124 Base-Backbone interact. energy: -1.468 local terms energy: -514.081568 where: bonds (distance) C4'-P energy: -86.317 bonds (distance) P-C4' energy: -99.912 flat angles C4'-P-C4' energy: -117.610 flat angles P-C4'-P energy: -77.455 tors. eta vs tors. theta energy: -132.787 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1711.605369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.605369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.135439 (E_RNA) where: Base-Base interactions energy: -1248.464 where: short stacking energy: -520.395 Base-Backbone interact. energy: -2.530 local terms energy: -465.141486 where: bonds (distance) C4'-P energy: -88.073 bonds (distance) P-C4' energy: -86.696 flat angles C4'-P-C4' energy: -97.514 flat angles P-C4'-P energy: -60.741 tors. eta vs tors. theta energy: -132.117 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1629.388228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.388228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.759780 (E_RNA) where: Base-Base interactions energy: -1186.845 where: short stacking energy: -503.343 Base-Backbone interact. energy: -1.634 local terms energy: -447.280592 where: bonds (distance) C4'-P energy: -75.158 bonds (distance) P-C4' energy: -72.792 flat angles C4'-P-C4' energy: -104.796 flat angles P-C4'-P energy: -75.434 tors. eta vs tors. theta energy: -119.101 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1535.255530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.255530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.576068 (E_RNA) where: Base-Base interactions energy: -1130.941 where: short stacking energy: -459.399 Base-Backbone interact. energy: 6.116 local terms energy: -423.751167 where: bonds (distance) C4'-P energy: -90.317 bonds (distance) P-C4' energy: -88.278 flat angles C4'-P-C4' energy: -88.029 flat angles P-C4'-P energy: -50.019 tors. eta vs tors. theta energy: -107.108 Dist. restrs. and SS energy: 13.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -2253.719227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.719227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.696182 (E_RNA) where: Base-Base interactions energy: -1632.020 where: short stacking energy: -661.558 Base-Backbone interact. energy: 0.950 local terms energy: -627.626768 where: bonds (distance) C4'-P energy: -118.417 bonds (distance) P-C4' energy: -105.547 flat angles C4'-P-C4' energy: -139.372 flat angles P-C4'-P energy: -83.517 tors. eta vs tors. theta energy: -180.772 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -2216.819021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.819021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.295393 (E_RNA) where: Base-Base interactions energy: -1620.668 where: short stacking energy: -668.876 Base-Backbone interact. energy: -0.472 local terms energy: -599.155540 where: bonds (distance) C4'-P energy: -106.862 bonds (distance) P-C4' energy: -101.502 flat angles C4'-P-C4' energy: -127.416 flat angles P-C4'-P energy: -81.474 tors. eta vs tors. theta energy: -181.901 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2149.616409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.616409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.243287 (E_RNA) where: Base-Base interactions energy: -1573.889 where: short stacking energy: -647.293 Base-Backbone interact. energy: -1.514 local terms energy: -581.839513 where: bonds (distance) C4'-P energy: -94.995 bonds (distance) P-C4' energy: -111.976 flat angles C4'-P-C4' energy: -118.869 flat angles P-C4'-P energy: -77.098 tors. eta vs tors. theta energy: -178.900 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2061.966778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.966778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.401780 (E_RNA) where: Base-Base interactions energy: -1495.760 where: short stacking energy: -624.651 Base-Backbone interact. energy: -1.128 local terms energy: -567.513308 where: bonds (distance) C4'-P energy: -92.108 bonds (distance) P-C4' energy: -105.114 flat angles C4'-P-C4' energy: -120.084 flat angles P-C4'-P energy: -71.904 tors. eta vs tors. theta energy: -178.303 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1975.029935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.029935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.927134 (E_RNA) where: Base-Base interactions energy: -1429.297 where: short stacking energy: -591.252 Base-Backbone interact. energy: -1.724 local terms energy: -546.905584 where: bonds (distance) C4'-P energy: -92.240 bonds (distance) P-C4' energy: -91.462 flat angles C4'-P-C4' energy: -117.762 flat angles P-C4'-P energy: -83.230 tors. eta vs tors. theta energy: -162.212 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1909.709833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.709833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.507169 (E_RNA) where: Base-Base interactions energy: -1389.860 where: short stacking energy: -561.975 Base-Backbone interact. energy: 6.936 local terms energy: -530.582837 where: bonds (distance) C4'-P energy: -86.683 bonds (distance) P-C4' energy: -94.683 flat angles C4'-P-C4' energy: -120.806 flat angles P-C4'-P energy: -79.404 tors. eta vs tors. theta energy: -149.006 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1790.074353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.074353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.894637 (E_RNA) where: Base-Base interactions energy: -1296.741 where: short stacking energy: -547.695 Base-Backbone interact. energy: -1.116 local terms energy: -497.037317 where: bonds (distance) C4'-P energy: -86.588 bonds (distance) P-C4' energy: -103.701 flat angles C4'-P-C4' energy: -115.791 flat angles P-C4'-P energy: -60.431 tors. eta vs tors. theta energy: -130.527 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1700.342725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.342725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.531147 (E_RNA) where: Base-Base interactions energy: -1230.130 where: short stacking energy: -505.218 Base-Backbone interact. energy: -4.273 local terms energy: -473.128367 where: bonds (distance) C4'-P energy: -94.405 bonds (distance) P-C4' energy: -88.047 flat angles C4'-P-C4' energy: -106.993 flat angles P-C4'-P energy: -67.195 tors. eta vs tors. theta energy: -116.488 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1625.680832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.680832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.246873 (E_RNA) where: Base-Base interactions energy: -1164.945 where: short stacking energy: -478.481 Base-Backbone interact. energy: -0.788 local terms energy: -467.514213 where: bonds (distance) C4'-P energy: -93.660 bonds (distance) P-C4' energy: -82.560 flat angles C4'-P-C4' energy: -105.295 flat angles P-C4'-P energy: -61.886 tors. eta vs tors. theta energy: -124.113 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: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1454.576281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.576281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.690937 (E_RNA) where: Base-Base interactions energy: -1052.945 where: short stacking energy: -424.161 Base-Backbone interact. energy: -3.568 local terms energy: -407.178118 where: bonds (distance) C4'-P energy: -94.763 bonds (distance) P-C4' energy: -84.847 flat angles C4'-P-C4' energy: -86.319 flat angles P-C4'-P energy: -49.066 tors. eta vs tors. theta energy: -92.183 Dist. restrs. and SS energy: 9.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2249.801707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.801707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.029239 (E_RNA) where: Base-Base interactions energy: -1625.456 where: short stacking energy: -661.091 Base-Backbone interact. energy: 0.270 local terms energy: -630.842751 where: bonds (distance) C4'-P energy: -115.674 bonds (distance) P-C4' energy: -112.726 flat angles C4'-P-C4' energy: -132.440 flat angles P-C4'-P energy: -85.856 tors. eta vs tors. theta energy: -184.147 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -2211.987369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.987369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.882545 (E_RNA) where: Base-Base interactions energy: -1611.298 where: short stacking energy: -658.398 Base-Backbone interact. energy: -2.736 local terms energy: -599.848074 where: bonds (distance) C4'-P energy: -110.956 bonds (distance) P-C4' energy: -106.859 flat angles C4'-P-C4' energy: -129.811 flat angles P-C4'-P energy: -79.858 tors. eta vs tors. theta energy: -172.364 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -2138.379841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.379841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.068790 (E_RNA) where: Base-Base interactions energy: -1539.512 where: short stacking energy: -629.656 Base-Backbone interact. energy: -2.712 local terms energy: -602.844533 where: bonds (distance) C4'-P energy: -113.401 bonds (distance) P-C4' energy: -111.964 flat angles C4'-P-C4' energy: -130.067 flat angles P-C4'-P energy: -75.150 tors. eta vs tors. theta energy: -172.263 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: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2032.328994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.328994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.999060 (E_RNA) where: Base-Base interactions energy: -1475.393 where: short stacking energy: -617.247 Base-Backbone interact. energy: -1.491 local terms energy: -557.115268 where: bonds (distance) C4'-P energy: -88.834 bonds (distance) P-C4' energy: -108.440 flat angles C4'-P-C4' energy: -114.483 flat angles P-C4'-P energy: -76.800 tors. eta vs tors. theta energy: -168.559 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1983.809534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.809534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.122710 (E_RNA) where: Base-Base interactions energy: -1421.097 where: short stacking energy: -587.522 Base-Backbone interact. energy: -1.575 local terms energy: -563.451395 where: bonds (distance) C4'-P energy: -90.276 bonds (distance) P-C4' energy: -106.701 flat angles C4'-P-C4' energy: -125.786 flat angles P-C4'-P energy: -86.103 tors. eta vs tors. theta energy: -154.585 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1851.662963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.662963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.225284 (E_RNA) where: Base-Base interactions energy: -1346.398 where: short stacking energy: -541.075 Base-Backbone interact. energy: 4.261 local terms energy: -512.088457 where: bonds (distance) C4'-P energy: -102.354 bonds (distance) P-C4' energy: -86.913 flat angles C4'-P-C4' energy: -109.620 flat angles P-C4'-P energy: -74.944 tors. eta vs tors. theta energy: -138.258 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1735.119582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.119582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.735110 (E_RNA) where: Base-Base interactions energy: -1263.556 where: short stacking energy: -516.167 Base-Backbone interact. energy: -0.295 local terms energy: -473.884067 where: bonds (distance) C4'-P energy: -75.743 bonds (distance) P-C4' energy: -87.473 flat angles C4'-P-C4' energy: -108.271 flat angles P-C4'-P energy: -73.156 tors. eta vs tors. theta energy: -129.240 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1686.103068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.103068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.127597 (E_RNA) where: Base-Base interactions energy: -1200.426 where: short stacking energy: -507.583 Base-Backbone interact. energy: 3.580 local terms energy: -506.281494 where: bonds (distance) C4'-P energy: -97.376 bonds (distance) P-C4' energy: -101.389 flat angles C4'-P-C4' energy: -111.130 flat angles P-C4'-P energy: -70.314 tors. eta vs tors. theta energy: -126.072 Dist. restrs. and SS energy: 17.025 (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: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1645.645733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.645733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.553832 (E_RNA) where: Base-Base interactions energy: -1187.803 where: short stacking energy: -492.170 Base-Backbone interact. energy: -1.636 local terms energy: -466.115525 where: bonds (distance) C4'-P energy: -80.121 bonds (distance) P-C4' energy: -80.832 flat angles C4'-P-C4' energy: -104.883 flat angles P-C4'-P energy: -65.185 tors. eta vs tors. theta energy: -135.095 Dist. restrs. and SS energy: 9.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1434.345029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.345029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.707973 (E_RNA) where: Base-Base interactions energy: -1026.330 where: short stacking energy: -421.030 Base-Backbone interact. energy: -1.505 local terms energy: -427.872753 where: bonds (distance) C4'-P energy: -81.929 bonds (distance) P-C4' energy: -87.002 flat angles C4'-P-C4' energy: -109.823 flat angles P-C4'-P energy: -55.696 tors. eta vs tors. theta energy: -93.424 Dist. restrs. and SS energy: 21.363 (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: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -2285.795175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.795175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.321509 (E_RNA) where: Base-Base interactions energy: -1653.786 where: short stacking energy: -670.265 Base-Backbone interact. energy: -2.444 local terms energy: -633.091616 where: bonds (distance) C4'-P energy: -113.836 bonds (distance) P-C4' energy: -117.157 flat angles C4'-P-C4' energy: -130.819 flat angles P-C4'-P energy: -91.887 tors. eta vs tors. theta energy: -179.392 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -2209.112544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.112544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.785607 (E_RNA) where: Base-Base interactions energy: -1619.024 where: short stacking energy: -652.309 Base-Backbone interact. energy: 5.415 local terms energy: -598.176714 where: bonds (distance) C4'-P energy: -101.430 bonds (distance) P-C4' energy: -103.019 flat angles C4'-P-C4' energy: -132.861 flat angles P-C4'-P energy: -78.096 tors. eta vs tors. theta energy: -182.771 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -2123.071490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.071490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.303066 (E_RNA) where: Base-Base interactions energy: -1542.292 where: short stacking energy: -648.962 Base-Backbone interact. energy: -5.996 local terms energy: -582.014764 where: bonds (distance) C4'-P energy: -99.474 bonds (distance) P-C4' energy: -112.202 flat angles C4'-P-C4' energy: -121.870 flat angles P-C4'-P energy: -83.936 tors. eta vs tors. theta energy: -164.532 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2031.802082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.802082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.570510 (E_RNA) where: Base-Base interactions energy: -1464.095 where: short stacking energy: -616.298 Base-Backbone interact. energy: -0.466 local terms energy: -569.010147 where: bonds (distance) C4'-P energy: -96.721 bonds (distance) P-C4' energy: -97.650 flat angles C4'-P-C4' energy: -123.581 flat angles P-C4'-P energy: -77.856 tors. eta vs tors. theta energy: -173.201 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1955.660262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.660262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.885134 (E_RNA) where: Base-Base interactions energy: -1426.506 where: short stacking energy: -610.849 Base-Backbone interact. energy: -3.580 local terms energy: -528.799350 where: bonds (distance) C4'-P energy: -100.462 bonds (distance) P-C4' energy: -91.543 flat angles C4'-P-C4' energy: -110.869 flat angles P-C4'-P energy: -66.915 tors. eta vs tors. theta energy: -159.010 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1852.985665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.985665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.448378 (E_RNA) where: Base-Base interactions energy: -1333.856 where: short stacking energy: -531.894 Base-Backbone interact. energy: -2.666 local terms energy: -521.926572 where: bonds (distance) C4'-P energy: -89.680 bonds (distance) P-C4' energy: -103.949 flat angles C4'-P-C4' energy: -119.872 flat angles P-C4'-P energy: -68.824 tors. eta vs tors. theta energy: -139.602 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1795.640793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.640793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.274938 (E_RNA) where: Base-Base interactions energy: -1280.538 where: short stacking energy: -546.398 Base-Backbone interact. energy: -2.036 local terms energy: -521.700602 where: bonds (distance) C4'-P energy: -88.431 bonds (distance) P-C4' energy: -99.544 flat angles C4'-P-C4' energy: -112.601 flat angles P-C4'-P energy: -70.649 tors. eta vs tors. theta energy: -150.476 Dist. restrs. and SS energy: 8.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1684.126316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.126316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.646622 (E_RNA) where: Base-Base interactions energy: -1207.689 where: short stacking energy: -504.898 Base-Backbone interact. energy: -3.256 local terms energy: -477.701140 where: bonds (distance) C4'-P energy: -88.267 bonds (distance) P-C4' energy: -96.495 flat angles C4'-P-C4' energy: -103.563 flat angles P-C4'-P energy: -58.906 tors. eta vs tors. theta energy: -130.470 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1595.304678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.304678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.230308 (E_RNA) where: Base-Base interactions energy: -1154.036 where: short stacking energy: -477.845 Base-Backbone interact. energy: -0.570 local terms energy: -445.623864 where: bonds (distance) C4'-P energy: -83.897 bonds (distance) P-C4' energy: -92.598 flat angles C4'-P-C4' energy: -91.920 flat angles P-C4'-P energy: -57.858 tors. eta vs tors. theta energy: -119.352 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: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1519.164880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.164880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.781556 (E_RNA) where: Base-Base interactions energy: -1073.153 where: short stacking energy: -451.622 Base-Backbone interact. energy: -2.813 local terms energy: -453.815884 where: bonds (distance) C4'-P energy: -90.342 bonds (distance) P-C4' energy: -105.658 flat angles C4'-P-C4' energy: -94.592 flat angles P-C4'-P energy: -62.491 tors. eta vs tors. theta energy: -100.733 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: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2272.591422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.591422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.531728 (E_RNA) where: Base-Base interactions energy: -1655.507 where: short stacking energy: -694.294 Base-Backbone interact. energy: 0.027 local terms energy: -621.050987 where: bonds (distance) C4'-P energy: -107.666 bonds (distance) P-C4' energy: -117.869 flat angles C4'-P-C4' energy: -129.401 flat angles P-C4'-P energy: -88.796 tors. eta vs tors. theta energy: -177.318 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: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -2198.296328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.296328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.908478 (E_RNA) where: Base-Base interactions energy: -1581.433 where: short stacking energy: -652.263 Base-Backbone interact. energy: -2.118 local terms energy: -617.357172 where: bonds (distance) C4'-P energy: -104.068 bonds (distance) P-C4' energy: -120.546 flat angles C4'-P-C4' energy: -130.221 flat angles P-C4'-P energy: -80.948 tors. eta vs tors. theta energy: -181.574 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2142.471834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.471834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.570800 (E_RNA) where: Base-Base interactions energy: -1546.177 where: short stacking energy: -628.197 Base-Backbone interact. energy: -3.141 local terms energy: -600.252098 where: bonds (distance) C4'-P energy: -101.825 bonds (distance) P-C4' energy: -109.918 flat angles C4'-P-C4' energy: -131.269 flat angles P-C4'-P energy: -83.553 tors. eta vs tors. theta energy: -173.686 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2033.920249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.920249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.442997 (E_RNA) where: Base-Base interactions energy: -1488.857 where: short stacking energy: -592.925 Base-Backbone interact. energy: -3.109 local terms energy: -547.476905 where: bonds (distance) C4'-P energy: -89.439 bonds (distance) P-C4' energy: -105.128 flat angles C4'-P-C4' energy: -126.002 flat angles P-C4'-P energy: -74.367 tors. eta vs tors. theta energy: -152.541 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1970.558428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.558428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.282468 (E_RNA) where: Base-Base interactions energy: -1421.815 where: short stacking energy: -595.842 Base-Backbone interact. energy: -2.026 local terms energy: -548.441533 where: bonds (distance) C4'-P energy: -91.815 bonds (distance) P-C4' energy: -101.356 flat angles C4'-P-C4' energy: -120.120 flat angles P-C4'-P energy: -83.769 tors. eta vs tors. theta energy: -151.382 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: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1870.603117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.603117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.000448 (E_RNA) where: Base-Base interactions energy: -1335.570 where: short stacking energy: -543.101 Base-Backbone interact. energy: -0.402 local terms energy: -540.027562 where: bonds (distance) C4'-P energy: -96.247 bonds (distance) P-C4' energy: -103.176 flat angles C4'-P-C4' energy: -121.705 flat angles P-C4'-P energy: -77.574 tors. eta vs tors. theta energy: -141.325 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: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1718.484782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.484782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.380023 (E_RNA) where: Base-Base interactions energy: -1236.929 where: short stacking energy: -531.744 Base-Backbone interact. energy: 0.292 local terms energy: -492.742853 where: bonds (distance) C4'-P energy: -92.799 bonds (distance) P-C4' energy: -90.813 flat angles C4'-P-C4' energy: -114.715 flat angles P-C4'-P energy: -62.942 tors. eta vs tors. theta energy: -131.473 Dist. restrs. and SS energy: 10.895 (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: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1693.332127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.332127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.614578 (E_RNA) where: Base-Base interactions energy: -1209.891 where: short stacking energy: -512.608 Base-Backbone interact. energy: -0.964 local terms energy: -484.759442 where: bonds (distance) C4'-P energy: -104.527 bonds (distance) P-C4' energy: -79.847 flat angles C4'-P-C4' energy: -109.618 flat angles P-C4'-P energy: -66.478 tors. eta vs tors. theta energy: -124.289 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1603.416837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.416837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.462971 (E_RNA) where: Base-Base interactions energy: -1163.551 where: short stacking energy: -491.389 Base-Backbone interact. energy: -1.269 local terms energy: -447.643388 where: bonds (distance) C4'-P energy: -71.551 bonds (distance) P-C4' energy: -94.701 flat angles C4'-P-C4' energy: -95.517 flat angles P-C4'-P energy: -67.433 tors. eta vs tors. theta energy: -118.441 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: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1454.669407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.669407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.928952 (E_RNA) where: Base-Base interactions energy: -1044.088 where: short stacking energy: -425.835 Base-Backbone interact. energy: -2.018 local terms energy: -418.822862 where: bonds (distance) C4'-P energy: -79.051 bonds (distance) P-C4' energy: -85.161 flat angles C4'-P-C4' energy: -98.971 flat angles P-C4'-P energy: -57.298 tors. eta vs tors. theta energy: -98.342 Dist. restrs. and SS energy: 10.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -2256.266748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.266748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.363397 (E_RNA) where: Base-Base interactions energy: -1654.626 where: short stacking energy: -671.111 Base-Backbone interact. energy: -2.089 local terms energy: -604.648459 where: bonds (distance) C4'-P energy: -115.272 bonds (distance) P-C4' energy: -109.801 flat angles C4'-P-C4' energy: -122.950 flat angles P-C4'-P energy: -73.807 tors. eta vs tors. theta energy: -182.818 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -2202.268930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.268930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.683911 (E_RNA) where: Base-Base interactions energy: -1609.873 where: short stacking energy: -638.987 Base-Backbone interact. energy: -3.631 local terms energy: -591.180229 where: bonds (distance) C4'-P energy: -96.673 bonds (distance) P-C4' energy: -113.168 flat angles C4'-P-C4' energy: -123.283 flat angles P-C4'-P energy: -81.790 tors. eta vs tors. theta energy: -176.266 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -2158.868285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.868285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.512693 (E_RNA) where: Base-Base interactions energy: -1579.272 where: short stacking energy: -647.725 Base-Backbone interact. energy: -0.315 local terms energy: -583.926301 where: bonds (distance) C4'-P energy: -103.190 bonds (distance) P-C4' energy: -111.180 flat angles C4'-P-C4' energy: -127.559 flat angles P-C4'-P energy: -68.727 tors. eta vs tors. theta energy: -173.270 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2058.893977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.893977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.520747 (E_RNA) where: Base-Base interactions energy: -1488.109 where: short stacking energy: -623.877 Base-Backbone interact. energy: -3.135 local terms energy: -575.276188 where: bonds (distance) C4'-P energy: -92.047 bonds (distance) P-C4' energy: -106.386 flat angles C4'-P-C4' energy: -131.400 flat angles P-C4'-P energy: -83.149 tors. eta vs tors. theta energy: -162.294 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1993.673934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.673934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.786359 (E_RNA) where: Base-Base interactions energy: -1448.479 where: short stacking energy: -609.806 Base-Backbone interact. energy: -0.736 local terms energy: -546.570554 where: bonds (distance) C4'-P energy: -104.039 bonds (distance) P-C4' energy: -96.349 flat angles C4'-P-C4' energy: -113.198 flat angles P-C4'-P energy: -66.006 tors. eta vs tors. theta energy: -166.980 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1885.714855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.714855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.785197 (E_RNA) where: Base-Base interactions energy: -1352.563 where: short stacking energy: -551.483 Base-Backbone interact. energy: 1.520 local terms energy: -536.741968 where: bonds (distance) C4'-P energy: -105.765 bonds (distance) P-C4' energy: -97.979 flat angles C4'-P-C4' energy: -119.124 flat angles P-C4'-P energy: -68.747 tors. eta vs tors. theta energy: -145.128 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: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1740.188542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.188542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.624084 (E_RNA) where: Base-Base interactions energy: -1246.952 where: short stacking energy: -522.122 Base-Backbone interact. energy: -1.878 local terms energy: -499.793328 where: bonds (distance) C4'-P energy: -84.122 bonds (distance) P-C4' energy: -102.838 flat angles C4'-P-C4' energy: -107.598 flat angles P-C4'-P energy: -74.429 tors. eta vs tors. theta energy: -130.806 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1717.156366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.156366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.685446 (E_RNA) where: Base-Base interactions energy: -1223.408 where: short stacking energy: -511.919 Base-Backbone interact. energy: -1.140 local terms energy: -498.137067 where: bonds (distance) C4'-P energy: -98.923 bonds (distance) P-C4' energy: -114.121 flat angles C4'-P-C4' energy: -106.514 flat angles P-C4'-P energy: -55.663 tors. eta vs tors. theta energy: -122.917 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1631.272509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.272509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.629361 (E_RNA) where: Base-Base interactions energy: -1172.316 where: short stacking energy: -480.198 Base-Backbone interact. energy: 2.872 local terms energy: -470.185037 where: bonds (distance) C4'-P energy: -96.870 bonds (distance) P-C4' energy: -94.554 flat angles C4'-P-C4' energy: -96.253 flat angles P-C4'-P energy: -71.568 tors. eta vs tors. theta energy: -110.940 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: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1435.215017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.215017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.906115 (E_RNA) where: Base-Base interactions energy: -996.737 where: short stacking energy: -399.598 Base-Backbone interact. energy: -0.627 local terms energy: -451.542644 where: bonds (distance) C4'-P energy: -88.721 bonds (distance) P-C4' energy: -91.207 flat angles C4'-P-C4' energy: -109.650 flat angles P-C4'-P energy: -61.457 tors. eta vs tors. theta energy: -100.508 Dist. restrs. and SS energy: 13.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -2255.532460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.532460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.590594 (E_RNA) where: Base-Base interactions energy: -1640.838 where: short stacking energy: -665.609 Base-Backbone interact. energy: -0.375 local terms energy: -619.377106 where: bonds (distance) C4'-P energy: -105.395 bonds (distance) P-C4' energy: -121.697 flat angles C4'-P-C4' energy: -135.834 flat angles P-C4'-P energy: -83.785 tors. eta vs tors. theta energy: -172.666 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -2207.001946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.001946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.502358 (E_RNA) where: Base-Base interactions energy: -1624.360 where: short stacking energy: -654.334 Base-Backbone interact. energy: 1.698 local terms energy: -586.839908 where: bonds (distance) C4'-P energy: -110.740 bonds (distance) P-C4' energy: -120.039 flat angles C4'-P-C4' energy: -109.031 flat angles P-C4'-P energy: -82.389 tors. eta vs tors. theta energy: -164.641 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: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -2167.755376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.755376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.256977 (E_RNA) where: Base-Base interactions energy: -1572.230 where: short stacking energy: -637.109 Base-Backbone interact. energy: -1.693 local terms energy: -600.334698 where: bonds (distance) C4'-P energy: -99.472 bonds (distance) P-C4' energy: -105.901 flat angles C4'-P-C4' energy: -126.393 flat angles P-C4'-P energy: -83.054 tors. eta vs tors. theta energy: -185.515 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: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -2034.463889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.463889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.018711 (E_RNA) where: Base-Base interactions energy: -1464.325 where: short stacking energy: -607.272 Base-Backbone interact. energy: 1.540 local terms energy: -575.233227 where: bonds (distance) C4'-P energy: -110.159 bonds (distance) P-C4' energy: -107.205 flat angles C4'-P-C4' energy: -118.262 flat angles P-C4'-P energy: -75.281 tors. eta vs tors. theta energy: -164.326 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1987.130085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.130085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.949751 (E_RNA) where: Base-Base interactions energy: -1432.812 where: short stacking energy: -580.379 Base-Backbone interact. energy: -0.982 local terms energy: -556.155433 where: bonds (distance) C4'-P energy: -104.899 bonds (distance) P-C4' energy: -104.904 flat angles C4'-P-C4' energy: -122.998 flat angles P-C4'-P energy: -68.381 tors. eta vs tors. theta energy: -154.973 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: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1892.297118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.297118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.132074 (E_RNA) where: Base-Base interactions energy: -1381.389 where: short stacking energy: -575.408 Base-Backbone interact. energy: -0.376 local terms energy: -513.367331 where: bonds (distance) C4'-P energy: -91.225 bonds (distance) P-C4' energy: -83.394 flat angles C4'-P-C4' energy: -103.217 flat angles P-C4'-P energy: -74.671 tors. eta vs tors. theta energy: -160.860 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1740.333873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.333873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.620934 (E_RNA) where: Base-Base interactions energy: -1263.275 where: short stacking energy: -523.077 Base-Backbone interact. energy: 0.112 local terms energy: -486.458119 where: bonds (distance) C4'-P energy: -95.849 bonds (distance) P-C4' energy: -88.607 flat angles C4'-P-C4' energy: -107.672 flat angles P-C4'-P energy: -67.552 tors. eta vs tors. theta energy: -126.779 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: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1753.936590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.936590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.144233 (E_RNA) where: Base-Base interactions energy: -1276.388 where: short stacking energy: -539.441 Base-Backbone interact. energy: 0.030 local terms energy: -480.786057 where: bonds (distance) C4'-P energy: -78.470 bonds (distance) P-C4' energy: -90.623 flat angles C4'-P-C4' energy: -113.594 flat angles P-C4'-P energy: -65.999 tors. eta vs tors. theta energy: -132.100 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1650.299823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.299823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.744961 (E_RNA) where: Base-Base interactions energy: -1209.514 where: short stacking energy: -515.983 Base-Backbone interact. energy: -3.674 local terms energy: -447.556558 where: bonds (distance) C4'-P energy: -81.021 bonds (distance) P-C4' energy: -78.746 flat angles C4'-P-C4' energy: -96.842 flat angles P-C4'-P energy: -68.512 tors. eta vs tors. theta energy: -122.436 Dist. restrs. and SS energy: 10.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1455.725133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.725133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.665010 (E_RNA) where: Base-Base interactions energy: -1043.140 where: short stacking energy: -441.331 Base-Backbone interact. energy: 1.948 local terms energy: -436.473636 where: bonds (distance) C4'-P energy: -91.315 bonds (distance) P-C4' energy: -86.759 flat angles C4'-P-C4' energy: -88.458 flat angles P-C4'-P energy: -56.712 tors. eta vs tors. theta energy: -113.229 Dist. restrs. and SS energy: 21.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -2237.993507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.993507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.170759 (E_RNA) where: Base-Base interactions energy: -1631.010 where: short stacking energy: -677.537 Base-Backbone interact. energy: -2.280 local terms energy: -608.880331 where: bonds (distance) C4'-P energy: -95.229 bonds (distance) P-C4' energy: -113.764 flat angles C4'-P-C4' energy: -132.268 flat angles P-C4'-P energy: -89.659 tors. eta vs tors. theta energy: -177.960 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -2219.225859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.225859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.457671 (E_RNA) where: Base-Base interactions energy: -1630.484 where: short stacking energy: -653.082 Base-Backbone interact. energy: -1.201 local terms energy: -589.773462 where: bonds (distance) C4'-P energy: -109.040 bonds (distance) P-C4' energy: -108.483 flat angles C4'-P-C4' energy: -122.519 flat angles P-C4'-P energy: -79.352 tors. eta vs tors. theta energy: -170.379 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -2135.636488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.636488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.652949 (E_RNA) where: Base-Base interactions energy: -1516.019 where: short stacking energy: -628.175 Base-Backbone interact. energy: -0.346 local terms energy: -625.287673 where: bonds (distance) C4'-P energy: -107.499 bonds (distance) P-C4' energy: -123.505 flat angles C4'-P-C4' energy: -125.082 flat angles P-C4'-P energy: -94.104 tors. eta vs tors. theta energy: -175.098 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -2045.581787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.581787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.975109 (E_RNA) where: Base-Base interactions energy: -1474.810 where: short stacking energy: -585.789 Base-Backbone interact. energy: -1.175 local terms energy: -571.990027 where: bonds (distance) C4'-P energy: -98.971 bonds (distance) P-C4' energy: -108.283 flat angles C4'-P-C4' energy: -122.954 flat angles P-C4'-P energy: -80.452 tors. eta vs tors. theta energy: -161.330 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1951.618977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.618977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.426160 (E_RNA) where: Base-Base interactions energy: -1431.814 where: short stacking energy: -580.369 Base-Backbone interact. energy: -0.788 local terms energy: -521.824290 where: bonds (distance) C4'-P energy: -82.796 bonds (distance) P-C4' energy: -98.574 flat angles C4'-P-C4' energy: -115.416 flat angles P-C4'-P energy: -68.696 tors. eta vs tors. theta energy: -156.342 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1874.449966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.449966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.469771 (E_RNA) where: Base-Base interactions energy: -1337.884 where: short stacking energy: -574.698 Base-Backbone interact. energy: -1.329 local terms energy: -543.256041 where: bonds (distance) C4'-P energy: -108.413 bonds (distance) P-C4' energy: -92.608 flat angles C4'-P-C4' energy: -109.908 flat angles P-C4'-P energy: -70.545 tors. eta vs tors. theta energy: -161.782 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1753.685791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.685791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.466757 (E_RNA) where: Base-Base interactions energy: -1254.600 where: short stacking energy: -535.541 Base-Backbone interact. energy: -1.917 local terms energy: -507.949226 where: bonds (distance) C4'-P energy: -98.201 bonds (distance) P-C4' energy: -98.595 flat angles C4'-P-C4' energy: -112.344 flat angles P-C4'-P energy: -59.128 tors. eta vs tors. theta energy: -139.681 Dist. restrs. and SS energy: 10.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1699.707728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.707728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.218245 (E_RNA) where: Base-Base interactions energy: -1184.880 where: short stacking energy: -493.376 Base-Backbone interact. energy: -0.505 local terms energy: -521.832965 where: bonds (distance) C4'-P energy: -99.372 bonds (distance) P-C4' energy: -107.086 flat angles C4'-P-C4' energy: -113.262 flat angles P-C4'-P energy: -76.825 tors. eta vs tors. theta energy: -125.287 Dist. restrs. and SS energy: 7.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1656.169801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.169801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.648379 (E_RNA) where: Base-Base interactions energy: -1200.075 where: short stacking energy: -483.342 Base-Backbone interact. energy: -0.406 local terms energy: -465.167055 where: bonds (distance) C4'-P energy: -86.459 bonds (distance) P-C4' energy: -94.049 flat angles C4'-P-C4' energy: -97.073 flat angles P-C4'-P energy: -65.444 tors. eta vs tors. theta energy: -122.142 Dist. restrs. and SS energy: 9.479 (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: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1439.585658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.585658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.966814 (E_RNA) where: Base-Base interactions energy: -1024.685 where: short stacking energy: -418.059 Base-Backbone interact. energy: -1.089 local terms energy: -438.192984 where: bonds (distance) C4'-P energy: -86.103 bonds (distance) P-C4' energy: -90.445 flat angles C4'-P-C4' energy: -85.777 flat angles P-C4'-P energy: -68.903 tors. eta vs tors. theta energy: -106.965 Dist. restrs. and SS energy: 24.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -2230.754972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.754972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.076786 (E_RNA) where: Base-Base interactions energy: -1628.802 where: short stacking energy: -667.179 Base-Backbone interact. energy: -2.459 local terms energy: -605.815489 where: bonds (distance) C4'-P energy: -120.447 bonds (distance) P-C4' energy: -104.432 flat angles C4'-P-C4' energy: -126.780 flat angles P-C4'-P energy: -78.955 tors. eta vs tors. theta energy: -175.200 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -2211.052755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.052755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.220630 (E_RNA) where: Base-Base interactions energy: -1620.069 where: short stacking energy: -648.004 Base-Backbone interact. energy: -3.119 local terms energy: -590.033163 where: bonds (distance) C4'-P energy: -111.161 bonds (distance) P-C4' energy: -105.755 flat angles C4'-P-C4' energy: -121.980 flat angles P-C4'-P energy: -74.341 tors. eta vs tors. theta energy: -176.796 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -2130.853098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.853098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.088803 (E_RNA) where: Base-Base interactions energy: -1549.368 where: short stacking energy: -641.457 Base-Backbone interact. energy: 0.213 local terms energy: -586.933225 where: bonds (distance) C4'-P energy: -107.618 bonds (distance) P-C4' energy: -96.280 flat angles C4'-P-C4' energy: -121.573 flat angles P-C4'-P energy: -89.487 tors. eta vs tors. theta energy: -171.975 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -2013.378806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.378806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.278017 (E_RNA) where: Base-Base interactions energy: -1466.952 where: short stacking energy: -598.224 Base-Backbone interact. energy: 0.446 local terms energy: -549.771631 where: bonds (distance) C4'-P energy: -103.644 bonds (distance) P-C4' energy: -97.155 flat angles C4'-P-C4' energy: -118.868 flat angles P-C4'-P energy: -75.195 tors. eta vs tors. theta energy: -154.909 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1989.575019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.575019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.867949 (E_RNA) where: Base-Base interactions energy: -1426.863 where: short stacking energy: -593.073 Base-Backbone interact. energy: -0.427 local terms energy: -566.577964 where: bonds (distance) C4'-P energy: -107.255 bonds (distance) P-C4' energy: -104.182 flat angles C4'-P-C4' energy: -118.770 flat angles P-C4'-P energy: -78.555 tors. eta vs tors. theta energy: -157.816 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1872.913844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.913844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.261963 (E_RNA) where: Base-Base interactions energy: -1360.569 where: short stacking energy: -562.351 Base-Backbone interact. energy: -1.632 local terms energy: -522.060578 where: bonds (distance) C4'-P energy: -93.927 bonds (distance) P-C4' energy: -92.410 flat angles C4'-P-C4' energy: -115.814 flat angles P-C4'-P energy: -78.187 tors. eta vs tors. theta energy: -141.723 Dist. restrs. and SS energy: 11.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1727.562036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.562036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.842834 (E_RNA) where: Base-Base interactions energy: -1218.307 where: short stacking energy: -498.368 Base-Backbone interact. energy: -1.657 local terms energy: -510.878481 where: bonds (distance) C4'-P energy: -87.914 bonds (distance) P-C4' energy: -105.645 flat angles C4'-P-C4' energy: -117.405 flat angles P-C4'-P energy: -66.954 tors. eta vs tors. theta energy: -132.961 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: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1723.751791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.751791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.359619 (E_RNA) where: Base-Base interactions energy: -1223.340 where: short stacking energy: -506.914 Base-Backbone interact. energy: 0.426 local terms energy: -504.445257 where: bonds (distance) C4'-P energy: -88.564 bonds (distance) P-C4' energy: -86.774 flat angles C4'-P-C4' energy: -116.089 flat angles P-C4'-P energy: -83.461 tors. eta vs tors. theta energy: -129.558 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1675.043723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.043723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.788043 (E_RNA) where: Base-Base interactions energy: -1207.654 where: short stacking energy: -506.745 Base-Backbone interact. energy: -0.523 local terms energy: -473.610754 where: bonds (distance) C4'-P energy: -83.563 bonds (distance) P-C4' energy: -82.541 flat angles C4'-P-C4' energy: -116.122 flat angles P-C4'-P energy: -63.794 tors. eta vs tors. theta energy: -127.591 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1470.853759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.853759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.418379 (E_RNA) where: Base-Base interactions energy: -1053.971 where: short stacking energy: -429.730 Base-Backbone interact. energy: 0.004 local terms energy: -431.452263 where: bonds (distance) C4'-P energy: -85.336 bonds (distance) P-C4' energy: -80.493 flat angles C4'-P-C4' energy: -104.831 flat angles P-C4'-P energy: -62.760 tors. eta vs tors. theta energy: -98.034 Dist. restrs. and SS energy: 14.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/ct-5189b77f_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE